From b69c08538fa2cf11bb42b3d0e9a3c2b35fcae5af Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Fri, 23 Jan 2026 20:25:54 +0800 Subject: [PATCH 01/25] Refactor: Encapsulate timer functionality in timer_wrapper.h --- source/source_base/timer_wrapper.h | 56 +++++++++++++++++++ source/source_esolver/esolver_fp.h | 10 +--- source/source_esolver/esolver_ks.cpp | 15 +---- source/source_esolver/esolver_of.cpp | 14 ++--- source/source_esolver/esolver_of_tddft.cpp | 6 +- .../source_pw/module_ofdft/of_print_info.cpp | 32 +++-------- source/source_pw/module_ofdft/of_print_info.h | 20 +++---- 7 files changed, 84 insertions(+), 69 deletions(-) create mode 100644 source/source_base/timer_wrapper.h diff --git a/source/source_base/timer_wrapper.h b/source/source_base/timer_wrapper.h new file mode 100644 index 0000000000..6da3f391e3 --- /dev/null +++ b/source/source_base/timer_wrapper.h @@ -0,0 +1,56 @@ +#ifndef TIMER_WRAPPER_H +#define TIMER_WRAPPER_H + +#include + +#ifdef __MPI +#include +#endif + +namespace ModuleBase { + +/** + * @brief Time point type that works in both MPI and non-MPI environments + */ +typedef double TimePoint; + +/** + * @brief Get current time as a TimePoint + * + * @return TimePoint Current time + */ +inline TimePoint get_time() +{ +#ifdef __MPI + int is_initialized = 0; + MPI_Initialized(&is_initialized); + if (is_initialized) + { + return MPI_Wtime(); + } + else + { + return std::chrono::duration_cast( + std::chrono::system_clock::now().time_since_epoch()).count() / 1e6; + } +#else + return std::chrono::duration_cast( + std::chrono::system_clock::now().time_since_epoch()).count() / 1e6; +#endif +} + +/** + * @brief Calculate duration between two TimePoints in seconds + * + * @param start Start time point + * @param end End time point + * @return double Duration in seconds + */ +inline double get_duration(const TimePoint& start, const TimePoint& end) +{ + return end - start; +} + +} + +#endif // TIMER_WRAPPER_H \ No newline at end of file diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index b2bb8f065e..94faa31e74 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -3,9 +3,7 @@ #include "esolver.h" -#ifndef __MPI -#include -#endif +#include "source_base/timer_wrapper.h" #include "source_basis/module_pw/pw_basis.h" // plane wave basis #include "source_cell/module_symmetry/symmetry.h" // symmetry analysis @@ -83,11 +81,7 @@ class ESolver_FP: public ESolver bool pw_rho_flag = false; ///< flag for pw_rho, 0: not initialized, 1: initialized //! the start time of scf iteration - #ifdef __MPI - double iter_time; - #else - std::chrono::system_clock::time_point iter_time; - #endif + ModuleBase::TimePoint iter_time; }; } // namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 166e7b3fb9..8c0c651172 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -1,4 +1,5 @@ #include "esolver_ks.h" +#include "source_base/timer_wrapper.h" // for jason output information #include "source_io/json_output/init_info.h" @@ -190,11 +191,7 @@ void ESolver_KS::iter_init(UnitCell& ucell, const int istep, const in ModuleIO::write_head(GlobalV::ofs_running, istep, iter, this->basisname); } -#ifdef __MPI - iter_time = MPI_Wtime(); -#else - iter_time = std::chrono::system_clock::now(); -#endif + iter_time = ModuleBase::get_time(); if (PARAM.inp.esolver_type == "ksdft") { @@ -281,13 +278,7 @@ void ESolver_KS::iter_finish(UnitCell& ucell, const int istep, int& i // the end, print time -#ifdef __MPI - double duration = (double)(MPI_Wtime() - iter_time); -#else - double duration - = (std::chrono::duration_cast(std::chrono::system_clock::now() - iter_time)).count() - / static_cast(1e6); -#endif + double duration = ModuleBase::get_duration(iter_time, ModuleBase::get_time()); // print energies elecstate::print_etot(ucell.magnet, *pelec, conv_esolver, iter, drho, diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 4debfde4d5..b17cf6fb9d 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -27,10 +27,10 @@ ESolver_OF::ESolver_OF() ESolver_OF::~ESolver_OF() { - //**************************************************** - // do not add any codes in this deconstructor funcion - //**************************************************** - delete psi_; + //**************************************************** + // do not add any codes in this deconstructor funcion + //**************************************************** + delete psi_; delete[] this->pphi_; for (int i = 0; i < PARAM.inp.nspin; ++i) @@ -137,11 +137,7 @@ void ESolver_OF::runner(UnitCell& ucell, const int istep) this->iter_ = 0; bool conv_esolver = false; // this conv_esolver is added by mohan 20250302 -#ifdef __MPI - this->iter_time = MPI_Wtime(); -#else - this->iter_time = std::chrono::system_clock::now(); -#endif + this->iter_time = ModuleBase::get_time(); while (true) { diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp index daeda628cb..12a398a2f7 100644 --- a/source/source_esolver/esolver_of_tddft.cpp +++ b/source/source_esolver/esolver_of_tddft.cpp @@ -41,11 +41,7 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep) this->iter_ = 0; bool conv_esolver = false; // this conv_esolver is added by mohan 20250302 -#ifdef __MPI - this->iter_time = MPI_Wtime(); -#else - this->iter_time = std::chrono::system_clock::now(); -#endif + this->iter_time = ModuleBase::get_time(); if (this->phi_td.empty()) { diff --git a/source/source_pw/module_ofdft/of_print_info.cpp b/source/source_pw/module_ofdft/of_print_info.cpp index ea411bcb1b..fa19083dcd 100644 --- a/source/source_pw/module_ofdft/of_print_info.cpp +++ b/source/source_pw/module_ofdft/of_print_info.cpp @@ -8,17 +8,13 @@ * and write the components of the total energy into running_log. */ void OFDFT::print_info(const int iter, - #ifdef __MPI - double &iter_time, - #else - std::chrono::system_clock::time_point &iter_time, - #endif - const double &energy_current, - const double &energy_last, - const double &normdLdphi, - const elecstate::ElecState *pelec, - KEDF_Manager *kedf_manager, - const bool conv_esolver) + ModuleBase::TimePoint &iter_time, + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver) { if (iter == 0) { @@ -35,13 +31,7 @@ void OFDFT::print_info(const int iter, {"tn", "TN"} }; std::string iteration = prefix_map[PARAM.inp.of_method] + std::to_string(iter); -#ifdef __MPI - double duration = (double)(MPI_Wtime() - iter_time); -#else - double duration - = (std::chrono::duration_cast(std::chrono::system_clock::now() - iter_time)).count() - / static_cast(1e6); -#endif + double duration = ModuleBase::get_duration(iter_time, ModuleBase::get_time()); std::cout << " " << std::setw(8) << iteration << std::setw(18) << std::scientific << std::setprecision(8) << energy_current * ModuleBase::Ry_to_eV << std::setw(18) << (energy_current - energy_last) * ModuleBase::Ry_to_eV @@ -141,9 +131,5 @@ void OFDFT::print_info(const int iter, GlobalV::ofs_running << table.str() << std::endl; // reset the iter_time for the next iteration -#ifdef __MPI - iter_time = MPI_Wtime(); -#else - iter_time = std::chrono::system_clock::now(); -#endif + iter_time = ModuleBase::get_time(); } diff --git a/source/source_pw/module_ofdft/of_print_info.h b/source/source_pw/module_ofdft/of_print_info.h index b60eeb69db..dd45e6bbc6 100644 --- a/source/source_pw/module_ofdft/of_print_info.h +++ b/source/source_pw/module_ofdft/of_print_info.h @@ -4,24 +4,20 @@ #include "source_estate/elecstate.h" // electronic states #include "source_pw/module_ofdft/kedf_manager.h" -#include +#include "source_base/timer_wrapper.h" namespace OFDFT { void print_info(const int iter, - #ifdef __MPI - double &iter_time, - #else - std::chrono::system_clock::time_point &iter_time, - #endif - const double &energy_current, - const double &energy_last, - const double &normdLdphi, - const elecstate::ElecState *pelec, - KEDF_Manager *kedf_manager, - const bool conv_esolver); + ModuleBase::TimePoint &iter_time, + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver); } From 382926887a20b868df74a8eefef3b299c232fb1a Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Fri, 23 Jan 2026 20:54:14 +0800 Subject: [PATCH 02/25] Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations --- source/source_esolver/esolver.cpp | 51 ++++++++--------------- source/source_esolver/esolver.h | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 28 ++++++++----- source/source_main/driver_run.cpp | 8 +--- 4 files changed, 39 insertions(+), 50 deletions(-) diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp index 2d89673313..4809c6df77 100644 --- a/source/source_esolver/esolver.cpp +++ b/source/source_esolver/esolver.cpp @@ -311,23 +311,23 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell) // of LR-TDDFT is implemented. std::cout << " PREPARING FOR EXCITED STATES." << std::endl; // initialize the 2nd ESolver_LR at the temporary pointer - ModuleESolver::ESolver* p_esolver_lr = nullptr; - if (PARAM.globalv.gamma_only_local) - { - p_esolver_lr = new LR::ESolver_LR( - std::move(*dynamic_cast*>(p_esolver)), - inp, - ucell); - } - else - { - p_esolver_lr = new LR::ESolver_LR, double>( - std::move(*dynamic_cast, double>*>(p_esolver)), - inp, - ucell); - } - // clean the 1st ESolver_KS and swap the pointer - ModuleESolver::clean_esolver(p_esolver, false); // do not call Cblacs_exit, remain it for the 2nd ESolver + ModuleESolver::ESolver* p_esolver_lr = nullptr; + if (PARAM.globalv.gamma_only_local) + { + p_esolver_lr = new LR::ESolver_LR( + std::move(*dynamic_cast*>(p_esolver)), + inp, + ucell); + } + else + { + p_esolver_lr = new LR::ESolver_LR, double>( + std::move(*dynamic_cast, double>*>(p_esolver)), + inp, + ucell); + } + // clean the 1st ESolver_KS and swap the pointer + delete p_esolver; return p_esolver_lr; } #endif @@ -355,20 +355,5 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell) + " line " + std::to_string(__LINE__)); } -void clean_esolver(ESolver*& pesolver, const bool lcao_cblacs_exit) -{ -// Zhang Xiaoyang modified in 2024/7/6: -// Note: because of the init method of serial lcao hsolver -// it needs no release step for it, or this [delete] will cause Segmentation Fault -// Probably it will be modified later. -#ifdef __MPI - delete pesolver; -#ifdef __LCAO - if (lcao_cblacs_exit) - { - Cblacs_exit(1); - } -#endif -#endif -} + } // namespace ModuleESolver diff --git a/source/source_esolver/esolver.h b/source/source_esolver/esolver.h index 6716ea0c96..dd621cfe15 100644 --- a/source/source_esolver/esolver.h +++ b/source/source_esolver/esolver.h @@ -69,7 +69,7 @@ std::string determine_type(); */ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell); -void clean_esolver(ESolver*& pesolver, const bool lcao_cblacs_exit = false); + } // namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 3a2fb57496..47b6648954 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -293,17 +293,25 @@ void ESolver_KS_LCAO::after_all_runners(UnitCell& ucell) ESolver_KS::after_all_runners(ucell); auto* hamilt_lcao = dynamic_cast*>(this->p_hamilt); - if(!hamilt_lcao) - { - ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_all_runners","p_hamilt does not exist"); - } + if(!hamilt_lcao) + { + ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_all_runners","p_hamilt does not exist"); + } - ModuleIO::ctrl_runner_lcao(ucell, - PARAM.inp, this->kv, this->pelec, this->dmat, this->pv, this->Pgrid, - this->gd, this->psi, this->chr, hamilt_lcao, - this->two_center_bundle_, - this->orb_, this->pw_rho, this->pw_rhod, - this->sf, this->locpp.vloc, this->exx_nao, this->solvent); + ModuleIO::ctrl_runner_lcao(ucell, + PARAM.inp, this->kv, this->pelec, this->dmat, this->pv, this->Pgrid, + this->gd, this->psi, this->chr, hamilt_lcao, + this->two_center_bundle_, + this->orb_, this->pw_rho, this->pw_rhod, + this->sf, this->locpp.vloc, this->exx_nao, this->solvent); + + +#ifdef __MPI +#ifdef __LCAO + // Exit BLACS environment for LCAO calculations + Cblacs_exit(1); +#endif +#endif ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners"); } diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index 990aa56751..895b06bf57 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -90,11 +90,6 @@ void Driver::driver_run() else if (cal == "get_pchg" || cal == "get_wf" || cal == "gen_bessel" || cal == "gen_opt_abfs" || cal == "test_memory" || cal == "test_neighbour") { - //! supported "other" functions: - //! get_pchg(LCAO), - //! test_memory(PW,LCAO), - //! test_neighbour(LCAO), - //! gen_bessel(PW), et al. const int istep = 0; p_esolver->others(ucell, istep); } @@ -106,7 +101,8 @@ void Driver::driver_run() //! 5: clean up esolver p_esolver->after_all_runners(ucell); - ModuleESolver::clean_esolver(p_esolver); + delete p_esolver; + this->finalize_hardware(); //! 6: output the json file From fe14b0cb970d13b2d3974be71baaa90b83c9ef89 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 21:48:19 +0800 Subject: [PATCH 03/25] reformat of INPUT, replace tab with blank --- tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT | 32 +++++------ tests/03_NAO_multik/04_NO_KP_GTH/INPUT | 30 +++++----- tests/03_NAO_multik/06_NO_KP_OU/INPUT | 34 +++++------ tests/03_NAO_multik/07_NO_KP_UPF201/INPUT | 30 +++++----- tests/03_NAO_multik/08_NO_KP_bspline/INPUT | 34 +++++------ tests/03_NAO_multik/09_NO_S1_smallg/INPUT | 34 +++++------ tests/03_NAO_multik/10_NO_S2_smallg/INPUT | 36 ++++++------ tests/03_NAO_multik/11_NO_KP_AFM/INPUT | 46 +++++++-------- tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT | 38 ++++++------- tests/03_NAO_multik/13_NO_KP_NC/INPUT | 38 ++++++------- tests/03_NAO_multik/14_NO_KP_NC/INPUT | 32 +++++------ tests/03_NAO_multik/15_NO_KP_OB/INPUT | 36 ++++++------ tests/03_NAO_multik/16_NO_KP_OD/INPUT | 44 +++++++-------- tests/03_NAO_multik/17_NO_KP_OH/INPUT | 36 ++++++------ tests/03_NAO_multik/18_NO_KP_OH2/INPUT | 38 ++++++------- tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT | 48 ++++++++-------- tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT | 38 ++++++------- tests/03_NAO_multik/21_NO_KP_OS/INPUT | 20 +++---- tests/03_NAO_multik/22_NO_KP_OTdH/INPUT | 32 +++++------ tests/03_NAO_multik/24_NO_KP_RE/INPUT | 36 ++++++------ tests/03_NAO_multik/25_NO_KP_CR/INPUT | 36 ++++++------ tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT | 40 ++++++------- tests/03_NAO_multik/27_NO_KP_eadd/INPUT | 36 ++++++------ tests/03_NAO_multik/28_NO_KP_eminus/INPUT | 36 ++++++------ tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT | 40 ++++++------- tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT | 38 ++++++------- tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT | 38 ++++++------- tests/03_NAO_multik/32_NO_KP_wf/INPUT | 36 ++++++------ tests/03_NAO_multik/33_NO_KP_wf0/INPUT | 36 ++++++------ tests/03_NAO_multik/34_NO_KP_pchg/INPUT | 34 +++++------ tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT | 36 ++++++------ tests/03_NAO_multik/36_NO_KP_MU/INPUT | 30 +++++----- tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT | 28 +++++----- tests/03_NAO_multik/38_NO_OP3/INPUT | 32 +++++------ tests/03_NAO_multik/41_NO_KP_MSST/INPUT | 52 ++++++++--------- tests/03_NAO_multik/42_NO_KP_MSST2/INPUT | 52 ++++++++--------- tests/03_NAO_multik/43_NO_KP_NVT/INPUT | 46 +++++++-------- tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT | 52 ++++++++--------- tests/03_NAO_multik/45_NO_KP_QO/INPUT | 28 +++++----- tests/03_NAO_multik/46_NO_0ATOM/INPUT | 34 +++++------ tests/03_NAO_multik/48_NO_KP_symm/INPUT | 38 ++++++------- tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT | 40 ++++++------- tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT | 44 +++++++-------- tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT | 42 +++++++------- tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT | 44 +++++++-------- tests/03_NAO_multik/53_NO_PK_URAMP/INPUT | 56 +++++++++---------- tests/03_NAO_multik/54_NO_PK_PU/INPUT | 52 ++++++++--------- tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT | 54 +++++++++--------- tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT | 54 +++++++++--------- tests/03_NAO_multik/58_NO_MD_2O/INPUT | 42 +++++++------- tests/03_NAO_multik/59_NO_KP_initHR/INPUT | 34 +++++------ tests/03_NAO_multik/60_NO_KP_OW/INPUT | 28 +++++----- tests/03_NAO_multik/61_NO_KP_sol/INPUT | 30 +++++----- tests/03_NAO_multik/62_NO_KP_restart/INPUT | 46 +++++++-------- tests/03_NAO_multik/CASES_CPU.txt | 2 +- tests/03_NAO_multik/md_out_syns/INPUT | 38 ++++++------- tests/03_NAO_multik/nscf_out_pot/INPUT | 28 +++++----- tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT | 14 ++--- tests/03_NAO_multik/scf_in_dmr_Si/INPUT | 34 +++++------ .../scf_in_dmr_Si_spin2_hasbug/INPUT | 36 ++++++------ tests/03_NAO_multik/scf_out_chg_pot/INPUT | 10 ++-- tests/03_NAO_multik/scf_out_chg_tau/INPUT | 4 +- tests/03_NAO_multik/scf_out_dmr_dmk/INPUT | 26 ++++----- .../INPUT | 10 ++-- .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 tests/03_NAO_multik/scf_out_elf/INPUT | 26 ++++----- 69 files changed, 1151 insertions(+), 1153 deletions(-) rename tests/03_NAO_multik/{47_NO_KP_SO_OD => scf_out_dos_nspin4}/INPUT (78%) rename tests/03_NAO_multik/{47_NO_KP_SO_OD => scf_out_dos_nspin4}/KPT (100%) rename tests/03_NAO_multik/{47_NO_KP_SO_OD => scf_out_dos_nspin4}/README (100%) rename tests/03_NAO_multik/{47_NO_KP_SO_OD => scf_out_dos_nspin4}/STRU (100%) rename tests/03_NAO_multik/{47_NO_KP_SO_OD => scf_out_dos_nspin4}/result.ref (100%) diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT b/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT index d0ae6805c5..b61c7bb67b 100644 --- a/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT +++ b/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -kpar 2 +mixing_type broyden +mixing_beta 0.3 +kpar 2 diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/INPUT b/tests/03_NAO_multik/04_NO_KP_GTH/INPUT index 4b8f81dd79..556ecf1ad7 100644 --- a/tests/03_NAO_multik/04_NO_KP_GTH/INPUT +++ b/tests/03_NAO_multik/04_NO_KP_GTH/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation scf -nspin 2 +suffix autotest +calculation scf +nspin 2 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type lcao +basis_type lcao -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/06_NO_KP_OU/INPUT b/tests/03_NAO_multik/06_NO_KP_OU/INPUT index 42f1db6e6c..dc71395004 100644 --- a/tests/03_NAO_multik/06_NO_KP_OU/INPUT +++ b/tests/03_NAO_multik/06_NO_KP_OU/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 -cal_force 1 -force_thr_ev 1.0e-3 +cal_force 1 +force_thr_ev 1.0e-3 diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT b/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT index dc5939dfb8..d23e06bda1 100644 --- a/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT +++ b/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type broyden +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/INPUT b/tests/03_NAO_multik/08_NO_KP_bspline/INPUT index 5ab4795fcf..0c431bbb4d 100644 --- a/tests/03_NAO_multik/08_NO_KP_bspline/INPUT +++ b/tests/03_NAO_multik/08_NO_KP_bspline/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation scf -symmetry 1 +calculation scf +symmetry 1 #Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -smearing_method gaussian -smearing_sigma 0.02 +basis_type lcao +smearing_method gaussian +smearing_sigma 0.02 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -nbspline 10 +mixing_type broyden +mixing_beta 0.4 +nbspline 10 diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/INPUT b/tests/03_NAO_multik/09_NO_S1_smallg/INPUT index c7245f9ec6..d022fd7c89 100644 --- a/tests/03_NAO_multik/09_NO_S1_smallg/INPUT +++ b/tests/03_NAO_multik/09_NO_S1_smallg/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/INPUT b/tests/03_NAO_multik/10_NO_S2_smallg/INPUT index 1b492976a1..db6ac9e338 100644 --- a/tests/03_NAO_multik/10_NO_S2_smallg/INPUT +++ b/tests/03_NAO_multik/10_NO_S2_smallg/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -nspin 2 +nbands 6 +symmetry 1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/INPUT b/tests/03_NAO_multik/11_NO_KP_AFM/INPUT index 2a839a962d..c9e699e8a4 100644 --- a/tests/03_NAO_multik/11_NO_KP_AFM/INPUT +++ b/tests/03_NAO_multik/11_NO_KP_AFM/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +suffix autotest +calculation scf +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 -nspin 2 +nspin 2 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.02 +smearing_method gauss +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -out_mul 1 +out_mul 1 -bx 3 -by 3 -bz 3 +bx 3 +by 3 +bz 3 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT b/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT index ffc5d1d3bf..acebda9070 100644 --- a/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT +++ b/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 20 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 20 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 -nspin 2 +nspin 2 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_beta_mag 0.4 +mixing_type broyden +mixing_beta 0.4 +mixing_beta_mag 0.4 -out_dos 1 +out_dos 1 diff --git a/tests/03_NAO_multik/13_NO_KP_NC/INPUT b/tests/03_NAO_multik/13_NO_KP_NC/INPUT index b320468473..302c9b2cb4 100644 --- a/tests/03_NAO_multik/13_NO_KP_NC/INPUT +++ b/tests/03_NAO_multik/13_NO_KP_NC/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 15 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 15 +scf_thr 1e-7 +scf_nmax 50 -noncolin 1 +noncolin 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.02 +smearing_method gauss +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_ndim 15 -mixing_gg0 1.0 +mixing_type broyden +mixing_beta 0.7 +mixing_ndim 15 +mixing_gg0 1.0 -cal_force 1 +cal_force 1 diff --git a/tests/03_NAO_multik/14_NO_KP_NC/INPUT b/tests/03_NAO_multik/14_NO_KP_NC/INPUT index ed44368b77..a992ca583d 100644 --- a/tests/03_NAO_multik/14_NO_KP_NC/INPUT +++ b/tests/03_NAO_multik/14_NO_KP_NC/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # non-collinear LCAO calculations -basis_type lcao -noncolin 1 -symmetry 1 +basis_type lcao +noncolin 1 +symmetry 1 -calculation scf -ks_solver scalapack_gvx -ecutwfc 26 -scf_thr 1.0e-8 -scf_nmax 200 +calculation scf +ks_solver scalapack_gvx +ecutwfc 26 +scf_thr 1.0e-8 +scf_nmax 200 # smearing method smearing_method gaussian smearing_sigma 0.07 # charge mixing method -mixing_type broyden -mixing_beta 0.5 -mixing_ndim 10 +mixing_type broyden +mixing_beta 0.5 +mixing_ndim 10 # output Mulliken charge -out_mul 1 +out_mul 1 # pseudopotential and orbital directories -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest diff --git a/tests/03_NAO_multik/15_NO_KP_OB/INPUT b/tests/03_NAO_multik/15_NO_KP_OB/INPUT index 94af54e923..bb7199abb5 100644 --- a/tests/03_NAO_multik/15_NO_KP_OB/INPUT +++ b/tests/03_NAO_multik/15_NO_KP_OB/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #out_chg 1 -init_chg file -out_band 1 -out_proj_band 1 -pw_diag_thr 0.00001 +init_chg file +out_band 1 +out_proj_band 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type lcao +basis_type lcao -ks_solver scalapack_gvx +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/16_NO_KP_OD/INPUT b/tests/03_NAO_multik/16_NO_KP_OD/INPUT index 018c953828..67c7a598d7 100644 --- a/tests/03_NAO_multik/16_NO_KP_OD/INPUT +++ b/tests/03_NAO_multik/16_NO_KP_OD/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -out_dos 1 -pw_diag_thr 0.00001 +init_chg file +out_dos 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/17_NO_KP_OH/INPUT b/tests/03_NAO_multik/17_NO_KP_OH/INPUT index 489e9f4ee0..a61a460531 100644 --- a/tests/03_NAO_multik/17_NO_KP_OH/INPUT +++ b/tests/03_NAO_multik/17_NO_KP_OH/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_mat_hs 1 3 -ks_solver scalapack_gvx +out_mat_hs 1 3 +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/INPUT b/tests/03_NAO_multik/18_NO_KP_OH2/INPUT index 08ab40f702..ed21e1725e 100644 --- a/tests/03_NAO_multik/18_NO_KP_OH2/INPUT +++ b/tests/03_NAO_multik/18_NO_KP_OH2/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 1 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -out_mat_hs2 1 5 -ks_solver scalapack_gvx +out_mat_hs2 1 5 +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT b/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT index 0c2e3529b6..a0665301b2 100644 --- a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT +++ b/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #out_chg 1 -init_chg file -out_mat_hs2 1 -out_mat_r 1 -out_mat_t 1 -pw_diag_thr 0.00001 +init_chg file +out_mat_hs2 1 +out_mat_r 1 +out_mat_t 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT b/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT index 28a20ad86b..4c44f6cb40 100644 --- a/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT +++ b/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 20 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 100 -nspin 4 +nspin 4 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 -out_mat_hs2 1 -out_mat_r 1 -out_ndigits 5 +out_mat_hs2 1 +out_mat_r 1 +out_ndigits 5 diff --git a/tests/03_NAO_multik/21_NO_KP_OS/INPUT b/tests/03_NAO_multik/21_NO_KP_OS/INPUT index 948f0203c3..1a5db6608b 100644 --- a/tests/03_NAO_multik/21_NO_KP_OS/INPUT +++ b/tests/03_NAO_multik/21_NO_KP_OS/INPUT @@ -1,11 +1,11 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #ecutwfc 100 -smearing_method fixed -ecutwfc 10 -scf_thr 1e-6 -basis_type lcao -calculation get_s -out_mat_ds 1 +smearing_method fixed +ecutwfc 10 +scf_thr 1e-6 +basis_type lcao +calculation get_s +out_mat_ds 1 diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT b/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT index d82191ff1b..89e768efdf 100644 --- a/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT +++ b/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 10 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 10 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -out_mat_dh 1 -out_mat_t 1 +out_mat_dh 1 +out_mat_t 1 diff --git a/tests/03_NAO_multik/24_NO_KP_RE/INPUT b/tests/03_NAO_multik/24_NO_KP_RE/INPUT index 739576add1..027cdbab2a 100644 --- a/tests/03_NAO_multik/24_NO_KP_RE/INPUT +++ b/tests/03_NAO_multik/24_NO_KP_RE/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation relax +nbands 8 +calculation relax #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 +ecutwfc 10 +scf_nmax 20 -basis_type lcao -relax_nmax 2 +basis_type lcao +relax_nmax 2 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 -relax_new 0 +relax_new 0 diff --git a/tests/03_NAO_multik/25_NO_KP_CR/INPUT b/tests/03_NAO_multik/25_NO_KP_CR/INPUT index b9205d78a6..8597ed2934 100644 --- a/tests/03_NAO_multik/25_NO_KP_CR/INPUT +++ b/tests/03_NAO_multik/25_NO_KP_CR/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 +ecutwfc 10 +scf_nmax 20 -basis_type lcao -relax_nmax 2 +basis_type lcao +relax_nmax 2 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 -relax_new 0 +relax_new 0 diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT b/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT index fd216bc63c..525180360d 100644 --- a/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT +++ b/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -relax_new 0 +relax_new 0 diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/INPUT b/tests/03_NAO_multik/27_NO_KP_eadd/INPUT index 91846c4e12..c5d4c9dc39 100644 --- a/tests/03_NAO_multik/27_NO_KP_eadd/INPUT +++ b/tests/03_NAO_multik/27_NO_KP_eadd/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 9 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT b/tests/03_NAO_multik/28_NO_KP_eminus/INPUT index 832fa1a363..18da06412d 100644 --- a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT +++ b/tests/03_NAO_multik/28_NO_KP_eminus/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT b/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT index 22dd3cb18c..704eee24f9 100644 --- a/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT +++ b/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nspin 2 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nspin 2 +nelec 9 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -nupdown 1.0 +nupdown 1.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT b/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT index 15a07dcb8a..984d578b03 100644 --- a/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT +++ b/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 -nspin 2 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT b/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT index 56f29bd502..c3de8edf8a 100644 --- a/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT +++ b/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nspin 2 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nspin 2 +nelec 9 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -nupdown 0.0 -out_mul 1 +nupdown 0.0 +out_mul 1 diff --git a/tests/03_NAO_multik/32_NO_KP_wf/INPUT b/tests/03_NAO_multik/32_NO_KP_wf/INPUT index 6c25a14814..c60691f686 100644 --- a/tests/03_NAO_multik/32_NO_KP_wf/INPUT +++ b/tests/03_NAO_multik/32_NO_KP_wf/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest #calculation scf #out_wfc_lcao 1 -calculation get_wf -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ./ +calculation get_wf +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ./ -out_wfc_norm 1 -out_wfc_re_im 1 +out_wfc_norm 1 +out_wfc_re_im 1 -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT b/tests/03_NAO_multik/33_NO_KP_wf0/INPUT index a6b29618b4..809e055d05 100644 --- a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT +++ b/tests/03_NAO_multik/33_NO_KP_wf0/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest #calculation scf #out_wfc_lcao 1 -calculation get_wf -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +calculation get_wf +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../32_NO_KP_wf/ -out_wfc_norm 1 -out_wfc_re_im 1 +out_wfc_norm 1 +out_wfc_re_im 1 -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT b/tests/03_NAO_multik/34_NO_KP_pchg/INPUT index abd94c0d3e..2fb843866b 100644 --- a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT +++ b/tests/03_NAO_multik/34_NO_KP_pchg/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -calculation get_pchg -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../32_NO_KP_wf/ -out_pchg 1 +out_pchg 1 #if_separate_k true -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT b/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT index 4b1182e307..f987bd93dc 100644 --- a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT +++ b/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -calculation get_pchg -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../32_NO_KP_wf/ -out_pchg 1 -if_separate_k true +out_pchg 1 +if_separate_k true -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/36_NO_KP_MU/INPUT b/tests/03_NAO_multik/36_NO_KP_MU/INPUT index 1a20f7d19e..51bc881397 100644 --- a/tests/03_NAO_multik/36_NO_KP_MU/INPUT +++ b/tests/03_NAO_multik/36_NO_KP_MU/INPUT @@ -1,20 +1,20 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation scf -out_mul 1 -cal_force 1 -cal_stress 1 +calculation scf +out_mul 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT b/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT index 9b55d3bce6..b14291f2bc 100644 --- a/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT +++ b/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation nscf -out_mul 1 -read_file_dir . +calculation nscf +out_mul 1 +read_file_dir . diff --git a/tests/03_NAO_multik/38_NO_OP3/INPUT b/tests/03_NAO_multik/38_NO_OP3/INPUT index 1f239fd37f..b95eaeddd1 100644 --- a/tests/03_NAO_multik/38_NO_OP3/INPUT +++ b/tests/03_NAO_multik/38_NO_OP3/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 1 -out_pot 3 +suffix autotest +calculation scf +nbands 6 +symmetry 1 +out_pot 3 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/INPUT b/tests/03_NAO_multik/41_NO_KP_MSST/INPUT index 1b643202e3..ac8d0f9827 100644 --- a/tests/03_NAO_multik/41_NO_KP_MSST/INPUT +++ b/tests/03_NAO_multik/41_NO_KP_MSST/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 -basis_type lcao -md_nstep 2 +basis_type lcao +md_nstep 2 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -smearing_method gauss -smearing_sigma 0.001 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 +smearing_method gauss +smearing_sigma 0.001 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 -msst_qmass 1 -msst_vel 10 +msst_qmass 1 +msst_vel 10 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT b/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT index 5bc4c3eaf8..a76612b096 100644 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT +++ b/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 -basis_type lcao -ks_solver scalapack_gvx +basis_type lcao +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 2 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -md_prec_level 2 -init_vel 1 -msst_qmass 1 -msst_vel 10 +md_nstep 2 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +md_prec_level 2 +init_vel 1 +msst_qmass 1 +msst_vel 10 diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/INPUT b/tests/03_NAO_multik/43_NO_KP_NVT/INPUT index 05245deb25..8847fb3634 100644 --- a/tests/03_NAO_multik/43_NO_KP_NVT/INPUT +++ b/tests/03_NAO_multik/43_NO_KP_NVT/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 -basis_type lcao -md_nstep 2 +basis_type lcao +md_nstep 2 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 -md_tchain 4 -md_type nvt -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_tchain 4 +md_type nvt +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT b/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT index 271ac47277..8e3c398858 100644 --- a/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT +++ b/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 -basis_type lcao -md_nstep 3 +basis_type lcao +md_nstep 3 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -out_wfc_lcao 1 -out_freq_ion 2 -out_app_flag 0 +out_wfc_lcao 1 +out_freq_ion 2 +out_app_flag 0 -md_type nve -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_type nve +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 diff --git a/tests/03_NAO_multik/45_NO_KP_QO/INPUT b/tests/03_NAO_multik/45_NO_KP_QO/INPUT index 682f1df6b3..e5e75e105d 100644 --- a/tests/03_NAO_multik/45_NO_KP_QO/INPUT +++ b/tests/03_NAO_multik/45_NO_KP_QO/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation scf -ecutwfc 20 -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao +calculation scf +ecutwfc 20 +scf_nmax 100 +scf_thr 1e-6 +basis_type lcao -qo_switch 1 # turn on QO analysis output -qo_basis pswfc # use pseudowavefunction read from pseudopotentials -qo_screening_coeff 0.5 # controls the shrink of AO basis, larger value means tighter basis -qo_thr 1e-6 # controls the accuracy of QO basis -symmetry -1 # to ensure matrix elements of symmetry kpoints can be cancelled +qo_switch 1 # turn on QO analysis output +qo_basis pswfc # use pseudowavefunction read from pseudopotentials +qo_screening_coeff 0.5 # controls the shrink of AO basis, larger value means tighter basis +qo_thr 1e-6 # controls the accuracy of QO basis +symmetry -1 # to ensure matrix elements of symmetry kpoints can be cancelled diff --git a/tests/03_NAO_multik/46_NO_0ATOM/INPUT b/tests/03_NAO_multik/46_NO_0ATOM/INPUT index abe15ed4a0..26f066737f 100644 --- a/tests/03_NAO_multik/46_NO_0ATOM/INPUT +++ b/tests/03_NAO_multik/46_NO_0ATOM/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB/ -orbital_dir ../../PP_ORB/ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB/ +orbital_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0002 +smearing_method gauss +smearing_sigma 0.0002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +mixing_type broyden +mixing_beta 0.7 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 diff --git a/tests/03_NAO_multik/48_NO_KP_symm/INPUT b/tests/03_NAO_multik/48_NO_KP_symm/INPUT index b88298f0db..7d153b395b 100644 --- a/tests/03_NAO_multik/48_NO_KP_symm/INPUT +++ b/tests/03_NAO_multik/48_NO_KP_symm/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 +suffix autotest +calculation scf +ntype 1 #nbands 46 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-1 -scf_nmax 1 -cal_force 1 -cal_stress 1 +ecutwfc 10 +scf_thr 1e-1 +scf_nmax 1 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.1 -ks_solver genelpa -symmetry_prec 1e-5 \ No newline at end of file +mixing_type broyden +mixing_beta 0.1 +ks_solver genelpa +symmetry_prec 1e-5 diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT b/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT index 83222fd70c..b1fad0806d 100644 --- a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT +++ b/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT @@ -1,20 +1,20 @@ -INPUT_PARAMETERS -ecutwfc 10 -scf_thr 1e-04 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -vdw_method d3_0 -vdw_abc 1 -suffix autotest -calculation scf -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe +INPUT_PARAMETERS +ecutwfc 10 +scf_thr 1e-04 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.4 +vdw_method d3_0 +vdw_abc 1 +suffix autotest +calculation scf +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT b/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT index a0753cdbc6..e206a5f756 100644 --- a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT +++ b/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d3_bj -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d3_bj +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT b/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT index a66be66b03..79e889771e 100644 --- a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT +++ b/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d2 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d2 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT b/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT index 62b007f191..04075233e0 100644 --- a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT +++ b/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d3_0 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d3_0 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT b/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT index bc546f2806..4baa8e134c 100644 --- a/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT +++ b/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS -suffix autotest -nbands 20 +INPUT_PARAMETERS +suffix autotest +nbands 20 -calculation scf -ecutwfc 10 -scf_thr 1.0e-6 -scf_nmax 500 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-6 +scf_nmax 500 +out_chg 0 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.01 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -mixing_type broyden -mixing_beta 0.2 -mixing_restart 5e-3 -mixing_dmr 1 -mixing_ndim 15 +mixing_type broyden +mixing_beta 0.2 +mixing_restart 5e-3 +mixing_dmr 1 +mixing_ndim 15 -ks_solver genelpa -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 2 +ks_solver genelpa +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 2 #Parameters of DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -uramping 2.5 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +uramping 2.5 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/54_NO_PK_PU/INPUT b/tests/03_NAO_multik/54_NO_PK_PU/INPUT index afcc106f98..2de6ae9ac1 100644 --- a/tests/03_NAO_multik/54_NO_PK_PU/INPUT +++ b/tests/03_NAO_multik/54_NO_PK_PU/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS -suffix autotest -nbands 28 +INPUT_PARAMETERS +suffix autotest +nbands 28 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.01 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.4 -mixing_restart 1e-3 -mixing_dmr 1 +mixing_type broyden +mixing_beta 0.4 +mixing_restart 1e-3 +mixing_dmr 1 #mixing_gg0 1.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 2 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT b/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT index a78d18ab6a..7dbe626fe6 100644 --- a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT +++ b/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS -suffix autotest -nbands 25 +INPUT_PARAMETERS +suffix autotest +nbands 25 -calculation scf -ecutwfc 3 -scf_thr 1.0e-6 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 3 +scf_thr 1.0e-6 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.01 +smearing_method gaussian +smearing_sigma 0.01 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.4 -mixing_restart 1e-3 -mixing_dmr 1 +mixing_type broyden +mixing_beta 0.4 +mixing_restart 1e-3 +mixing_dmr 1 #mixing_gg0 1.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 1 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 1 #Parameters of DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT b/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT index 73ef70f948..1cac7d6368 100644 --- a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT +++ b/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS -suffix autotest -nbands 40 +INPUT_PARAMETERS +suffix autotest +nbands 40 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.01 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay -mixing_beta 0.3 -mixing_restart 1e-3 -mixing_dmr 1 -mixing_gg0 1.1 +mixing_type pulay +mixing_beta 0.3 +mixing_restart 1e-3 +mixing_dmr 1 +mixing_gg0 1.1 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -noncolin 1 -lspinorb 1 -cal_force 1 -cal_stress 1 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +noncolin 1 +lspinorb 1 +cal_force 1 +cal_stress 1 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -hubbard_u 5.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 +hubbard_u 5.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/58_NO_MD_2O/INPUT b/tests/03_NAO_multik/58_NO_MD_2O/INPUT index 4fafba7b6a..de47d9597c 100644 --- a/tests/03_NAO_multik/58_NO_MD_2O/INPUT +++ b/tests/03_NAO_multik/58_NO_MD_2O/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -basis_type lcao -md_nstep 3 +basis_type lcao +md_nstep 3 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 smearing_method gaussian smearing_sigma 0.002 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_tfreq 0.1 -md_tfirst 10 -init_vel 1 +md_tfreq 0.1 +md_tfirst 10 +init_vel 1 -chg_extrap second-order +chg_extrap second-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT b/tests/03_NAO_multik/59_NO_KP_initHR/INPUT index b146d03d7a..87f70d417a 100644 --- a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT +++ b/tests/03_NAO_multik/59_NO_KP_initHR/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type broyden +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #out_mat_hs2 1 -init_chg hr -read_file_dir ./ +init_chg hr +read_file_dir ./ diff --git a/tests/03_NAO_multik/60_NO_KP_OW/INPUT b/tests/03_NAO_multik/60_NO_KP_OW/INPUT index 88a9b77253..94a4c1dca1 100644 --- a/tests/03_NAO_multik/60_NO_KP_OW/INPUT +++ b/tests/03_NAO_multik/60_NO_KP_OW/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type lcao -out_wfc_lcao 1 +calculation scf +basis_type lcao +out_wfc_lcao 1 -symmetry 0 +symmetry 0 -nbands 4 -latname sc -ecutwfc 25.0 -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 +scf_thr 1e-10 -suffix autotest -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/61_NO_KP_sol/INPUT b/tests/03_NAO_multik/61_NO_KP_sol/INPUT index 05a2041623..2d272a629b 100644 --- a/tests/03_NAO_multik/61_NO_KP_sol/INPUT +++ b/tests/03_NAO_multik/61_NO_KP_sol/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 2 -calculation scf -basis_type lcao -scf_thr 1e-7 +nbands 2 +calculation scf +basis_type lcao +scf_thr 1e-7 #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 +ecutwfc 10 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/INPUT b/tests/03_NAO_multik/62_NO_KP_restart/INPUT index e2ce8d4a2f..6f69c927d1 100644 --- a/tests/03_NAO_multik/62_NO_KP_restart/INPUT +++ b/tests/03_NAO_multik/62_NO_KP_restart/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 +suffix autotest +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #kspacing 0.06 #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -pseudo_mesh 1 -pseudo_rcut 10.0 +pseudo_mesh 1 +pseudo_rcut 10.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #restart_save 1 -restart_load 1 -read_file_dir ./ +restart_load 1 +read_file_dir ./ -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 716126236a..1e6f936e0c 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,5 +1,6 @@ scf_in_dmr_GaAs scf_in_dmr_Si +scf_out_dos_nspin4 scf_out_chg_pot scf_out_dmr_dmk scf_out_chg_tau @@ -46,7 +47,6 @@ md_out_syns 44_NO_KP_MD_OW 45_NO_KP_QO 46_NO_0ATOM -47_NO_KP_SO_OD 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC 50_NO_KP_CR_VDW3BJ diff --git a/tests/03_NAO_multik/md_out_syns/INPUT b/tests/03_NAO_multik/md_out_syns/INPUT index 5a54d9e025..56d8105de8 100644 --- a/tests/03_NAO_multik/md_out_syns/INPUT +++ b/tests/03_NAO_multik/md_out_syns/INPUT @@ -1,32 +1,32 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation md +#Parameters (General) +suffix autotest + +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 +ecutwfc 10 +scf_nmax 50 scf_thr 1.0e-6 -basis_type lcao +basis_type lcao md_nstep 2 cal_stress 1 cal_force 1 -smearing_method gaussian -smearing_sigma 0.002 -mixing_type broyden -mixing_beta 0.7 +smearing_method gaussian +smearing_sigma 0.002 +mixing_type broyden +mixing_beta 0.7 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -cal_syns 1 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +cal_syns 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/nscf_out_pot/INPUT b/tests/03_NAO_multik/nscf_out_pot/INPUT index ac963c35b5..78562bc4cd 100644 --- a/tests/03_NAO_multik/nscf_out_pot/INPUT +++ b/tests/03_NAO_multik/nscf_out_pot/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation nscf -nbands 6 -symmetry 1 -out_pot 1 5 +nbands 6 +symmetry 1 +out_pot 1 5 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 read_file_dir ./ -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT index 5f788535a8..e955b404c6 100644 --- a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT @@ -1,7 +1,7 @@ INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB gamma_only 0 @@ -19,9 +19,9 @@ scf_nmax 100 basis_type lcao ks_solver scalapack_gvx #out_dmr 1 -init_chg dm -read_file_dir ./ +init_chg dm +read_file_dir ./ -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 force_thr_ev 0.001 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT index f223b220aa..21de30761e 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT @@ -1,36 +1,36 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 mixing_gg0 1.5 ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT index 65f167785e..68a573ef92 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT @@ -1,37 +1,37 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -nspin 2 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +nspin 2 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 mixing_gg0 1.5 ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_chg_pot/INPUT b/tests/03_NAO_multik/scf_out_chg_pot/INPUT index 43050c5748..30d7c30644 100644 --- a/tests/03_NAO_multik/scf_out_chg_pot/INPUT +++ b/tests/03_NAO_multik/scf_out_chg_pot/INPUT @@ -1,7 +1,7 @@ INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB gamma_only 0 @@ -18,5 +18,5 @@ ks_solver scalapack_gvx out_chg 2 5 // 2 outputs the initial charge density out_pot 1 5 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/INPUT b/tests/03_NAO_multik/scf_out_chg_tau/INPUT index 73afeb934c..c489504759 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/INPUT +++ b/tests/03_NAO_multik/scf_out_chg_tau/INPUT @@ -29,5 +29,5 @@ mixing_type broyden mixing_beta 0.7 mixing_gg0 0.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT index 863da5b7c7..6f860345e9 100644 --- a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT @@ -1,25 +1,25 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-8 -scf_nmax 10 +ecutwfc 10 +scf_thr 1e-8 +scf_nmax 10 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # output dmr, dmk -out_dmr 1 5 -out_dmk 1 3 +out_dmr 1 5 +out_dmk 1 3 diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT b/tests/03_NAO_multik/scf_out_dos_nspin4/INPUT similarity index 78% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT rename to tests/03_NAO_multik/scf_out_dos_nspin4/INPUT index 03ff221bdd..cc94233170 100644 --- a/tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT +++ b/tests/03_NAO_multik/scf_out_dos_nspin4/INPUT @@ -1,10 +1,9 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -#nbands 40 gamma_only 0 calculation scf @@ -24,7 +23,6 @@ cal_stress 1 #Parameters (LCAO) basis_type lcao ks_solver scalapack_gvx -out_dmk 0 pw_diag_thr 0.00001 mixing_type pulay diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/KPT b/tests/03_NAO_multik/scf_out_dos_nspin4/KPT similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/KPT rename to tests/03_NAO_multik/scf_out_dos_nspin4/KPT diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/README b/tests/03_NAO_multik/scf_out_dos_nspin4/README similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/README rename to tests/03_NAO_multik/scf_out_dos_nspin4/README diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/STRU b/tests/03_NAO_multik/scf_out_dos_nspin4/STRU similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/STRU rename to tests/03_NAO_multik/scf_out_dos_nspin4/STRU diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/result.ref b/tests/03_NAO_multik/scf_out_dos_nspin4/result.ref similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/result.ref rename to tests/03_NAO_multik/scf_out_dos_nspin4/result.ref diff --git a/tests/03_NAO_multik/scf_out_elf/INPUT b/tests/03_NAO_multik/scf_out_elf/INPUT index a8e6c17903..4929511fcf 100644 --- a/tests/03_NAO_multik/scf_out_elf/INPUT +++ b/tests/03_NAO_multik/scf_out_elf/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 20 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 100 nspin 4 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 mixing_gg0 0.0 -out_elf 1 +out_elf 1 From a65402e7a44fb3cbdfb50bc5431e1464d5818d7a Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 21:50:57 +0800 Subject: [PATCH 04/25] rename 44 and 45 directories --- tests/03_NAO_multik/CASES_CPU.txt | 4 ++-- tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/INPUT | 0 tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/KPT | 0 tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/STRU | 0 tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/result.ref | 0 .../{44_NO_KP_MD_OW => md_out_wf}/wfk1g3_nao_mod.txt.ref | 0 tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/INPUT | 0 tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/KPT | 0 tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/STRU | 0 tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/result.ref | 0 10 files changed, 2 insertions(+), 2 deletions(-) rename tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/INPUT (100%) rename tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/KPT (100%) rename tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/STRU (100%) rename tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/result.ref (100%) rename tests/03_NAO_multik/{44_NO_KP_MD_OW => md_out_wf}/wfk1g3_nao_mod.txt.ref (100%) rename tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/INPUT (100%) rename tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/KPT (100%) rename tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/STRU (100%) rename tests/03_NAO_multik/{45_NO_KP_QO => scf_out_qo}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 1e6f936e0c..d79b4999ac 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -5,7 +5,9 @@ scf_out_chg_pot scf_out_dmr_dmk scf_out_chg_tau scf_out_elf +scf_out_qo nscf_out_pot +md_out_wf md_out_syns 03_NO_KP_15_kpar 04_NO_KP_GTH @@ -44,8 +46,6 @@ md_out_syns 41_NO_KP_MSST 42_NO_KP_MSST2 43_NO_KP_NVT -44_NO_KP_MD_OW -45_NO_KP_QO 46_NO_0ATOM 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT b/tests/03_NAO_multik/md_out_wf/INPUT similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT rename to tests/03_NAO_multik/md_out_wf/INPUT diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/KPT b/tests/03_NAO_multik/md_out_wf/KPT similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/KPT rename to tests/03_NAO_multik/md_out_wf/KPT diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/STRU b/tests/03_NAO_multik/md_out_wf/STRU similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/STRU rename to tests/03_NAO_multik/md_out_wf/STRU diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/result.ref b/tests/03_NAO_multik/md_out_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/result.ref rename to tests/03_NAO_multik/md_out_wf/result.ref diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/wfk1g3_nao_mod.txt.ref b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/wfk1g3_nao_mod.txt.ref rename to tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref diff --git a/tests/03_NAO_multik/45_NO_KP_QO/INPUT b/tests/03_NAO_multik/scf_out_qo/INPUT similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/INPUT rename to tests/03_NAO_multik/scf_out_qo/INPUT diff --git a/tests/03_NAO_multik/45_NO_KP_QO/KPT b/tests/03_NAO_multik/scf_out_qo/KPT similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/KPT rename to tests/03_NAO_multik/scf_out_qo/KPT diff --git a/tests/03_NAO_multik/45_NO_KP_QO/STRU b/tests/03_NAO_multik/scf_out_qo/STRU similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/STRU rename to tests/03_NAO_multik/scf_out_qo/STRU diff --git a/tests/03_NAO_multik/45_NO_KP_QO/result.ref b/tests/03_NAO_multik/scf_out_qo/result.ref similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/result.ref rename to tests/03_NAO_multik/scf_out_qo/result.ref From ac9b94b971cdd5aa025e001f33028e7398de4550 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 21:52:02 +0800 Subject: [PATCH 05/25] rename 4 --- tests/03_NAO_multik/CASES_CPU.txt | 2 +- tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/INPUT | 0 tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/KPT | 0 tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/README | 0 tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/STRU | 0 tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/result.ref | 0 6 files changed, 1 insertion(+), 1 deletion(-) rename tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/INPUT (100%) rename tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/KPT (100%) rename tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/README (100%) rename tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/STRU (100%) rename tests/03_NAO_multik/{43_NO_KP_NVT => md_nvt}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index d79b4999ac..6dc85f3e4e 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -7,6 +7,7 @@ scf_out_chg_tau scf_out_elf scf_out_qo nscf_out_pot +md_nvt md_out_wf md_out_syns 03_NO_KP_15_kpar @@ -45,7 +46,6 @@ md_out_syns 38_NO_OP3 41_NO_KP_MSST 42_NO_KP_MSST2 -43_NO_KP_NVT 46_NO_0ATOM 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/INPUT b/tests/03_NAO_multik/md_nvt/INPUT similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/INPUT rename to tests/03_NAO_multik/md_nvt/INPUT diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/KPT b/tests/03_NAO_multik/md_nvt/KPT similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/KPT rename to tests/03_NAO_multik/md_nvt/KPT diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/README b/tests/03_NAO_multik/md_nvt/README similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/README rename to tests/03_NAO_multik/md_nvt/README diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/STRU b/tests/03_NAO_multik/md_nvt/STRU similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/STRU rename to tests/03_NAO_multik/md_nvt/STRU diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/result.ref b/tests/03_NAO_multik/md_nvt/result.ref similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/result.ref rename to tests/03_NAO_multik/md_nvt/result.ref From a04016ca7dfe47bd96a098c438f8616515627aa0 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 21:56:40 +0800 Subject: [PATCH 06/25] rename 54 55 56 --- tests/03_NAO_multik/CASES_CPU.txt | 8 ++++---- tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/INPUT | 0 tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/KPT | 0 tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/README | 0 tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/STRU | 0 .../03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/result.ref | 0 tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/INPUT | 5 ----- tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin1}/KPT | 0 .../03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/README | 0 tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/STRU | 0 .../{55_NO_PK_PU_S1 => scf_u_spin1}/result.ref | 0 tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/INPUT | 5 ----- tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin2}/KPT | 0 tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/README | 0 tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/STRU | 0 .../03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/result.ref | 0 tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/INPUT | 5 ----- tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/KPT | 0 .../03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/README | 0 tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/STRU | 0 .../{56_NO_PK_PU_SO => scf_u_spin4}/result.ref | 0 21 files changed, 4 insertions(+), 19 deletions(-) rename tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/INPUT (100%) rename tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/KPT (100%) rename tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/README (100%) rename tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/STRU (100%) rename tests/03_NAO_multik/{46_NO_0ATOM => scf_0atoms}/result.ref (100%) rename tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/INPUT (91%) rename tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin1}/KPT (100%) rename tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/README (100%) rename tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/STRU (100%) rename tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin1}/result.ref (100%) rename tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/INPUT (91%) rename tests/03_NAO_multik/{55_NO_PK_PU_S1 => scf_u_spin2}/KPT (100%) rename tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/README (100%) rename tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/STRU (100%) rename tests/03_NAO_multik/{54_NO_PK_PU => scf_u_spin2}/result.ref (100%) rename tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/INPUT (91%) rename tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/KPT (100%) rename tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/README (100%) rename tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/STRU (100%) rename tests/03_NAO_multik/{56_NO_PK_PU_SO => scf_u_spin4}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 6dc85f3e4e..802755d20a 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,3 +1,7 @@ +scf_u_spin1 +scf_u_spin2 +scf_u_spin4 +scf_0atoms scf_in_dmr_GaAs scf_in_dmr_Si scf_out_dos_nspin4 @@ -46,16 +50,12 @@ md_out_syns 38_NO_OP3 41_NO_KP_MSST 42_NO_KP_MSST2 -46_NO_0ATOM 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC 50_NO_KP_CR_VDW3BJ 51_NO_KP_CR_VDW2 52_NO_KP_CR_VDW3 53_NO_PK_URAMP -54_NO_PK_PU -55_NO_PK_PU_S1 -56_NO_PK_PU_SO 58_NO_MD_2O 60_NO_KP_OW 61_NO_KP_sol diff --git a/tests/03_NAO_multik/46_NO_0ATOM/INPUT b/tests/03_NAO_multik/scf_0atoms/INPUT similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/INPUT rename to tests/03_NAO_multik/scf_0atoms/INPUT diff --git a/tests/03_NAO_multik/46_NO_0ATOM/KPT b/tests/03_NAO_multik/scf_0atoms/KPT similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/KPT rename to tests/03_NAO_multik/scf_0atoms/KPT diff --git a/tests/03_NAO_multik/46_NO_0ATOM/README b/tests/03_NAO_multik/scf_0atoms/README similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/README rename to tests/03_NAO_multik/scf_0atoms/README diff --git a/tests/03_NAO_multik/46_NO_0ATOM/STRU b/tests/03_NAO_multik/scf_0atoms/STRU similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/STRU rename to tests/03_NAO_multik/scf_0atoms/STRU diff --git a/tests/03_NAO_multik/46_NO_0ATOM/result.ref b/tests/03_NAO_multik/scf_0atoms/result.ref similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/result.ref rename to tests/03_NAO_multik/scf_0atoms/result.ref diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT b/tests/03_NAO_multik/scf_u_spin1/INPUT similarity index 91% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT rename to tests/03_NAO_multik/scf_u_spin1/INPUT index 7dbe626fe6..e90fa5a98d 100644 --- a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT +++ b/tests/03_NAO_multik/scf_u_spin1/INPUT @@ -8,11 +8,6 @@ scf_thr 1.0e-6 scf_nmax 50 out_chg 0 -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - smearing_method gaussian smearing_sigma 0.01 diff --git a/tests/03_NAO_multik/54_NO_PK_PU/KPT b/tests/03_NAO_multik/scf_u_spin1/KPT similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/KPT rename to tests/03_NAO_multik/scf_u_spin1/KPT diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/README b/tests/03_NAO_multik/scf_u_spin1/README similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/README rename to tests/03_NAO_multik/scf_u_spin1/README diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/STRU b/tests/03_NAO_multik/scf_u_spin1/STRU similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/STRU rename to tests/03_NAO_multik/scf_u_spin1/STRU diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref b/tests/03_NAO_multik/scf_u_spin1/result.ref similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref rename to tests/03_NAO_multik/scf_u_spin1/result.ref diff --git a/tests/03_NAO_multik/54_NO_PK_PU/INPUT b/tests/03_NAO_multik/scf_u_spin2/INPUT similarity index 91% rename from tests/03_NAO_multik/54_NO_PK_PU/INPUT rename to tests/03_NAO_multik/scf_u_spin2/INPUT index 2de6ae9ac1..180200467e 100644 --- a/tests/03_NAO_multik/54_NO_PK_PU/INPUT +++ b/tests/03_NAO_multik/scf_u_spin2/INPUT @@ -8,11 +8,6 @@ scf_thr 1.0e-4 scf_nmax 50 out_chg 0 -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - smearing_method gaussian smearing_sigma 0.01 diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/KPT b/tests/03_NAO_multik/scf_u_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/KPT rename to tests/03_NAO_multik/scf_u_spin2/KPT diff --git a/tests/03_NAO_multik/54_NO_PK_PU/README b/tests/03_NAO_multik/scf_u_spin2/README similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/README rename to tests/03_NAO_multik/scf_u_spin2/README diff --git a/tests/03_NAO_multik/54_NO_PK_PU/STRU b/tests/03_NAO_multik/scf_u_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/STRU rename to tests/03_NAO_multik/scf_u_spin2/STRU diff --git a/tests/03_NAO_multik/54_NO_PK_PU/result.ref b/tests/03_NAO_multik/scf_u_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/result.ref rename to tests/03_NAO_multik/scf_u_spin2/result.ref diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT b/tests/03_NAO_multik/scf_u_spin4/INPUT similarity index 91% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT rename to tests/03_NAO_multik/scf_u_spin4/INPUT index 1cac7d6368..eb558ee779 100644 --- a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT +++ b/tests/03_NAO_multik/scf_u_spin4/INPUT @@ -8,11 +8,6 @@ scf_thr 1.0e-4 scf_nmax 50 out_chg 0 -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - smearing_method gaussian smearing_sigma 0.01 diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/KPT b/tests/03_NAO_multik/scf_u_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/KPT rename to tests/03_NAO_multik/scf_u_spin4/KPT diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/README b/tests/03_NAO_multik/scf_u_spin4/README similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/README rename to tests/03_NAO_multik/scf_u_spin4/README diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/STRU b/tests/03_NAO_multik/scf_u_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/STRU rename to tests/03_NAO_multik/scf_u_spin4/STRU diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref b/tests/03_NAO_multik/scf_u_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref rename to tests/03_NAO_multik/scf_u_spin4/result.ref From 1e90bb3905d2821d3283ec8ef3517a0299d2bb62 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 21:58:38 +0800 Subject: [PATCH 07/25] rename 36 and 37 --- tests/03_NAO_multik/CASES_CPU.txt | 4 ++-- tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/INPUT | 0 tests/03_NAO_multik/{36_NO_KP_MU => nscf_out_mul}/KPT | 0 tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/README | 0 tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/STRU | 0 .../03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/chg.cube | 0 .../{37_NO_KP_MU_nscf => nscf_out_mul}/mulliken.txt.ref | 0 .../{37_NO_KP_MU_nscf => nscf_out_mul}/result.ref | 0 tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/INPUT | 0 tests/03_NAO_multik/{37_NO_KP_MU_nscf => scf_out_mul}/KPT | 0 tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/README | 0 tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/STRU | 0 .../{36_NO_KP_MU => scf_out_mul}/mulliken.txt.ref | 0 tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/result.ref | 0 14 files changed, 2 insertions(+), 2 deletions(-) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/INPUT (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => nscf_out_mul}/KPT (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/README (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/STRU (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/chg.cube (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/mulliken.txt.ref (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => nscf_out_mul}/result.ref (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/INPUT (100%) rename tests/03_NAO_multik/{37_NO_KP_MU_nscf => scf_out_mul}/KPT (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/README (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/STRU (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/mulliken.txt.ref (100%) rename tests/03_NAO_multik/{36_NO_KP_MU => scf_out_mul}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 802755d20a..0739547e32 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -8,9 +8,11 @@ scf_out_dos_nspin4 scf_out_chg_pot scf_out_dmr_dmk scf_out_chg_tau +scf_out_mul scf_out_elf scf_out_qo nscf_out_pot +nscf_out_mul md_nvt md_out_wf md_out_syns @@ -45,8 +47,6 @@ md_out_syns 33_NO_KP_wf0 34_NO_KP_pchg 35_NO_KP_pchg_k -36_NO_KP_MU -37_NO_KP_MU_nscf 38_NO_OP3 41_NO_KP_MSST 42_NO_KP_MSST2 diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT b/tests/03_NAO_multik/nscf_out_mul/INPUT similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT rename to tests/03_NAO_multik/nscf_out_mul/INPUT diff --git a/tests/03_NAO_multik/36_NO_KP_MU/KPT b/tests/03_NAO_multik/nscf_out_mul/KPT similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/KPT rename to tests/03_NAO_multik/nscf_out_mul/KPT diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/README b/tests/03_NAO_multik/nscf_out_mul/README similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/README rename to tests/03_NAO_multik/nscf_out_mul/README diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU b/tests/03_NAO_multik/nscf_out_mul/STRU similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU rename to tests/03_NAO_multik/nscf_out_mul/STRU diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube b/tests/03_NAO_multik/nscf_out_mul/chg.cube similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube rename to tests/03_NAO_multik/nscf_out_mul/chg.cube diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref b/tests/03_NAO_multik/nscf_out_mul/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref rename to tests/03_NAO_multik/nscf_out_mul/mulliken.txt.ref diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref b/tests/03_NAO_multik/nscf_out_mul/result.ref similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref rename to tests/03_NAO_multik/nscf_out_mul/result.ref diff --git a/tests/03_NAO_multik/36_NO_KP_MU/INPUT b/tests/03_NAO_multik/scf_out_mul/INPUT similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/INPUT rename to tests/03_NAO_multik/scf_out_mul/INPUT diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT b/tests/03_NAO_multik/scf_out_mul/KPT similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT rename to tests/03_NAO_multik/scf_out_mul/KPT diff --git a/tests/03_NAO_multik/36_NO_KP_MU/README b/tests/03_NAO_multik/scf_out_mul/README similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/README rename to tests/03_NAO_multik/scf_out_mul/README diff --git a/tests/03_NAO_multik/36_NO_KP_MU/STRU b/tests/03_NAO_multik/scf_out_mul/STRU similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/STRU rename to tests/03_NAO_multik/scf_out_mul/STRU diff --git a/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul/mulliken.txt.ref diff --git a/tests/03_NAO_multik/36_NO_KP_MU/result.ref b/tests/03_NAO_multik/scf_out_mul/result.ref similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/result.ref rename to tests/03_NAO_multik/scf_out_mul/result.ref From a9fe5d687fc4cf282db4cb0db47206cc510ea234 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:03:09 +0800 Subject: [PATCH 08/25] update examples 32 33 and 60 --- tests/03_NAO_multik/CASES_CPU.txt | 10 +++++----- tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/INPUT | 3 --- tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/KPT | 0 tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/README | 0 tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/STRU | 0 tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/result.ref | 0 .../{32_NO_KP_wf => get_wf}/wfk1s1_nao.txt | 0 .../{32_NO_KP_wf => get_wf}/wfk1s2_nao.txt | 0 .../{32_NO_KP_wf => get_wf}/wfk2s1_nao.txt | 0 .../{32_NO_KP_wf => get_wf}/wfk2s2_nao.txt | 0 .../{32_NO_KP_wf => get_wf}/wfk3s1_nao.txt | 0 .../{32_NO_KP_wf => get_wf}/wfk3s2_nao.txt | 0 tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/INPUT | 3 --- tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/KPT | 0 tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/README | 0 tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/STRU | 0 .../03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/result.ref | 0 tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/INPUT | 0 tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/KPT | 0 tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/README | 0 tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/STRU | 0 .../{60_NO_KP_OW => scf_out_wf}/result.ref | 0 .../{60_NO_KP_OW => scf_out_wf}/wfk2_nao_mod.txt.ref | 0 23 files changed, 5 insertions(+), 11 deletions(-) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/INPUT (90%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/KPT (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/README (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/STRU (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/result.ref (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk1s1_nao.txt (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk1s2_nao.txt (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk2s1_nao.txt (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk2s2_nao.txt (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk3s1_nao.txt (100%) rename tests/03_NAO_multik/{32_NO_KP_wf => get_wf}/wfk3s2_nao.txt (100%) rename tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/INPUT (90%) rename tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/KPT (100%) rename tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/README (100%) rename tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/STRU (100%) rename tests/03_NAO_multik/{33_NO_KP_wf0 => get_wf0}/result.ref (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/INPUT (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/KPT (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/README (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/STRU (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/result.ref (100%) rename tests/03_NAO_multik/{60_NO_KP_OW => scf_out_wf}/wfk2_nao_mod.txt.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 0739547e32..da9f528c1f 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -4,10 +4,11 @@ scf_u_spin4 scf_0atoms scf_in_dmr_GaAs scf_in_dmr_Si -scf_out_dos_nspin4 +scf_out_wf scf_out_chg_pot -scf_out_dmr_dmk scf_out_chg_tau +scf_out_dmr_dmk +scf_out_dos_nspin4 scf_out_mul scf_out_elf scf_out_qo @@ -16,6 +17,8 @@ nscf_out_mul md_nvt md_out_wf md_out_syns +get_wf +get_wf0 03_NO_KP_15_kpar 04_NO_KP_GTH 06_NO_KP_OU @@ -43,8 +46,6 @@ md_out_syns 29_NO_KP_S2_eadd 30_NO_KP_S2_eminus 31_NO_KP_nupdown0 -32_NO_KP_wf -33_NO_KP_wf0 34_NO_KP_pchg 35_NO_KP_pchg_k 38_NO_OP3 @@ -57,7 +58,6 @@ md_out_syns 52_NO_KP_CR_VDW3 53_NO_PK_URAMP 58_NO_MD_2O -60_NO_KP_OW 61_NO_KP_sol 62_NO_KP_restart #59_NO_KP_initHR (has bug) diff --git a/tests/03_NAO_multik/32_NO_KP_wf/INPUT b/tests/03_NAO_multik/get_wf/INPUT similarity index 90% rename from tests/03_NAO_multik/32_NO_KP_wf/INPUT rename to tests/03_NAO_multik/get_wf/INPUT index c60691f686..dd1632b152 100644 --- a/tests/03_NAO_multik/32_NO_KP_wf/INPUT +++ b/tests/03_NAO_multik/get_wf/INPUT @@ -1,9 +1,6 @@ INPUT_PARAMETERS suffix autotest -#calculation scf -#out_wfc_lcao 1 - calculation get_wf symmetry -1 nbands 2 diff --git a/tests/03_NAO_multik/32_NO_KP_wf/KPT b/tests/03_NAO_multik/get_wf/KPT similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/KPT rename to tests/03_NAO_multik/get_wf/KPT diff --git a/tests/03_NAO_multik/32_NO_KP_wf/README b/tests/03_NAO_multik/get_wf/README similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/README rename to tests/03_NAO_multik/get_wf/README diff --git a/tests/03_NAO_multik/32_NO_KP_wf/STRU b/tests/03_NAO_multik/get_wf/STRU similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/STRU rename to tests/03_NAO_multik/get_wf/STRU diff --git a/tests/03_NAO_multik/32_NO_KP_wf/result.ref b/tests/03_NAO_multik/get_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/result.ref rename to tests/03_NAO_multik/get_wf/result.ref diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk1s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk1s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk1s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk1s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk2s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk2s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk2s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk2s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk3s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk3s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk3s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk3s2_nao.txt diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT b/tests/03_NAO_multik/get_wf0/INPUT similarity index 90% rename from tests/03_NAO_multik/33_NO_KP_wf0/INPUT rename to tests/03_NAO_multik/get_wf0/INPUT index 809e055d05..6aec6ed78a 100644 --- a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT +++ b/tests/03_NAO_multik/get_wf0/INPUT @@ -1,9 +1,6 @@ INPUT_PARAMETERS suffix autotest -#calculation scf -#out_wfc_lcao 1 - calculation get_wf symmetry -1 nbands 2 diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/KPT b/tests/03_NAO_multik/get_wf0/KPT similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/KPT rename to tests/03_NAO_multik/get_wf0/KPT diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/README b/tests/03_NAO_multik/get_wf0/README similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/README rename to tests/03_NAO_multik/get_wf0/README diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/STRU b/tests/03_NAO_multik/get_wf0/STRU similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/STRU rename to tests/03_NAO_multik/get_wf0/STRU diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/result.ref b/tests/03_NAO_multik/get_wf0/result.ref similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/result.ref rename to tests/03_NAO_multik/get_wf0/result.ref diff --git a/tests/03_NAO_multik/60_NO_KP_OW/INPUT b/tests/03_NAO_multik/scf_out_wf/INPUT similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/INPUT rename to tests/03_NAO_multik/scf_out_wf/INPUT diff --git a/tests/03_NAO_multik/60_NO_KP_OW/KPT b/tests/03_NAO_multik/scf_out_wf/KPT similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/KPT rename to tests/03_NAO_multik/scf_out_wf/KPT diff --git a/tests/03_NAO_multik/60_NO_KP_OW/README b/tests/03_NAO_multik/scf_out_wf/README similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/README rename to tests/03_NAO_multik/scf_out_wf/README diff --git a/tests/03_NAO_multik/60_NO_KP_OW/STRU b/tests/03_NAO_multik/scf_out_wf/STRU similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/STRU rename to tests/03_NAO_multik/scf_out_wf/STRU diff --git a/tests/03_NAO_multik/60_NO_KP_OW/result.ref b/tests/03_NAO_multik/scf_out_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/result.ref rename to tests/03_NAO_multik/scf_out_wf/result.ref diff --git a/tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref rename to tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref From daf0df3cdf788ebc4cbb8229c97f94f807f30ff6 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:04:24 +0800 Subject: [PATCH 09/25] fix bug --- tests/03_NAO_multik/get_wf0/INPUT | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/03_NAO_multik/get_wf0/INPUT b/tests/03_NAO_multik/get_wf0/INPUT index 6aec6ed78a..8e5a3867c1 100644 --- a/tests/03_NAO_multik/get_wf0/INPUT +++ b/tests/03_NAO_multik/get_wf0/INPUT @@ -11,7 +11,7 @@ latname sc ecutwfc 25.0 basis_type lcao scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +read_file_dir ../get_wf/ out_wfc_norm 1 out_wfc_re_im 1 From 47a602de20673abde9d898c5026d5e7bd190f9ce Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:07:34 +0800 Subject: [PATCH 10/25] update a few examples --- tests/03_NAO_multik/CASES_CPU.txt | 8 ++++---- tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/INPUT | 0 tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/KPT | 0 tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/README | 0 tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/STRU | 0 .../03_NAO_multik/{34_NO_KP_pchg => get_pchg}/result.ref | 0 tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/INPUT | 0 tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/KPT | 0 .../03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/README | 0 tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/STRU | 0 .../{35_NO_KP_pchg_k => get_pchg_k}/result.ref | 0 tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/INPUT | 0 tests/03_NAO_multik/{24_NO_KP_RE => relax_bfgs2}/KPT | 0 .../03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/README | 0 tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/STRU | 0 .../{26_NO_KP_RE_MB => relax_bfgs2}/result.ref | 0 tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/INPUT | 0 tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/KPT | 0 tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/README | 0 tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/STRU | 0 .../03_NAO_multik/{25_NO_KP_CR => relax_cell}/result.ref | 0 tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/INPUT | 0 tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_old_cg}/KPT | 0 tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/README | 0 tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/STRU | 0 .../{24_NO_KP_RE => relax_old_cg}/result.ref | 0 26 files changed, 4 insertions(+), 4 deletions(-) rename tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/INPUT (100%) rename tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/KPT (100%) rename tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/README (100%) rename tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/STRU (100%) rename tests/03_NAO_multik/{34_NO_KP_pchg => get_pchg}/result.ref (100%) rename tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/INPUT (100%) rename tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/KPT (100%) rename tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/README (100%) rename tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/STRU (100%) rename tests/03_NAO_multik/{35_NO_KP_pchg_k => get_pchg_k}/result.ref (100%) rename tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/INPUT (100%) rename tests/03_NAO_multik/{24_NO_KP_RE => relax_bfgs2}/KPT (100%) rename tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/README (100%) rename tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/STRU (100%) rename tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_bfgs2}/result.ref (100%) rename tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/INPUT (100%) rename tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/KPT (100%) rename tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/README (100%) rename tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/STRU (100%) rename tests/03_NAO_multik/{25_NO_KP_CR => relax_cell}/result.ref (100%) rename tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/INPUT (100%) rename tests/03_NAO_multik/{26_NO_KP_RE_MB => relax_old_cg}/KPT (100%) rename tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/README (100%) rename tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/STRU (100%) rename tests/03_NAO_multik/{24_NO_KP_RE => relax_old_cg}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index da9f528c1f..d8ae509749 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -14,11 +14,15 @@ scf_out_elf scf_out_qo nscf_out_pot nscf_out_mul +relax_old_cg +relax_cell md_nvt md_out_wf md_out_syns get_wf get_wf0 +get_pchg +get_pchg_k 03_NO_KP_15_kpar 04_NO_KP_GTH 06_NO_KP_OU @@ -38,16 +42,12 @@ get_wf0 20_NO_KP_OHS_S4 21_NO_KP_OS 22_NO_KP_OTdH -24_NO_KP_RE -25_NO_KP_CR 26_NO_KP_RE_MB 27_NO_KP_eadd 28_NO_KP_eminus 29_NO_KP_S2_eadd 30_NO_KP_S2_eminus 31_NO_KP_nupdown0 -34_NO_KP_pchg -35_NO_KP_pchg_k 38_NO_OP3 41_NO_KP_MSST 42_NO_KP_MSST2 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT b/tests/03_NAO_multik/get_pchg/INPUT similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/INPUT rename to tests/03_NAO_multik/get_pchg/INPUT diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/KPT b/tests/03_NAO_multik/get_pchg/KPT similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/KPT rename to tests/03_NAO_multik/get_pchg/KPT diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/README b/tests/03_NAO_multik/get_pchg/README similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/README rename to tests/03_NAO_multik/get_pchg/README diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/STRU b/tests/03_NAO_multik/get_pchg/STRU similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/STRU rename to tests/03_NAO_multik/get_pchg/STRU diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/result.ref b/tests/03_NAO_multik/get_pchg/result.ref similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/result.ref rename to tests/03_NAO_multik/get_pchg/result.ref diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT b/tests/03_NAO_multik/get_pchg_k/INPUT similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT rename to tests/03_NAO_multik/get_pchg_k/INPUT diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/KPT b/tests/03_NAO_multik/get_pchg_k/KPT similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/KPT rename to tests/03_NAO_multik/get_pchg_k/KPT diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/README b/tests/03_NAO_multik/get_pchg_k/README similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/README rename to tests/03_NAO_multik/get_pchg_k/README diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/STRU b/tests/03_NAO_multik/get_pchg_k/STRU similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/STRU rename to tests/03_NAO_multik/get_pchg_k/STRU diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref b/tests/03_NAO_multik/get_pchg_k/result.ref similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref rename to tests/03_NAO_multik/get_pchg_k/result.ref diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT b/tests/03_NAO_multik/relax_bfgs2/INPUT similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT rename to tests/03_NAO_multik/relax_bfgs2/INPUT diff --git a/tests/03_NAO_multik/24_NO_KP_RE/KPT b/tests/03_NAO_multik/relax_bfgs2/KPT similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/KPT rename to tests/03_NAO_multik/relax_bfgs2/KPT diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/README b/tests/03_NAO_multik/relax_bfgs2/README similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/README rename to tests/03_NAO_multik/relax_bfgs2/README diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/STRU b/tests/03_NAO_multik/relax_bfgs2/STRU similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/STRU rename to tests/03_NAO_multik/relax_bfgs2/STRU diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/result.ref b/tests/03_NAO_multik/relax_bfgs2/result.ref similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/result.ref rename to tests/03_NAO_multik/relax_bfgs2/result.ref diff --git a/tests/03_NAO_multik/25_NO_KP_CR/INPUT b/tests/03_NAO_multik/relax_cell/INPUT similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/INPUT rename to tests/03_NAO_multik/relax_cell/INPUT diff --git a/tests/03_NAO_multik/25_NO_KP_CR/KPT b/tests/03_NAO_multik/relax_cell/KPT similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/KPT rename to tests/03_NAO_multik/relax_cell/KPT diff --git a/tests/03_NAO_multik/25_NO_KP_CR/README b/tests/03_NAO_multik/relax_cell/README similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/README rename to tests/03_NAO_multik/relax_cell/README diff --git a/tests/03_NAO_multik/25_NO_KP_CR/STRU b/tests/03_NAO_multik/relax_cell/STRU similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/STRU rename to tests/03_NAO_multik/relax_cell/STRU diff --git a/tests/03_NAO_multik/25_NO_KP_CR/result.ref b/tests/03_NAO_multik/relax_cell/result.ref similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/result.ref rename to tests/03_NAO_multik/relax_cell/result.ref diff --git a/tests/03_NAO_multik/24_NO_KP_RE/INPUT b/tests/03_NAO_multik/relax_old_cg/INPUT similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/INPUT rename to tests/03_NAO_multik/relax_old_cg/INPUT diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/KPT b/tests/03_NAO_multik/relax_old_cg/KPT similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/KPT rename to tests/03_NAO_multik/relax_old_cg/KPT diff --git a/tests/03_NAO_multik/24_NO_KP_RE/README b/tests/03_NAO_multik/relax_old_cg/README similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/README rename to tests/03_NAO_multik/relax_old_cg/README diff --git a/tests/03_NAO_multik/24_NO_KP_RE/STRU b/tests/03_NAO_multik/relax_old_cg/STRU similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/STRU rename to tests/03_NAO_multik/relax_old_cg/STRU diff --git a/tests/03_NAO_multik/24_NO_KP_RE/result.ref b/tests/03_NAO_multik/relax_old_cg/result.ref similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/result.ref rename to tests/03_NAO_multik/relax_old_cg/result.ref From b783abffbf0c9250f5d07a7c27c0b37f3e735d60 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:16:15 +0800 Subject: [PATCH 11/25] update examples --- .../20_NO_KP_OHS_S4/hks12k2_nao.txt.ref | 26 ------------------- .../20_NO_KP_OHS_S4/sks12k2_nao.txt.ref | 26 ------------------- tests/03_NAO_multik/CASES_CPU.txt | 6 ++--- tests/03_NAO_multik/get_pchg/INPUT | 2 +- tests/03_NAO_multik/get_pchg_k/INPUT | 2 +- .../{22_NO_KP_OTdH => scf_out_dh_t}/INPUT | 0 .../{18_NO_KP_OH2 => scf_out_dh_t}/KPT | 0 .../{22_NO_KP_OTdH => scf_out_dh_t}/README | 0 .../{22_NO_KP_OTdH => scf_out_dh_t}/STRU | 0 .../dhrxs1_nao.csr.ref | 0 .../dhrys1_nao.csr.ref | 0 .../dhrzs1_nao.csr.ref | 0 .../result.ref | 0 .../trs1_nao.csr.ref | 0 .../{17_NO_KP_OH => scf_out_hsk}/INPUT | 0 .../{17_NO_KP_OH => scf_out_hsk}/KPT | 0 .../{17_NO_KP_OH => scf_out_hsk}/README | 0 .../{17_NO_KP_OH => scf_out_hsk}/STRU | 0 .../hk2_nao.txt.ref | 0 .../{17_NO_KP_OH => scf_out_hsk}/result.ref | 0 .../sk2_nao.txt.ref | 0 .../{18_NO_KP_OH2 => scf_out_hsr}/INPUT | 0 .../{22_NO_KP_OTdH => scf_out_hsr}/KPT | 0 .../{18_NO_KP_OH2 => scf_out_hsr}/README | 0 .../{18_NO_KP_OH2 => scf_out_hsr}/STRU | 0 .../hrs1_nao.csr.ref | 0 .../{18_NO_KP_OH2 => scf_out_hsr}/result.ref | 0 .../srs1_nao.csr.ref | 0 28 files changed, 4 insertions(+), 58 deletions(-) delete mode 100644 tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref delete mode 100644 tests/03_NAO_multik/20_NO_KP_OHS_S4/sks12k2_nao.txt.ref rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/INPUT (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_dh_t}/KPT (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/README (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/STRU (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/dhrxs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/dhrys1_nao.csr.ref (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/dhrzs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/result.ref (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_dh_t}/trs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/INPUT (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/KPT (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/README (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/STRU (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/hk2_nao.txt.ref (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/result.ref (100%) rename tests/03_NAO_multik/{17_NO_KP_OH => scf_out_hsk}/sk2_nao.txt.ref (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/INPUT (100%) rename tests/03_NAO_multik/{22_NO_KP_OTdH => scf_out_hsr}/KPT (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/README (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/STRU (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/hrs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/result.ref (100%) rename tests/03_NAO_multik/{18_NO_KP_OH2 => scf_out_hsr}/srs1_nao.csr.ref (100%) diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref deleted file mode 100644 index e3da7f3095..0000000000 --- a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref +++ /dev/null @@ -1,26 +0,0 @@ -26 (-1.0498295478e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (7.3214324318e-03,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.2204460493e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (6.6324723277e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (5.0742074686e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.1102230246e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.5563472949e-16,0.0000000000e+00) 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(0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index d8ae509749..8e53814cc8 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -8,6 +8,8 @@ scf_out_wf scf_out_chg_pot scf_out_chg_tau scf_out_dmr_dmk +scf_out_hsk +scf_out_dh_t scf_out_dos_nspin4 scf_out_mul scf_out_elf @@ -36,13 +38,9 @@ get_pchg_k 14_NO_KP_NC 15_NO_KP_OB 16_NO_KP_OD -17_NO_KP_OH -18_NO_KP_OH2 19_NO_KP_OH_nscf 20_NO_KP_OHS_S4 21_NO_KP_OS -22_NO_KP_OTdH -26_NO_KP_RE_MB 27_NO_KP_eadd 28_NO_KP_eminus 29_NO_KP_S2_eadd diff --git a/tests/03_NAO_multik/get_pchg/INPUT b/tests/03_NAO_multik/get_pchg/INPUT index 2fb843866b..97192979f5 100644 --- a/tests/03_NAO_multik/get_pchg/INPUT +++ b/tests/03_NAO_multik/get_pchg/INPUT @@ -11,7 +11,7 @@ latname sc ecutwfc 25.0 basis_type lcao scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +read_file_dir ../get_wf/ out_pchg 1 #if_separate_k true diff --git a/tests/03_NAO_multik/get_pchg_k/INPUT b/tests/03_NAO_multik/get_pchg_k/INPUT index f987bd93dc..c7c572b3cc 100644 --- a/tests/03_NAO_multik/get_pchg_k/INPUT +++ b/tests/03_NAO_multik/get_pchg_k/INPUT @@ -11,7 +11,7 @@ latname sc ecutwfc 25.0 basis_type lcao scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ +read_file_dir ../get_wf/ out_pchg 1 if_separate_k true diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT b/tests/03_NAO_multik/scf_out_dh_t/INPUT similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/INPUT rename to tests/03_NAO_multik/scf_out_dh_t/INPUT diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/KPT b/tests/03_NAO_multik/scf_out_dh_t/KPT similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/KPT rename to tests/03_NAO_multik/scf_out_dh_t/KPT diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/README b/tests/03_NAO_multik/scf_out_dh_t/README similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/README rename to tests/03_NAO_multik/scf_out_dh_t/README diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/STRU b/tests/03_NAO_multik/scf_out_dh_t/STRU similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/STRU rename to tests/03_NAO_multik/scf_out_dh_t/STRU diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrxs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrxs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrxs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrxs1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrys1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrys1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrys1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrys1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrzs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrzs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrzs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrzs1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/result.ref b/tests/03_NAO_multik/scf_out_dh_t/result.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/result.ref rename to tests/03_NAO_multik/scf_out_dh_t/result.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/trs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/trs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/trs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/trs1_nao.csr.ref diff --git a/tests/03_NAO_multik/17_NO_KP_OH/INPUT b/tests/03_NAO_multik/scf_out_hsk/INPUT similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/INPUT rename to tests/03_NAO_multik/scf_out_hsk/INPUT diff --git a/tests/03_NAO_multik/17_NO_KP_OH/KPT b/tests/03_NAO_multik/scf_out_hsk/KPT similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/KPT rename to tests/03_NAO_multik/scf_out_hsk/KPT diff --git a/tests/03_NAO_multik/17_NO_KP_OH/README b/tests/03_NAO_multik/scf_out_hsk/README similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/README rename to tests/03_NAO_multik/scf_out_hsk/README diff --git a/tests/03_NAO_multik/17_NO_KP_OH/STRU b/tests/03_NAO_multik/scf_out_hsk/STRU similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/STRU rename to tests/03_NAO_multik/scf_out_hsk/STRU diff --git a/tests/03_NAO_multik/17_NO_KP_OH/hk2_nao.txt.ref b/tests/03_NAO_multik/scf_out_hsk/hk2_nao.txt.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/hk2_nao.txt.ref rename to tests/03_NAO_multik/scf_out_hsk/hk2_nao.txt.ref diff --git a/tests/03_NAO_multik/17_NO_KP_OH/result.ref b/tests/03_NAO_multik/scf_out_hsk/result.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/result.ref rename to tests/03_NAO_multik/scf_out_hsk/result.ref diff --git a/tests/03_NAO_multik/17_NO_KP_OH/sk2_nao.txt.ref b/tests/03_NAO_multik/scf_out_hsk/sk2_nao.txt.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/sk2_nao.txt.ref rename to tests/03_NAO_multik/scf_out_hsk/sk2_nao.txt.ref diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/INPUT b/tests/03_NAO_multik/scf_out_hsr/INPUT similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/INPUT rename to tests/03_NAO_multik/scf_out_hsr/INPUT diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/KPT b/tests/03_NAO_multik/scf_out_hsr/KPT similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/KPT rename to tests/03_NAO_multik/scf_out_hsr/KPT diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/README b/tests/03_NAO_multik/scf_out_hsr/README similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/README rename to tests/03_NAO_multik/scf_out_hsr/README diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/STRU b/tests/03_NAO_multik/scf_out_hsr/STRU similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/STRU rename to tests/03_NAO_multik/scf_out_hsr/STRU diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/hrs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/result.ref b/tests/03_NAO_multik/scf_out_hsr/result.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/result.ref rename to tests/03_NAO_multik/scf_out_hsr/result.ref diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/srs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref From e049bdc420245ac9941985b3dc8ebe3f96ce17ae Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:17:59 +0800 Subject: [PATCH 12/25] msst --- tests/03_NAO_multik/42_NO_KP_MSST2/INPUT | 35 ------------------- tests/03_NAO_multik/42_NO_KP_MSST2/KPT | 4 --- tests/03_NAO_multik/42_NO_KP_MSST2/README | 1 - tests/03_NAO_multik/42_NO_KP_MSST2/STRU | 22 ------------ tests/03_NAO_multik/42_NO_KP_MSST2/result.ref | 5 --- tests/03_NAO_multik/CASES_CPU.txt | 3 +- .../{41_NO_KP_MSST => md_msst}/INPUT | 0 .../{41_NO_KP_MSST => md_msst}/KPT | 0 .../{41_NO_KP_MSST => md_msst}/README | 0 .../{41_NO_KP_MSST => md_msst}/STRU | 0 .../{41_NO_KP_MSST => md_msst}/result.ref | 0 11 files changed, 1 insertion(+), 69 deletions(-) delete mode 100644 tests/03_NAO_multik/42_NO_KP_MSST2/INPUT delete mode 100644 tests/03_NAO_multik/42_NO_KP_MSST2/KPT delete mode 100644 tests/03_NAO_multik/42_NO_KP_MSST2/README delete mode 100644 tests/03_NAO_multik/42_NO_KP_MSST2/STRU delete mode 100644 tests/03_NAO_multik/42_NO_KP_MSST2/result.ref rename tests/03_NAO_multik/{41_NO_KP_MSST => md_msst}/INPUT (100%) rename tests/03_NAO_multik/{41_NO_KP_MSST => md_msst}/KPT (100%) rename tests/03_NAO_multik/{41_NO_KP_MSST => md_msst}/README (100%) rename tests/03_NAO_multik/{41_NO_KP_MSST => md_msst}/STRU (100%) rename tests/03_NAO_multik/{41_NO_KP_MSST => md_msst}/result.ref (100%) diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT b/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT deleted file mode 100644 index a76612b096..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 - -basis_type lcao -ks_solver scalapack_gvx - -mixing_type broyden -mixing_beta 0.7 - -smearing_method gauss -smearing_sigma 0.001 - -cal_force 1 -cal_stress 1 - -md_nstep 2 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -md_prec_level 2 -init_vel 1 -msst_qmass 1 -msst_vel 10 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/KPT b/tests/03_NAO_multik/42_NO_KP_MSST2/KPT deleted file mode 100644 index e769af7638..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 1 1 0 0 0 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/README b/tests/03_NAO_multik/42_NO_KP_MSST2/README deleted file mode 100644 index 6161e88332..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/README +++ /dev/null @@ -1 +0,0 @@ -This test for MD-MSST level=2 of Si2 crystal, 2 step diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/STRU b/tests/03_NAO_multik/42_NO_KP_MSST2/STRU deleted file mode 100644 index 2c8b2d9559..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 - -ATOMIC_POSITIONS -Cartesian - -Si #label -0 #magnetism -2 #number of atoms -0 0 0 m 1 1 1 v -0.00016026383234 1.88587389656e-05 4.31519285331e-06 -0.241 0.255 0.250999999999 m 1 1 1 v 0.00016026383234 -1.88587389656e-05 -4.31519285331e-06 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref b/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref deleted file mode 100644 index c98c295a92..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -207.6071587315466 -etotperatomref -103.8035793658 -totalforceref 3.619098 -totalstressref 101.484403 -totaltimeref 1.02 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 8e53814cc8..512b629c53 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -19,6 +19,7 @@ nscf_out_mul relax_old_cg relax_cell md_nvt +md_msst md_out_wf md_out_syns get_wf @@ -47,8 +48,6 @@ get_pchg_k 30_NO_KP_S2_eminus 31_NO_KP_nupdown0 38_NO_OP3 -41_NO_KP_MSST -42_NO_KP_MSST2 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC 50_NO_KP_CR_VDW3BJ diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/INPUT b/tests/03_NAO_multik/md_msst/INPUT similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/INPUT rename to tests/03_NAO_multik/md_msst/INPUT diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/KPT b/tests/03_NAO_multik/md_msst/KPT similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/KPT rename to tests/03_NAO_multik/md_msst/KPT diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/README b/tests/03_NAO_multik/md_msst/README similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/README rename to tests/03_NAO_multik/md_msst/README diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/STRU b/tests/03_NAO_multik/md_msst/STRU similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/STRU rename to tests/03_NAO_multik/md_msst/STRU diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/result.ref b/tests/03_NAO_multik/md_msst/result.ref similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/result.ref rename to tests/03_NAO_multik/md_msst/result.ref From 3ab2af507fca2fd8133a53923ec11ae1a8384a2b Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:24:48 +0800 Subject: [PATCH 13/25] update examples --- tests/03_NAO_multik/CASES_CPU.txt | 14 +++++++------- .../{08_NO_KP_bspline => scf_bspline}/INPUT | 0 .../{08_NO_KP_bspline => scf_bspline}/KPT | 0 .../{08_NO_KP_bspline => scf_bspline}/README | 0 .../{08_NO_KP_bspline => scf_bspline}/STRU | 0 .../{08_NO_KP_bspline => scf_bspline}/result.ref | 0 .../{29_NO_KP_S2_eadd => scf_eadd_spin2}/INPUT | 0 .../{28_NO_KP_eminus => scf_eadd_spin2}/KPT | 0 .../{29_NO_KP_S2_eadd => scf_eadd_spin2}/README | 0 .../{29_NO_KP_S2_eadd => scf_eadd_spin2}/STRU | 0 .../result.ref | 0 .../{28_NO_KP_eminus => scf_eminus}/INPUT | 1 - .../{29_NO_KP_S2_eadd => scf_eminus}/KPT | 0 .../{28_NO_KP_eminus => scf_eminus}/README | 0 .../{28_NO_KP_eminus => scf_eminus}/STRU | 0 .../{28_NO_KP_eminus => scf_eminus}/result.ref | 0 .../{30_NO_KP_S2_eminus => scf_eminus_spin2}/INPUT | 0 .../{30_NO_KP_S2_eminus => scf_eminus_spin2}/KPT | 0 .../README | 0 .../{30_NO_KP_S2_eminus => scf_eminus_spin2}/STRU | 0 .../result.ref | 0 .../{09_NO_S1_smallg => scf_smallg_spin1}/INPUT | 0 .../{09_NO_S1_smallg => scf_smallg_spin1}/KPT | 0 .../{09_NO_S1_smallg => scf_smallg_spin1}/README | 0 .../{09_NO_S1_smallg => scf_smallg_spin1}/STRU | 0 .../result.ref | 0 .../{10_NO_S2_smallg => scf_smallg_spin2}/INPUT | 0 .../{10_NO_S2_smallg => scf_smallg_spin2}/KPT | 0 .../{10_NO_S2_smallg => scf_smallg_spin2}/README | 0 .../{10_NO_S2_smallg => scf_smallg_spin2}/STRU | 0 .../result.ref | 0 31 files changed, 7 insertions(+), 8 deletions(-) rename tests/03_NAO_multik/{08_NO_KP_bspline => scf_bspline}/INPUT (100%) rename tests/03_NAO_multik/{08_NO_KP_bspline => scf_bspline}/KPT (100%) rename tests/03_NAO_multik/{08_NO_KP_bspline => scf_bspline}/README (100%) rename tests/03_NAO_multik/{08_NO_KP_bspline => scf_bspline}/STRU (100%) rename tests/03_NAO_multik/{08_NO_KP_bspline => scf_bspline}/result.ref (100%) rename tests/03_NAO_multik/{29_NO_KP_S2_eadd => scf_eadd_spin2}/INPUT (100%) rename tests/03_NAO_multik/{28_NO_KP_eminus => scf_eadd_spin2}/KPT (100%) rename tests/03_NAO_multik/{29_NO_KP_S2_eadd => scf_eadd_spin2}/README (100%) rename tests/03_NAO_multik/{29_NO_KP_S2_eadd => scf_eadd_spin2}/STRU (100%) rename tests/03_NAO_multik/{29_NO_KP_S2_eadd => scf_eadd_spin2}/result.ref (100%) rename tests/03_NAO_multik/{28_NO_KP_eminus => scf_eminus}/INPUT (99%) rename tests/03_NAO_multik/{29_NO_KP_S2_eadd => scf_eminus}/KPT (100%) rename tests/03_NAO_multik/{28_NO_KP_eminus => scf_eminus}/README (100%) rename tests/03_NAO_multik/{28_NO_KP_eminus => scf_eminus}/STRU (100%) rename tests/03_NAO_multik/{28_NO_KP_eminus => scf_eminus}/result.ref (100%) rename tests/03_NAO_multik/{30_NO_KP_S2_eminus => scf_eminus_spin2}/INPUT (100%) rename tests/03_NAO_multik/{30_NO_KP_S2_eminus => scf_eminus_spin2}/KPT (100%) rename tests/03_NAO_multik/{30_NO_KP_S2_eminus => scf_eminus_spin2}/README (100%) rename tests/03_NAO_multik/{30_NO_KP_S2_eminus => scf_eminus_spin2}/STRU (100%) rename tests/03_NAO_multik/{30_NO_KP_S2_eminus => scf_eminus_spin2}/result.ref (100%) rename tests/03_NAO_multik/{09_NO_S1_smallg => scf_smallg_spin1}/INPUT (100%) rename tests/03_NAO_multik/{09_NO_S1_smallg => scf_smallg_spin1}/KPT (100%) rename tests/03_NAO_multik/{09_NO_S1_smallg => scf_smallg_spin1}/README (100%) rename tests/03_NAO_multik/{09_NO_S1_smallg => scf_smallg_spin1}/STRU (100%) rename tests/03_NAO_multik/{09_NO_S1_smallg => scf_smallg_spin1}/result.ref (100%) rename tests/03_NAO_multik/{10_NO_S2_smallg => scf_smallg_spin2}/INPUT (100%) rename tests/03_NAO_multik/{10_NO_S2_smallg => scf_smallg_spin2}/KPT (100%) rename tests/03_NAO_multik/{10_NO_S2_smallg => scf_smallg_spin2}/README (100%) rename tests/03_NAO_multik/{10_NO_S2_smallg => scf_smallg_spin2}/STRU (100%) rename tests/03_NAO_multik/{10_NO_S2_smallg => scf_smallg_spin2}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 512b629c53..223aeaf774 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,7 +1,13 @@ scf_u_spin1 scf_u_spin2 scf_u_spin4 +scf_eadd_spin2 +scf_eminus +scf_eminus_spin2 +scf_bspline scf_0atoms +scf_smallg_spin1 +scf_smallg_spin2 scf_in_dmr_GaAs scf_in_dmr_Si scf_out_wf @@ -16,6 +22,7 @@ scf_out_elf scf_out_qo nscf_out_pot nscf_out_mul +relax_bfgs2 relax_old_cg relax_cell md_nvt @@ -30,9 +37,6 @@ get_pchg_k 04_NO_KP_GTH 06_NO_KP_OU 07_NO_KP_UPF201 -08_NO_KP_bspline -09_NO_S1_smallg -10_NO_S2_smallg 11_NO_KP_AFM 12_NO_KP_FM_OD 13_NO_KP_NC @@ -42,10 +46,6 @@ get_pchg_k 19_NO_KP_OH_nscf 20_NO_KP_OHS_S4 21_NO_KP_OS -27_NO_KP_eadd -28_NO_KP_eminus -29_NO_KP_S2_eadd -30_NO_KP_S2_eminus 31_NO_KP_nupdown0 38_NO_OP3 48_NO_KP_symm diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/INPUT b/tests/03_NAO_multik/scf_bspline/INPUT similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/INPUT rename to tests/03_NAO_multik/scf_bspline/INPUT diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/KPT b/tests/03_NAO_multik/scf_bspline/KPT similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/KPT rename to tests/03_NAO_multik/scf_bspline/KPT diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/README b/tests/03_NAO_multik/scf_bspline/README similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/README rename to tests/03_NAO_multik/scf_bspline/README diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/STRU b/tests/03_NAO_multik/scf_bspline/STRU similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/STRU rename to tests/03_NAO_multik/scf_bspline/STRU diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/result.ref b/tests/03_NAO_multik/scf_bspline/result.ref similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/result.ref rename to tests/03_NAO_multik/scf_bspline/result.ref diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT b/tests/03_NAO_multik/scf_eadd_spin2/INPUT similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT rename to tests/03_NAO_multik/scf_eadd_spin2/INPUT diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/KPT b/tests/03_NAO_multik/scf_eadd_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/KPT rename to tests/03_NAO_multik/scf_eadd_spin2/KPT diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/README b/tests/03_NAO_multik/scf_eadd_spin2/README similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/README rename to tests/03_NAO_multik/scf_eadd_spin2/README diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/STRU b/tests/03_NAO_multik/scf_eadd_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/STRU rename to tests/03_NAO_multik/scf_eadd_spin2/STRU diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/result.ref b/tests/03_NAO_multik/scf_eadd_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/result.ref rename to tests/03_NAO_multik/scf_eadd_spin2/result.ref diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT b/tests/03_NAO_multik/scf_eminus/INPUT similarity index 99% rename from tests/03_NAO_multik/28_NO_KP_eminus/INPUT rename to tests/03_NAO_multik/scf_eminus/INPUT index 18da06412d..9fc462205a 100644 --- a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT +++ b/tests/03_NAO_multik/scf_eminus/INPUT @@ -14,7 +14,6 @@ ecutwfc 10 scf_thr 1e-7 scf_nmax 100 - #Parameters (3.Basis) basis_type lcao diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/KPT b/tests/03_NAO_multik/scf_eminus/KPT similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/KPT rename to tests/03_NAO_multik/scf_eminus/KPT diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/README b/tests/03_NAO_multik/scf_eminus/README similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/README rename to tests/03_NAO_multik/scf_eminus/README diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/STRU b/tests/03_NAO_multik/scf_eminus/STRU similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/STRU rename to tests/03_NAO_multik/scf_eminus/STRU diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/result.ref b/tests/03_NAO_multik/scf_eminus/result.ref similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/result.ref rename to tests/03_NAO_multik/scf_eminus/result.ref diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT b/tests/03_NAO_multik/scf_eminus_spin2/INPUT similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT rename to tests/03_NAO_multik/scf_eminus_spin2/INPUT diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/KPT b/tests/03_NAO_multik/scf_eminus_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/KPT rename to tests/03_NAO_multik/scf_eminus_spin2/KPT diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/README b/tests/03_NAO_multik/scf_eminus_spin2/README similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/README rename to tests/03_NAO_multik/scf_eminus_spin2/README diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/STRU b/tests/03_NAO_multik/scf_eminus_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/STRU rename to tests/03_NAO_multik/scf_eminus_spin2/STRU diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/result.ref b/tests/03_NAO_multik/scf_eminus_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/result.ref rename to tests/03_NAO_multik/scf_eminus_spin2/result.ref diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/INPUT b/tests/03_NAO_multik/scf_smallg_spin1/INPUT similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/INPUT rename to tests/03_NAO_multik/scf_smallg_spin1/INPUT diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/KPT b/tests/03_NAO_multik/scf_smallg_spin1/KPT similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/KPT rename to tests/03_NAO_multik/scf_smallg_spin1/KPT diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/README b/tests/03_NAO_multik/scf_smallg_spin1/README similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/README rename to tests/03_NAO_multik/scf_smallg_spin1/README diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/STRU b/tests/03_NAO_multik/scf_smallg_spin1/STRU similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/STRU rename to tests/03_NAO_multik/scf_smallg_spin1/STRU diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/result.ref b/tests/03_NAO_multik/scf_smallg_spin1/result.ref similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/result.ref rename to tests/03_NAO_multik/scf_smallg_spin1/result.ref diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/INPUT b/tests/03_NAO_multik/scf_smallg_spin2/INPUT similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/INPUT rename to tests/03_NAO_multik/scf_smallg_spin2/INPUT diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/KPT b/tests/03_NAO_multik/scf_smallg_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/KPT rename to tests/03_NAO_multik/scf_smallg_spin2/KPT diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/README b/tests/03_NAO_multik/scf_smallg_spin2/README similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/README rename to tests/03_NAO_multik/scf_smallg_spin2/README diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/STRU b/tests/03_NAO_multik/scf_smallg_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/STRU rename to tests/03_NAO_multik/scf_smallg_spin2/STRU diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/result.ref b/tests/03_NAO_multik/scf_smallg_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/result.ref rename to tests/03_NAO_multik/scf_smallg_spin2/result.ref From fc1aae80e4f028898d9dff1211fbf32c83f1204b Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:27:14 +0800 Subject: [PATCH 14/25] update example --- tests/03_NAO_multik/CASES_CPU.txt | 7 ++++--- tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/INPUT | 0 tests/03_NAO_multik/{38_NO_OP3 => nscf_out_pot1}/KPT | 0 tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/README | 0 tests/03_NAO_multik/{38_NO_OP3 => nscf_out_pot1}/STRU | 0 .../03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/chg.cube | 0 .../{nscf_out_pot => nscf_out_pot1}/pot.cube.ref | 0 .../{nscf_out_pot => nscf_out_pot1}/result.ref | 0 tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/INPUT | 0 tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/KPT | 0 tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/README | 0 tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/STRU | 0 tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/result.ref | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/INPUT | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/KPT | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/README | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/STRU | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/chg.cube.ref | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/pot.cube.ref | 0 .../{scf_out_chg_pot => scf_out_chg_pot1}/result.ref | 0 tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/INPUT | 0 tests/03_NAO_multik/{nscf_out_pot => scf_out_pot3}/KPT | 0 tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/README | 0 tests/03_NAO_multik/{nscf_out_pot => scf_out_pot3}/STRU | 0 .../{38_NO_OP3 => scf_out_pot3}/pots1.cube.ref | 0 tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/result.ref | 0 26 files changed, 4 insertions(+), 3 deletions(-) rename tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/INPUT (100%) rename tests/03_NAO_multik/{38_NO_OP3 => nscf_out_pot1}/KPT (100%) rename tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/README (100%) rename tests/03_NAO_multik/{38_NO_OP3 => nscf_out_pot1}/STRU (100%) rename tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/chg.cube (100%) rename tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/pot.cube.ref (100%) rename tests/03_NAO_multik/{nscf_out_pot => nscf_out_pot1}/result.ref (100%) rename tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/INPUT (100%) rename tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/KPT (100%) rename tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/README (100%) rename tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/STRU (100%) rename tests/03_NAO_multik/{27_NO_KP_eadd => scf_eadd}/result.ref (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/INPUT (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/KPT (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/README (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/STRU (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/chg.cube.ref (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/pot.cube.ref (100%) rename tests/03_NAO_multik/{scf_out_chg_pot => scf_out_chg_pot1}/result.ref (100%) rename tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/INPUT (100%) rename tests/03_NAO_multik/{nscf_out_pot => scf_out_pot3}/KPT (100%) rename tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/README (100%) rename tests/03_NAO_multik/{nscf_out_pot => scf_out_pot3}/STRU (100%) rename tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/pots1.cube.ref (100%) rename tests/03_NAO_multik/{38_NO_OP3 => scf_out_pot3}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 223aeaf774..77de754477 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,6 +1,7 @@ scf_u_spin1 scf_u_spin2 scf_u_spin4 +scf_eadd scf_eadd_spin2 scf_eminus scf_eminus_spin2 @@ -11,8 +12,9 @@ scf_smallg_spin2 scf_in_dmr_GaAs scf_in_dmr_Si scf_out_wf -scf_out_chg_pot +scf_out_chg_pot1 scf_out_chg_tau +scf_out_pot3 scf_out_dmr_dmk scf_out_hsk scf_out_dh_t @@ -20,7 +22,7 @@ scf_out_dos_nspin4 scf_out_mul scf_out_elf scf_out_qo -nscf_out_pot +nscf_out_pot1 nscf_out_mul relax_bfgs2 relax_old_cg @@ -47,7 +49,6 @@ get_pchg_k 20_NO_KP_OHS_S4 21_NO_KP_OS 31_NO_KP_nupdown0 -38_NO_OP3 48_NO_KP_symm 49_NO_KP_CR_VDW3ABC 50_NO_KP_CR_VDW3BJ diff --git a/tests/03_NAO_multik/nscf_out_pot/INPUT b/tests/03_NAO_multik/nscf_out_pot1/INPUT similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/INPUT rename to tests/03_NAO_multik/nscf_out_pot1/INPUT diff --git a/tests/03_NAO_multik/38_NO_OP3/KPT b/tests/03_NAO_multik/nscf_out_pot1/KPT similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/KPT rename to tests/03_NAO_multik/nscf_out_pot1/KPT diff --git a/tests/03_NAO_multik/nscf_out_pot/README b/tests/03_NAO_multik/nscf_out_pot1/README similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/README rename to tests/03_NAO_multik/nscf_out_pot1/README diff --git a/tests/03_NAO_multik/38_NO_OP3/STRU b/tests/03_NAO_multik/nscf_out_pot1/STRU similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/STRU rename to tests/03_NAO_multik/nscf_out_pot1/STRU diff --git a/tests/03_NAO_multik/nscf_out_pot/chg.cube b/tests/03_NAO_multik/nscf_out_pot1/chg.cube similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/chg.cube rename to tests/03_NAO_multik/nscf_out_pot1/chg.cube diff --git a/tests/03_NAO_multik/nscf_out_pot/pot.cube.ref b/tests/03_NAO_multik/nscf_out_pot1/pot.cube.ref similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/pot.cube.ref rename to tests/03_NAO_multik/nscf_out_pot1/pot.cube.ref diff --git a/tests/03_NAO_multik/nscf_out_pot/result.ref b/tests/03_NAO_multik/nscf_out_pot1/result.ref similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/result.ref rename to tests/03_NAO_multik/nscf_out_pot1/result.ref diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/INPUT b/tests/03_NAO_multik/scf_eadd/INPUT similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/INPUT rename to tests/03_NAO_multik/scf_eadd/INPUT diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/KPT b/tests/03_NAO_multik/scf_eadd/KPT similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/KPT rename to tests/03_NAO_multik/scf_eadd/KPT diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/README b/tests/03_NAO_multik/scf_eadd/README similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/README rename to tests/03_NAO_multik/scf_eadd/README diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/STRU b/tests/03_NAO_multik/scf_eadd/STRU similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/STRU rename to tests/03_NAO_multik/scf_eadd/STRU diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/result.ref b/tests/03_NAO_multik/scf_eadd/result.ref similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/result.ref rename to tests/03_NAO_multik/scf_eadd/result.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/INPUT b/tests/03_NAO_multik/scf_out_chg_pot1/INPUT similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/INPUT rename to tests/03_NAO_multik/scf_out_chg_pot1/INPUT diff --git a/tests/03_NAO_multik/scf_out_chg_pot/KPT b/tests/03_NAO_multik/scf_out_chg_pot1/KPT similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/KPT rename to tests/03_NAO_multik/scf_out_chg_pot1/KPT diff --git a/tests/03_NAO_multik/scf_out_chg_pot/README b/tests/03_NAO_multik/scf_out_chg_pot1/README similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/README rename to tests/03_NAO_multik/scf_out_chg_pot1/README diff --git a/tests/03_NAO_multik/scf_out_chg_pot/STRU b/tests/03_NAO_multik/scf_out_chg_pot1/STRU similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/STRU rename to tests/03_NAO_multik/scf_out_chg_pot1/STRU diff --git a/tests/03_NAO_multik/scf_out_chg_pot/chg.cube.ref b/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/chg.cube.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/pot.cube.ref b/tests/03_NAO_multik/scf_out_chg_pot1/pot.cube.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/pot.cube.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/pot.cube.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/result.ref b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/result.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/result.ref diff --git a/tests/03_NAO_multik/38_NO_OP3/INPUT b/tests/03_NAO_multik/scf_out_pot3/INPUT similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/INPUT rename to tests/03_NAO_multik/scf_out_pot3/INPUT diff --git a/tests/03_NAO_multik/nscf_out_pot/KPT b/tests/03_NAO_multik/scf_out_pot3/KPT similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/KPT rename to tests/03_NAO_multik/scf_out_pot3/KPT diff --git a/tests/03_NAO_multik/38_NO_OP3/README b/tests/03_NAO_multik/scf_out_pot3/README similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/README rename to tests/03_NAO_multik/scf_out_pot3/README diff --git a/tests/03_NAO_multik/nscf_out_pot/STRU b/tests/03_NAO_multik/scf_out_pot3/STRU similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/STRU rename to tests/03_NAO_multik/scf_out_pot3/STRU diff --git a/tests/03_NAO_multik/38_NO_OP3/pots1.cube.ref b/tests/03_NAO_multik/scf_out_pot3/pots1.cube.ref similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/pots1.cube.ref rename to tests/03_NAO_multik/scf_out_pot3/pots1.cube.ref diff --git a/tests/03_NAO_multik/38_NO_OP3/result.ref b/tests/03_NAO_multik/scf_out_pot3/result.ref similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/result.ref rename to tests/03_NAO_multik/scf_out_pot3/result.ref From b9c3e0592105a1dbd994d2730e33354c7cc8f80e Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:30:34 +0800 Subject: [PATCH 15/25] update --- tests/03_NAO_multik/61_NO_KP_sol/result.ref | 5 ----- tests/03_NAO_multik/CASES_CPU.txt | 4 ++-- tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/INPUT | 3 +++ tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/KPT | 0 tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/README | 0 tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/STRU | 0 tests/03_NAO_multik/scf_solvation/result.ref | 7 +++++++ tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/INPUT | 3 +-- tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/KPT | 0 .../03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/README | 0 tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/STRU | 0 .../{48_NO_KP_symm => scf_symm_prec}/result.ref | 0 12 files changed, 13 insertions(+), 9 deletions(-) delete mode 100644 tests/03_NAO_multik/61_NO_KP_sol/result.ref rename tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/INPUT (91%) rename tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/KPT (100%) rename tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/README (100%) rename tests/03_NAO_multik/{61_NO_KP_sol => scf_solvation}/STRU (100%) create mode 100644 tests/03_NAO_multik/scf_solvation/result.ref rename tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/INPUT (94%) rename tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/KPT (100%) rename tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/README (100%) rename tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/STRU (100%) rename tests/03_NAO_multik/{48_NO_KP_symm => scf_symm_prec}/result.ref (100%) diff --git a/tests/03_NAO_multik/61_NO_KP_sol/result.ref b/tests/03_NAO_multik/61_NO_KP_sol/result.ref deleted file mode 100644 index 9d04017206..0000000000 --- a/tests/03_NAO_multik/61_NO_KP_sol/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -34.45527983735714 -etotperatomref -17.2276399187 -esolelref -2.7024050741 -esolcavref 0.0838094138 -totaltimeref 1.68 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 77de754477..239baea9ce 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,6 +1,8 @@ +scf_symm_prec scf_u_spin1 scf_u_spin2 scf_u_spin4 +scf_solvation scf_eadd scf_eadd_spin2 scf_eminus @@ -49,14 +51,12 @@ get_pchg_k 20_NO_KP_OHS_S4 21_NO_KP_OS 31_NO_KP_nupdown0 -48_NO_KP_symm 49_NO_KP_CR_VDW3ABC 50_NO_KP_CR_VDW3BJ 51_NO_KP_CR_VDW2 52_NO_KP_CR_VDW3 53_NO_PK_URAMP 58_NO_MD_2O -61_NO_KP_sol 62_NO_KP_restart #59_NO_KP_initHR (has bug) #scf_in_dmr_Si_spin2_hasbug diff --git a/tests/03_NAO_multik/61_NO_KP_sol/INPUT b/tests/03_NAO_multik/scf_solvation/INPUT similarity index 91% rename from tests/03_NAO_multik/61_NO_KP_sol/INPUT rename to tests/03_NAO_multik/scf_solvation/INPUT index 2d272a629b..6dc636b006 100644 --- a/tests/03_NAO_multik/61_NO_KP_sol/INPUT +++ b/tests/03_NAO_multik/scf_solvation/INPUT @@ -19,3 +19,6 @@ eb_k 80 tau 0.000010798 sigma_k 0.6 nc_k 0.00037 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/61_NO_KP_sol/KPT b/tests/03_NAO_multik/scf_solvation/KPT similarity index 100% rename from tests/03_NAO_multik/61_NO_KP_sol/KPT rename to tests/03_NAO_multik/scf_solvation/KPT diff --git a/tests/03_NAO_multik/61_NO_KP_sol/README b/tests/03_NAO_multik/scf_solvation/README similarity index 100% rename from tests/03_NAO_multik/61_NO_KP_sol/README rename to tests/03_NAO_multik/scf_solvation/README diff --git a/tests/03_NAO_multik/61_NO_KP_sol/STRU b/tests/03_NAO_multik/scf_solvation/STRU similarity index 100% rename from tests/03_NAO_multik/61_NO_KP_sol/STRU rename to tests/03_NAO_multik/scf_solvation/STRU diff --git a/tests/03_NAO_multik/scf_solvation/result.ref b/tests/03_NAO_multik/scf_solvation/result.ref new file mode 100644 index 0000000000..7ea8a52d6d --- /dev/null +++ b/tests/03_NAO_multik/scf_solvation/result.ref @@ -0,0 +1,7 @@ +etotref -34.4552798373570326 +etotperatomref -17.2276399187 +totalforceref 0.895154 +totalstressref 18.915916 +esolelref -2.7024050741 +esolcavref 0.0838094138 +totaltimeref 0.77 diff --git a/tests/03_NAO_multik/48_NO_KP_symm/INPUT b/tests/03_NAO_multik/scf_symm_prec/INPUT similarity index 94% rename from tests/03_NAO_multik/48_NO_KP_symm/INPUT rename to tests/03_NAO_multik/scf_symm_prec/INPUT index 7d153b395b..71fd6049a8 100644 --- a/tests/03_NAO_multik/48_NO_KP_symm/INPUT +++ b/tests/03_NAO_multik/scf_symm_prec/INPUT @@ -2,8 +2,6 @@ INPUT_PARAMETERS #Parameters (1.General) suffix autotest calculation scf -ntype 1 -#nbands 46 symmetry 1 pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB @@ -14,6 +12,7 @@ scf_thr 1e-1 scf_nmax 1 cal_force 1 cal_stress 1 + #Parameters (3.Basis) basis_type lcao diff --git a/tests/03_NAO_multik/48_NO_KP_symm/KPT b/tests/03_NAO_multik/scf_symm_prec/KPT similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/KPT rename to tests/03_NAO_multik/scf_symm_prec/KPT diff --git a/tests/03_NAO_multik/48_NO_KP_symm/README b/tests/03_NAO_multik/scf_symm_prec/README similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/README rename to tests/03_NAO_multik/scf_symm_prec/README diff --git a/tests/03_NAO_multik/48_NO_KP_symm/STRU b/tests/03_NAO_multik/scf_symm_prec/STRU similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/STRU rename to tests/03_NAO_multik/scf_symm_prec/STRU diff --git a/tests/03_NAO_multik/48_NO_KP_symm/result.ref b/tests/03_NAO_multik/scf_symm_prec/result.ref similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/result.ref rename to tests/03_NAO_multik/scf_symm_prec/result.ref From 6b9046a37902762f8548118b589edbbf8ad07a67 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:32:59 +0800 Subject: [PATCH 16/25] update --- tests/03_NAO_multik/CASES_CPU.txt | 4 ++-- .../{scf_out_dos_nspin4 => scf_out_dos_spin4}/INPUT | 0 .../{scf_out_dos_nspin4 => scf_out_dos_spin4}/KPT | 0 .../{scf_out_dos_nspin4 => scf_out_dos_spin4}/README | 0 .../{scf_out_dos_nspin4 => scf_out_dos_spin4}/STRU | 0 .../{scf_out_dos_nspin4 => scf_out_dos_spin4}/result.ref | 0 tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/INPUT | 0 tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/KPT | 0 tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/README | 0 tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/STRU | 0 .../{14_NO_KP_NC => scf_out_mul_spin4}/mulliken.txt.ref | 0 .../{14_NO_KP_NC => scf_out_mul_spin4}/result.ref | 0 12 files changed, 2 insertions(+), 2 deletions(-) rename tests/03_NAO_multik/{scf_out_dos_nspin4 => scf_out_dos_spin4}/INPUT (100%) rename tests/03_NAO_multik/{scf_out_dos_nspin4 => scf_out_dos_spin4}/KPT (100%) rename tests/03_NAO_multik/{scf_out_dos_nspin4 => scf_out_dos_spin4}/README (100%) rename tests/03_NAO_multik/{scf_out_dos_nspin4 => scf_out_dos_spin4}/STRU (100%) rename tests/03_NAO_multik/{scf_out_dos_nspin4 => scf_out_dos_spin4}/result.ref (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/INPUT (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/KPT (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/README (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/STRU (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/mulliken.txt.ref (100%) rename tests/03_NAO_multik/{14_NO_KP_NC => scf_out_mul_spin4}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 239baea9ce..1b87589ce6 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -20,8 +20,9 @@ scf_out_pot3 scf_out_dmr_dmk scf_out_hsk scf_out_dh_t -scf_out_dos_nspin4 +scf_out_dos_spin4 scf_out_mul +scf_out_mul_spin4 scf_out_elf scf_out_qo nscf_out_pot1 @@ -44,7 +45,6 @@ get_pchg_k 11_NO_KP_AFM 12_NO_KP_FM_OD 13_NO_KP_NC -14_NO_KP_NC 15_NO_KP_OB 16_NO_KP_OD 19_NO_KP_OH_nscf diff --git a/tests/03_NAO_multik/scf_out_dos_nspin4/INPUT b/tests/03_NAO_multik/scf_out_dos_spin4/INPUT similarity index 100% rename from tests/03_NAO_multik/scf_out_dos_nspin4/INPUT rename to tests/03_NAO_multik/scf_out_dos_spin4/INPUT diff --git a/tests/03_NAO_multik/scf_out_dos_nspin4/KPT b/tests/03_NAO_multik/scf_out_dos_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/scf_out_dos_nspin4/KPT rename to tests/03_NAO_multik/scf_out_dos_spin4/KPT diff --git a/tests/03_NAO_multik/scf_out_dos_nspin4/README b/tests/03_NAO_multik/scf_out_dos_spin4/README similarity index 100% rename from tests/03_NAO_multik/scf_out_dos_nspin4/README rename to tests/03_NAO_multik/scf_out_dos_spin4/README diff --git a/tests/03_NAO_multik/scf_out_dos_nspin4/STRU b/tests/03_NAO_multik/scf_out_dos_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/scf_out_dos_nspin4/STRU rename to tests/03_NAO_multik/scf_out_dos_spin4/STRU diff --git a/tests/03_NAO_multik/scf_out_dos_nspin4/result.ref b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_dos_nspin4/result.ref rename to tests/03_NAO_multik/scf_out_dos_spin4/result.ref diff --git a/tests/03_NAO_multik/14_NO_KP_NC/INPUT b/tests/03_NAO_multik/scf_out_mul_spin4/INPUT similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/INPUT rename to tests/03_NAO_multik/scf_out_mul_spin4/INPUT diff --git a/tests/03_NAO_multik/14_NO_KP_NC/KPT b/tests/03_NAO_multik/scf_out_mul_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/KPT rename to tests/03_NAO_multik/scf_out_mul_spin4/KPT diff --git a/tests/03_NAO_multik/14_NO_KP_NC/README b/tests/03_NAO_multik/scf_out_mul_spin4/README similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/README rename to tests/03_NAO_multik/scf_out_mul_spin4/README diff --git a/tests/03_NAO_multik/14_NO_KP_NC/STRU b/tests/03_NAO_multik/scf_out_mul_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/STRU rename to tests/03_NAO_multik/scf_out_mul_spin4/STRU diff --git a/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_spin4/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_spin4/mulliken.txt.ref diff --git a/tests/03_NAO_multik/14_NO_KP_NC/result.ref b/tests/03_NAO_multik/scf_out_mul_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/result.ref rename to tests/03_NAO_multik/scf_out_mul_spin4/result.ref From e663649293c799ab454d99c2ea58f17ff08bb44d Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:40:37 +0800 Subject: [PATCH 17/25] update a few examples --- tests/03_NAO_multik/CASES_CPU.txt | 6 +++--- tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/INPUT | 0 tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/KPT | 0 tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/README | 0 tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/STRU | 0 .../03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/result.ref | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/INPUT | 1 - .../03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/KPT | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/README | 0 .../03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/STRU | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/band.txt.ref | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/chg.cube | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/refOrbital | 0 .../{15_NO_KP_OB => nscf_out_band_pband}/result.ref | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/INPUT | 1 - .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/KPT | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/README | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/STRU | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/chg.cube | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/result.ref | 0 .../{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/rr.csr.ref | 0 .../srs1_nao.csr.ref | 0 .../trs1_nao.csr.ref | 0 23 files changed, 3 insertions(+), 5 deletions(-) rename tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/INPUT (100%) rename tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/KPT (100%) rename tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/README (100%) rename tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/STRU (100%) rename tests/03_NAO_multik/{58_NO_MD_2O => md_chg_extra}/result.ref (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/INPUT (94%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/KPT (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/README (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/STRU (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/band.txt.ref (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/chg.cube (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/refOrbital (100%) rename tests/03_NAO_multik/{15_NO_KP_OB => nscf_out_band_pband}/result.ref (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/INPUT (96%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/KPT (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/README (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/STRU (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/chg.cube (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/result.ref (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/rr.csr.ref (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/srs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{19_NO_KP_OH_nscf => nscf_out_hsr_tr_rr}/trs1_nao.csr.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 1b87589ce6..d708439fb1 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -25,8 +25,10 @@ scf_out_mul scf_out_mul_spin4 scf_out_elf scf_out_qo +nscf_out_band_pband nscf_out_pot1 nscf_out_mul +nscf_out_hsr_tr_rr relax_bfgs2 relax_old_cg relax_cell @@ -34,6 +36,7 @@ md_nvt md_msst md_out_wf md_out_syns +md_chg_extra get_wf get_wf0 get_pchg @@ -45,9 +48,7 @@ get_pchg_k 11_NO_KP_AFM 12_NO_KP_FM_OD 13_NO_KP_NC -15_NO_KP_OB 16_NO_KP_OD -19_NO_KP_OH_nscf 20_NO_KP_OHS_S4 21_NO_KP_OS 31_NO_KP_nupdown0 @@ -56,7 +57,6 @@ get_pchg_k 51_NO_KP_CR_VDW2 52_NO_KP_CR_VDW3 53_NO_PK_URAMP -58_NO_MD_2O 62_NO_KP_restart #59_NO_KP_initHR (has bug) #scf_in_dmr_Si_spin2_hasbug diff --git a/tests/03_NAO_multik/58_NO_MD_2O/INPUT b/tests/03_NAO_multik/md_chg_extra/INPUT similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/INPUT rename to tests/03_NAO_multik/md_chg_extra/INPUT diff --git a/tests/03_NAO_multik/58_NO_MD_2O/KPT b/tests/03_NAO_multik/md_chg_extra/KPT similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/KPT rename to tests/03_NAO_multik/md_chg_extra/KPT diff --git a/tests/03_NAO_multik/58_NO_MD_2O/README b/tests/03_NAO_multik/md_chg_extra/README similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/README rename to tests/03_NAO_multik/md_chg_extra/README diff --git a/tests/03_NAO_multik/58_NO_MD_2O/STRU b/tests/03_NAO_multik/md_chg_extra/STRU similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/STRU rename to tests/03_NAO_multik/md_chg_extra/STRU diff --git a/tests/03_NAO_multik/58_NO_MD_2O/result.ref b/tests/03_NAO_multik/md_chg_extra/result.ref similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/result.ref rename to tests/03_NAO_multik/md_chg_extra/result.ref diff --git a/tests/03_NAO_multik/15_NO_KP_OB/INPUT b/tests/03_NAO_multik/nscf_out_band_pband/INPUT similarity index 94% rename from tests/03_NAO_multik/15_NO_KP_OB/INPUT rename to tests/03_NAO_multik/nscf_out_band_pband/INPUT index bb7199abb5..8abc5597e4 100644 --- a/tests/03_NAO_multik/15_NO_KP_OB/INPUT +++ b/tests/03_NAO_multik/nscf_out_band_pband/INPUT @@ -19,7 +19,6 @@ scf_nmax 100 init_chg file out_band 1 out_proj_band 1 -pw_diag_thr 0.00001 #Parameters (3.Basis) basis_type lcao diff --git a/tests/03_NAO_multik/15_NO_KP_OB/KPT b/tests/03_NAO_multik/nscf_out_band_pband/KPT similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/KPT rename to tests/03_NAO_multik/nscf_out_band_pband/KPT diff --git a/tests/03_NAO_multik/15_NO_KP_OB/README b/tests/03_NAO_multik/nscf_out_band_pband/README similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/README rename to tests/03_NAO_multik/nscf_out_band_pband/README diff --git a/tests/03_NAO_multik/15_NO_KP_OB/STRU b/tests/03_NAO_multik/nscf_out_band_pband/STRU similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/STRU rename to tests/03_NAO_multik/nscf_out_band_pband/STRU diff --git a/tests/03_NAO_multik/15_NO_KP_OB/band.txt.ref b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/band.txt.ref rename to tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref diff --git a/tests/03_NAO_multik/15_NO_KP_OB/chg.cube b/tests/03_NAO_multik/nscf_out_band_pband/chg.cube similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/chg.cube rename to tests/03_NAO_multik/nscf_out_band_pband/chg.cube diff --git a/tests/03_NAO_multik/15_NO_KP_OB/refOrbital b/tests/03_NAO_multik/nscf_out_band_pband/refOrbital similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/refOrbital rename to tests/03_NAO_multik/nscf_out_band_pband/refOrbital diff --git a/tests/03_NAO_multik/15_NO_KP_OB/result.ref b/tests/03_NAO_multik/nscf_out_band_pband/result.ref similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/result.ref rename to tests/03_NAO_multik/nscf_out_band_pband/result.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT similarity index 96% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT index a0665301b2..b7fa8176fd 100644 --- a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT @@ -20,7 +20,6 @@ init_chg file out_mat_hs2 1 out_mat_r 1 out_mat_t 1 -pw_diag_thr 0.00001 #Parameters (3.Basis) basis_type lcao diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/README b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/README rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/README diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/chg.cube b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/chg.cube rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/rr.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/rr.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/srs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/srs1_nao.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/srs1_nao.csr.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref From 6b9e10c68cbc15cd92d3df3b6f4a85295e87f569 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:49:08 +0800 Subject: [PATCH 18/25] update --- tests/03_NAO_multik/CASES_CPU.txt | 18 +++++++++--------- .../03_NAO_multik/{21_NO_KP_OS => get_s}/INPUT | 0 tests/03_NAO_multik/{21_NO_KP_OS => get_s}/KPT | 0 .../03_NAO_multik/{21_NO_KP_OS => get_s}/STRU | 0 .../{21_NO_KP_OS => get_s}/dsrxs1.csr.ref | 0 .../{21_NO_KP_OS => get_s}/dsrys1.csr.ref | 0 .../{21_NO_KP_OS => get_s}/dsrzs1.csr.ref | 0 .../{21_NO_KP_OS => get_s}/result.ref | 0 .../{21_NO_KP_OS => get_s}/sr_nao.csr.ref | 0 .../{16_NO_KP_OD => nscf_out_dos}/INPUT | 0 .../{16_NO_KP_OD => nscf_out_dos}/KPT | 0 .../{16_NO_KP_OD => nscf_out_dos}/README | 0 .../{16_NO_KP_OD => nscf_out_dos}/STRU | 0 .../{16_NO_KP_OD => nscf_out_dos}/chg.cube | 0 .../{16_NO_KP_OD => nscf_out_dos}/result.ref | 0 .../INPUT | 0 .../{51_NO_KP_CR_VDW2 => relax_cell_vdw2}/KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../{52_NO_KP_CR_VDW3 => relax_cell_vdw3}/KPT | 0 .../README | 0 .../{51_NO_KP_CR_VDW2 => relax_cell_vdw3}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../result.ref | 0 .../INPUT | 0 .../{12_NO_KP_FM_OD => scf_out_dos_spin2}/KPT | 0 .../README | 0 .../{12_NO_KP_FM_OD => scf_out_dos_spin2}/STRU | 0 .../result.ref | 0 .../INPUT | 0 .../KPT | 0 .../README | 0 .../STRU | 0 .../mulliken.txt.ref | 0 .../result.ref | 0 .../{53_NO_PK_URAMP => scf_u_ramp}/INPUT | 0 .../{53_NO_PK_URAMP => scf_u_ramp}/KPT | 0 .../{53_NO_PK_URAMP => scf_u_ramp}/README | 0 .../{53_NO_PK_URAMP => scf_u_ramp}/STRU | 0 .../{53_NO_PK_URAMP => scf_u_ramp}/result.ref | 0 .../{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/INPUT | 0 .../{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/KPT | 0 .../README | 0 .../{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/STRU | 0 .../result.ref | 0 51 files changed, 9 insertions(+), 9 deletions(-) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/INPUT (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/KPT (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/STRU (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/dsrxs1.csr.ref (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/dsrys1.csr.ref (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/dsrzs1.csr.ref (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/result.ref (100%) rename tests/03_NAO_multik/{21_NO_KP_OS => get_s}/sr_nao.csr.ref (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/INPUT (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/KPT (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/README (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/STRU (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/chg.cube (100%) rename tests/03_NAO_multik/{16_NO_KP_OD => nscf_out_dos}/result.ref (100%) rename tests/03_NAO_multik/{51_NO_KP_CR_VDW2 => relax_cell_vdw2}/INPUT (100%) rename tests/03_NAO_multik/{51_NO_KP_CR_VDW2 => relax_cell_vdw2}/KPT (100%) rename tests/03_NAO_multik/{51_NO_KP_CR_VDW2 => relax_cell_vdw2}/README (100%) rename tests/03_NAO_multik/{50_NO_KP_CR_VDW3BJ => relax_cell_vdw2}/STRU (100%) rename tests/03_NAO_multik/{51_NO_KP_CR_VDW2 => relax_cell_vdw2}/result.ref (100%) rename tests/03_NAO_multik/{52_NO_KP_CR_VDW3 => relax_cell_vdw3}/INPUT (100%) rename tests/03_NAO_multik/{52_NO_KP_CR_VDW3 => relax_cell_vdw3}/KPT (100%) rename tests/03_NAO_multik/{52_NO_KP_CR_VDW3 => relax_cell_vdw3}/README (100%) rename tests/03_NAO_multik/{51_NO_KP_CR_VDW2 => relax_cell_vdw3}/STRU (100%) rename tests/03_NAO_multik/{52_NO_KP_CR_VDW3 => relax_cell_vdw3}/result.ref (100%) rename tests/03_NAO_multik/{50_NO_KP_CR_VDW3BJ => relax_cell_vdw3bj}/INPUT (100%) rename tests/03_NAO_multik/{50_NO_KP_CR_VDW3BJ => relax_cell_vdw3bj}/KPT (100%) rename tests/03_NAO_multik/{50_NO_KP_CR_VDW3BJ => relax_cell_vdw3bj}/README (100%) rename tests/03_NAO_multik/{52_NO_KP_CR_VDW3 => relax_cell_vdw3bj}/STRU (100%) rename tests/03_NAO_multik/{50_NO_KP_CR_VDW3BJ => relax_cell_vdw3bj}/result.ref (100%) rename tests/03_NAO_multik/{12_NO_KP_FM_OD => scf_out_dos_spin2}/INPUT (100%) rename tests/03_NAO_multik/{12_NO_KP_FM_OD => scf_out_dos_spin2}/KPT (100%) rename tests/03_NAO_multik/{12_NO_KP_FM_OD => scf_out_dos_spin2}/README (100%) rename tests/03_NAO_multik/{12_NO_KP_FM_OD => scf_out_dos_spin2}/STRU (100%) rename tests/03_NAO_multik/{12_NO_KP_FM_OD => scf_out_dos_spin2}/result.ref (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/INPUT (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/KPT (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/README (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/STRU (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/mulliken.txt.ref (100%) rename tests/03_NAO_multik/{31_NO_KP_nupdown0 => scf_out_mul_nupdw}/result.ref (100%) rename tests/03_NAO_multik/{53_NO_PK_URAMP => scf_u_ramp}/INPUT (100%) rename tests/03_NAO_multik/{53_NO_PK_URAMP => scf_u_ramp}/KPT (100%) rename tests/03_NAO_multik/{53_NO_PK_URAMP => scf_u_ramp}/README (100%) rename tests/03_NAO_multik/{53_NO_PK_URAMP => scf_u_ramp}/STRU (100%) rename tests/03_NAO_multik/{53_NO_PK_URAMP => scf_u_ramp}/result.ref (100%) rename tests/03_NAO_multik/{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/INPUT (100%) rename tests/03_NAO_multik/{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/KPT (100%) rename tests/03_NAO_multik/{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/README (100%) rename tests/03_NAO_multik/{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/STRU (100%) rename tests/03_NAO_multik/{49_NO_KP_CR_VDW3ABC => scf_vdw3abc}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index d708439fb1..0fe10a7e8a 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -2,6 +2,8 @@ scf_symm_prec scf_u_spin1 scf_u_spin2 scf_u_spin4 +scf_u_ramp +scf_vdw3abc scf_solvation scf_eadd scf_eadd_spin2 @@ -13,6 +15,7 @@ scf_smallg_spin1 scf_smallg_spin2 scf_in_dmr_GaAs scf_in_dmr_Si +scf_out_dos_spin2 scf_out_wf scf_out_chg_pot1 scf_out_chg_tau @@ -23,8 +26,10 @@ scf_out_dh_t scf_out_dos_spin4 scf_out_mul scf_out_mul_spin4 +scf_out_mul_nupdw scf_out_elf scf_out_qo +nscf_out_dos nscf_out_band_pband nscf_out_pot1 nscf_out_mul @@ -32,6 +37,9 @@ nscf_out_hsr_tr_rr relax_bfgs2 relax_old_cg relax_cell +relax_cell_vdw2 +relax_cell_vdw3 +relax_cell_vdw3bj md_nvt md_msst md_out_wf @@ -41,22 +49,14 @@ get_wf get_wf0 get_pchg get_pchg_k +get_s 03_NO_KP_15_kpar 04_NO_KP_GTH 06_NO_KP_OU 07_NO_KP_UPF201 11_NO_KP_AFM -12_NO_KP_FM_OD 13_NO_KP_NC -16_NO_KP_OD 20_NO_KP_OHS_S4 -21_NO_KP_OS -31_NO_KP_nupdown0 -49_NO_KP_CR_VDW3ABC -50_NO_KP_CR_VDW3BJ -51_NO_KP_CR_VDW2 -52_NO_KP_CR_VDW3 -53_NO_PK_URAMP 62_NO_KP_restart #59_NO_KP_initHR (has bug) #scf_in_dmr_Si_spin2_hasbug diff --git a/tests/03_NAO_multik/21_NO_KP_OS/INPUT b/tests/03_NAO_multik/get_s/INPUT similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/INPUT rename to tests/03_NAO_multik/get_s/INPUT diff --git a/tests/03_NAO_multik/21_NO_KP_OS/KPT b/tests/03_NAO_multik/get_s/KPT similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/KPT rename to tests/03_NAO_multik/get_s/KPT diff --git a/tests/03_NAO_multik/21_NO_KP_OS/STRU b/tests/03_NAO_multik/get_s/STRU similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/STRU rename to tests/03_NAO_multik/get_s/STRU diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrxs1.csr.ref b/tests/03_NAO_multik/get_s/dsrxs1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrxs1.csr.ref rename to tests/03_NAO_multik/get_s/dsrxs1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrys1.csr.ref b/tests/03_NAO_multik/get_s/dsrys1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrys1.csr.ref rename to tests/03_NAO_multik/get_s/dsrys1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrzs1.csr.ref b/tests/03_NAO_multik/get_s/dsrzs1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrzs1.csr.ref rename to tests/03_NAO_multik/get_s/dsrzs1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/result.ref b/tests/03_NAO_multik/get_s/result.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/result.ref rename to tests/03_NAO_multik/get_s/result.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/sr_nao.csr.ref b/tests/03_NAO_multik/get_s/sr_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/sr_nao.csr.ref rename to tests/03_NAO_multik/get_s/sr_nao.csr.ref diff --git a/tests/03_NAO_multik/16_NO_KP_OD/INPUT b/tests/03_NAO_multik/nscf_out_dos/INPUT similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/INPUT rename to tests/03_NAO_multik/nscf_out_dos/INPUT diff --git a/tests/03_NAO_multik/16_NO_KP_OD/KPT b/tests/03_NAO_multik/nscf_out_dos/KPT similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/KPT rename to tests/03_NAO_multik/nscf_out_dos/KPT diff --git a/tests/03_NAO_multik/16_NO_KP_OD/README b/tests/03_NAO_multik/nscf_out_dos/README similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/README rename to tests/03_NAO_multik/nscf_out_dos/README diff --git a/tests/03_NAO_multik/16_NO_KP_OD/STRU b/tests/03_NAO_multik/nscf_out_dos/STRU similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/STRU rename to tests/03_NAO_multik/nscf_out_dos/STRU diff --git a/tests/03_NAO_multik/16_NO_KP_OD/chg.cube b/tests/03_NAO_multik/nscf_out_dos/chg.cube similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/chg.cube rename to tests/03_NAO_multik/nscf_out_dos/chg.cube diff --git a/tests/03_NAO_multik/16_NO_KP_OD/result.ref b/tests/03_NAO_multik/nscf_out_dos/result.ref similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/result.ref rename to tests/03_NAO_multik/nscf_out_dos/result.ref diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT b/tests/03_NAO_multik/relax_cell_vdw2/INPUT similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT rename to tests/03_NAO_multik/relax_cell_vdw2/INPUT diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/KPT b/tests/03_NAO_multik/relax_cell_vdw2/KPT similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/KPT rename to tests/03_NAO_multik/relax_cell_vdw2/KPT diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/README b/tests/03_NAO_multik/relax_cell_vdw2/README similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/README rename to tests/03_NAO_multik/relax_cell_vdw2/README diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/STRU b/tests/03_NAO_multik/relax_cell_vdw2/STRU similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/STRU rename to tests/03_NAO_multik/relax_cell_vdw2/STRU diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/result.ref b/tests/03_NAO_multik/relax_cell_vdw2/result.ref similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/result.ref rename to tests/03_NAO_multik/relax_cell_vdw2/result.ref diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT b/tests/03_NAO_multik/relax_cell_vdw3/INPUT similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT rename to tests/03_NAO_multik/relax_cell_vdw3/INPUT diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/KPT b/tests/03_NAO_multik/relax_cell_vdw3/KPT similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/KPT rename to tests/03_NAO_multik/relax_cell_vdw3/KPT diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/README b/tests/03_NAO_multik/relax_cell_vdw3/README similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/README rename to tests/03_NAO_multik/relax_cell_vdw3/README diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/STRU b/tests/03_NAO_multik/relax_cell_vdw3/STRU similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/STRU rename to tests/03_NAO_multik/relax_cell_vdw3/STRU diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/result.ref b/tests/03_NAO_multik/relax_cell_vdw3/result.ref similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/result.ref rename to tests/03_NAO_multik/relax_cell_vdw3/result.ref diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT b/tests/03_NAO_multik/relax_cell_vdw3bj/INPUT similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT rename to tests/03_NAO_multik/relax_cell_vdw3bj/INPUT diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/KPT b/tests/03_NAO_multik/relax_cell_vdw3bj/KPT similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/KPT rename to tests/03_NAO_multik/relax_cell_vdw3bj/KPT diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/README b/tests/03_NAO_multik/relax_cell_vdw3bj/README similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/README rename to tests/03_NAO_multik/relax_cell_vdw3bj/README diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/STRU b/tests/03_NAO_multik/relax_cell_vdw3bj/STRU similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/STRU rename to tests/03_NAO_multik/relax_cell_vdw3bj/STRU diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/result.ref b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/result.ref rename to tests/03_NAO_multik/relax_cell_vdw3bj/result.ref diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT b/tests/03_NAO_multik/scf_out_dos_spin2/INPUT similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT rename to tests/03_NAO_multik/scf_out_dos_spin2/INPUT diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/KPT b/tests/03_NAO_multik/scf_out_dos_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/KPT rename to tests/03_NAO_multik/scf_out_dos_spin2/KPT diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/README b/tests/03_NAO_multik/scf_out_dos_spin2/README similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/README rename to tests/03_NAO_multik/scf_out_dos_spin2/README diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/STRU b/tests/03_NAO_multik/scf_out_dos_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/STRU rename to tests/03_NAO_multik/scf_out_dos_spin2/STRU diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/result.ref b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/result.ref rename to tests/03_NAO_multik/scf_out_dos_spin2/result.ref diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT b/tests/03_NAO_multik/scf_out_mul_nupdw/INPUT similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT rename to tests/03_NAO_multik/scf_out_mul_nupdw/INPUT diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/KPT b/tests/03_NAO_multik/scf_out_mul_nupdw/KPT similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/KPT rename to tests/03_NAO_multik/scf_out_mul_nupdw/KPT diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/README b/tests/03_NAO_multik/scf_out_mul_nupdw/README similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/README rename to tests/03_NAO_multik/scf_out_mul_nupdw/README diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/STRU b/tests/03_NAO_multik/scf_out_mul_nupdw/STRU similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/STRU rename to tests/03_NAO_multik/scf_out_mul_nupdw/STRU diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/result.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/result.ref rename to tests/03_NAO_multik/scf_out_mul_nupdw/result.ref diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT b/tests/03_NAO_multik/scf_u_ramp/INPUT similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/INPUT rename to tests/03_NAO_multik/scf_u_ramp/INPUT diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/KPT b/tests/03_NAO_multik/scf_u_ramp/KPT similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/KPT rename to tests/03_NAO_multik/scf_u_ramp/KPT diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/README b/tests/03_NAO_multik/scf_u_ramp/README similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/README rename to tests/03_NAO_multik/scf_u_ramp/README diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/STRU b/tests/03_NAO_multik/scf_u_ramp/STRU similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/STRU rename to tests/03_NAO_multik/scf_u_ramp/STRU diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/result.ref b/tests/03_NAO_multik/scf_u_ramp/result.ref similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/result.ref rename to tests/03_NAO_multik/scf_u_ramp/result.ref diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT b/tests/03_NAO_multik/scf_vdw3abc/INPUT similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT rename to tests/03_NAO_multik/scf_vdw3abc/INPUT diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/KPT b/tests/03_NAO_multik/scf_vdw3abc/KPT similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/KPT rename to tests/03_NAO_multik/scf_vdw3abc/KPT diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/README b/tests/03_NAO_multik/scf_vdw3abc/README similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/README rename to tests/03_NAO_multik/scf_vdw3abc/README diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/STRU b/tests/03_NAO_multik/scf_vdw3abc/STRU similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/STRU rename to tests/03_NAO_multik/scf_vdw3abc/STRU diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/result.ref b/tests/03_NAO_multik/scf_vdw3abc/result.ref similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/result.ref rename to tests/03_NAO_multik/scf_vdw3abc/result.ref From 548338e230ed4a5cd4f51609a008412424e30ddb Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 22:52:32 +0800 Subject: [PATCH 19/25] update pp --- tests/03_NAO_multik/CASES_CPU.txt | 6 +++--- tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/INPUT | 0 tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/KPT | 0 tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/README | 0 tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/STRU | 0 tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/result.ref | 0 tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/INPUT | 0 tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/KPT | 0 .../03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/README | 0 tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/STRU | 0 .../{03_NO_KP_15_kpar => scf_pp_sg15}/result.ref | 0 tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/INPUT | 1 - tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/KPT | 0 tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/README | 0 tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/STRU | 0 tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/result.ref | 0 16 files changed, 3 insertions(+), 4 deletions(-) rename tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/INPUT (100%) rename tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/KPT (100%) rename tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/README (100%) rename tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/STRU (100%) rename tests/03_NAO_multik/{04_NO_KP_GTH => scf_pp_gth}/result.ref (100%) rename tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/INPUT (100%) rename tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/KPT (100%) rename tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/README (100%) rename tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/STRU (100%) rename tests/03_NAO_multik/{03_NO_KP_15_kpar => scf_pp_sg15}/result.ref (100%) rename tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/INPUT (99%) rename tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/KPT (100%) rename tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/README (100%) rename tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/STRU (100%) rename tests/03_NAO_multik/{06_NO_KP_OU => scf_pp_upf1}/result.ref (100%) diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 0fe10a7e8a..2663f18ab1 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,3 +1,6 @@ +scf_pp_upf1 +scf_pp_sg15 +scf_pp_gth scf_symm_prec scf_u_spin1 scf_u_spin2 @@ -50,9 +53,6 @@ get_wf0 get_pchg get_pchg_k get_s -03_NO_KP_15_kpar -04_NO_KP_GTH -06_NO_KP_OU 07_NO_KP_UPF201 11_NO_KP_AFM 13_NO_KP_NC diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/INPUT b/tests/03_NAO_multik/scf_pp_gth/INPUT similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/INPUT rename to tests/03_NAO_multik/scf_pp_gth/INPUT diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/KPT b/tests/03_NAO_multik/scf_pp_gth/KPT similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/KPT rename to tests/03_NAO_multik/scf_pp_gth/KPT diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/README b/tests/03_NAO_multik/scf_pp_gth/README similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/README rename to tests/03_NAO_multik/scf_pp_gth/README diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/STRU b/tests/03_NAO_multik/scf_pp_gth/STRU similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/STRU rename to tests/03_NAO_multik/scf_pp_gth/STRU diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/result.ref b/tests/03_NAO_multik/scf_pp_gth/result.ref similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/result.ref rename to tests/03_NAO_multik/scf_pp_gth/result.ref diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT b/tests/03_NAO_multik/scf_pp_sg15/INPUT similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT rename to tests/03_NAO_multik/scf_pp_sg15/INPUT diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/KPT b/tests/03_NAO_multik/scf_pp_sg15/KPT similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/KPT rename to tests/03_NAO_multik/scf_pp_sg15/KPT diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/README b/tests/03_NAO_multik/scf_pp_sg15/README similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/README rename to tests/03_NAO_multik/scf_pp_sg15/README diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/STRU b/tests/03_NAO_multik/scf_pp_sg15/STRU similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/STRU rename to tests/03_NAO_multik/scf_pp_sg15/STRU diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref b/tests/03_NAO_multik/scf_pp_sg15/result.ref similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref rename to tests/03_NAO_multik/scf_pp_sg15/result.ref diff --git a/tests/03_NAO_multik/06_NO_KP_OU/INPUT b/tests/03_NAO_multik/scf_pp_upf1/INPUT similarity index 99% rename from tests/03_NAO_multik/06_NO_KP_OU/INPUT rename to tests/03_NAO_multik/scf_pp_upf1/INPUT index dc71395004..95efdf6616 100644 --- a/tests/03_NAO_multik/06_NO_KP_OU/INPUT +++ b/tests/03_NAO_multik/scf_pp_upf1/INPUT @@ -13,7 +13,6 @@ ecutwfc 20 scf_thr 1e-6 scf_nmax 100 - #Parameters (3.Basis) basis_type lcao diff --git a/tests/03_NAO_multik/06_NO_KP_OU/KPT b/tests/03_NAO_multik/scf_pp_upf1/KPT similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/KPT rename to tests/03_NAO_multik/scf_pp_upf1/KPT diff --git a/tests/03_NAO_multik/06_NO_KP_OU/README b/tests/03_NAO_multik/scf_pp_upf1/README similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/README rename to tests/03_NAO_multik/scf_pp_upf1/README diff --git a/tests/03_NAO_multik/06_NO_KP_OU/STRU b/tests/03_NAO_multik/scf_pp_upf1/STRU similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/STRU rename to tests/03_NAO_multik/scf_pp_upf1/STRU diff --git a/tests/03_NAO_multik/06_NO_KP_OU/result.ref b/tests/03_NAO_multik/scf_pp_upf1/result.ref similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/result.ref rename to tests/03_NAO_multik/scf_pp_upf1/result.ref From 94ccf56448dd9d9d41850e1e1ce07610af78312c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 23:00:13 +0800 Subject: [PATCH 20/25] finish 63 examples in 03_NAO_multik --- tests/03_NAO_multik/13_NO_KP_NC/result.ref | 4 ---- tests/03_NAO_multik/CASES_CPU.txt | 17 +++++++++-------- .../{13_NO_KP_NC => scf_angle_spin4}/INPUT | 1 + .../{13_NO_KP_NC => scf_angle_spin4}/KPT | 0 .../{13_NO_KP_NC => scf_angle_spin4}/README | 0 .../{13_NO_KP_NC => scf_angle_spin4}/STRU | 0 tests/03_NAO_multik/scf_angle_spin4/result.ref | 5 +++++ .../INPUT | 0 .../{07_NO_KP_UPF201 => scf_in_hr_hasbug}/KPT | 0 .../README | 0 .../{59_NO_KP_initHR => scf_in_hr_hasbug}/STRU | 0 .../hrs1_nao.csr | 0 .../result.ref | 0 .../{62_NO_KP_restart => scf_in_restart}/INPUT | 0 .../{59_NO_KP_initHR => scf_in_restart}/KPT | 0 .../README | 0 .../{62_NO_KP_restart => scf_in_restart}/STRU | 0 .../restart/charge_0_0 | Bin .../restart/charge_1_0 | Bin .../restart/charge_2_0 | Bin .../restart/charge_3_0 | Bin .../result.ref | 0 .../INPUT | 0 .../{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/KPT | 0 .../README | 0 .../STRU | 0 .../hrs1_nao.csr.ref | 0 .../result.ref | 0 .../rr.csr.ref | 0 .../srs1_nao.csr.ref | 0 .../{11_NO_KP_AFM => scf_out_mul_spin2}/INPUT | 0 .../{11_NO_KP_AFM => scf_out_mul_spin2}/KPT | 0 .../{11_NO_KP_AFM => scf_out_mul_spin2}/README | 0 .../{11_NO_KP_AFM => scf_out_mul_spin2}/STRU | 0 .../mulliken.txt.ref | 0 .../result.ref | 0 .../{07_NO_KP_UPF201 => scf_pp_upf201}/INPUT | 0 .../{62_NO_KP_restart => scf_pp_upf201}/KPT | 0 .../{07_NO_KP_UPF201 => scf_pp_upf201}/README | 0 .../{07_NO_KP_UPF201 => scf_pp_upf201}/STRU | 0 .../result.ref | 0 41 files changed, 15 insertions(+), 12 deletions(-) delete mode 100644 tests/03_NAO_multik/13_NO_KP_NC/result.ref rename tests/03_NAO_multik/{13_NO_KP_NC => scf_angle_spin4}/INPUT (96%) rename tests/03_NAO_multik/{13_NO_KP_NC => scf_angle_spin4}/KPT (100%) rename tests/03_NAO_multik/{13_NO_KP_NC => scf_angle_spin4}/README (100%) rename tests/03_NAO_multik/{13_NO_KP_NC => scf_angle_spin4}/STRU (100%) create mode 100644 tests/03_NAO_multik/scf_angle_spin4/result.ref rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_hr_hasbug}/INPUT (100%) rename tests/03_NAO_multik/{07_NO_KP_UPF201 => scf_in_hr_hasbug}/KPT (100%) rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_hr_hasbug}/README (100%) rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_hr_hasbug}/STRU (100%) rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_hr_hasbug}/hrs1_nao.csr (100%) rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_hr_hasbug}/result.ref (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/INPUT (100%) rename tests/03_NAO_multik/{59_NO_KP_initHR => scf_in_restart}/KPT (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/README (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/STRU (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/restart/charge_0_0 (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/restart/charge_1_0 (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/restart/charge_2_0 (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/restart/charge_3_0 (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_in_restart}/result.ref (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/INPUT (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/KPT (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/README (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/STRU (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/hrs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/result.ref (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/rr.csr.ref (100%) rename tests/03_NAO_multik/{20_NO_KP_OHS_S4 => scf_out_hsr_spin4}/srs1_nao.csr.ref (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/INPUT (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/KPT (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/README (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/STRU (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/mulliken.txt.ref (100%) rename tests/03_NAO_multik/{11_NO_KP_AFM => scf_out_mul_spin2}/result.ref (100%) rename tests/03_NAO_multik/{07_NO_KP_UPF201 => scf_pp_upf201}/INPUT (100%) rename tests/03_NAO_multik/{62_NO_KP_restart => scf_pp_upf201}/KPT (100%) rename tests/03_NAO_multik/{07_NO_KP_UPF201 => scf_pp_upf201}/README (100%) rename tests/03_NAO_multik/{07_NO_KP_UPF201 => scf_pp_upf201}/STRU (100%) rename tests/03_NAO_multik/{07_NO_KP_UPF201 => scf_pp_upf201}/result.ref (100%) diff --git a/tests/03_NAO_multik/13_NO_KP_NC/result.ref b/tests/03_NAO_multik/13_NO_KP_NC/result.ref deleted file mode 100644 index b03c969e44..0000000000 --- a/tests/03_NAO_multik/13_NO_KP_NC/result.ref +++ /dev/null @@ -1,4 +0,0 @@ -etotref -6267.465188850501 -etotperatomref -3133.7325944253 -totalforceref 0.000000 -totaltimeref 2.26 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 2663f18ab1..c861b3dfe5 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,7 +1,8 @@ scf_pp_upf1 +scf_pp_upf201 scf_pp_sg15 scf_pp_gth -scf_symm_prec +scf_angle_spin4 scf_u_spin1 scf_u_spin2 scf_u_spin4 @@ -14,10 +15,14 @@ scf_eminus scf_eminus_spin2 scf_bspline scf_0atoms +scf_symm_prec scf_smallg_spin1 scf_smallg_spin2 scf_in_dmr_GaAs scf_in_dmr_Si +scf_in_restart +#scf_in_dmr_Si_spin2_hasbug +#scf_in_hr_hasbug scf_out_dos_spin2 scf_out_wf scf_out_chg_pot1 @@ -25,9 +30,12 @@ scf_out_chg_tau scf_out_pot3 scf_out_dmr_dmk scf_out_hsk +scf_out_hsr +scf_out_hsr_spin4 scf_out_dh_t scf_out_dos_spin4 scf_out_mul +scf_out_mul_spin2 scf_out_mul_spin4 scf_out_mul_nupdw scf_out_elf @@ -53,10 +61,3 @@ get_wf0 get_pchg get_pchg_k get_s -07_NO_KP_UPF201 -11_NO_KP_AFM -13_NO_KP_NC -20_NO_KP_OHS_S4 -62_NO_KP_restart -#59_NO_KP_initHR (has bug) -#scf_in_dmr_Si_spin2_hasbug diff --git a/tests/03_NAO_multik/13_NO_KP_NC/INPUT b/tests/03_NAO_multik/scf_angle_spin4/INPUT similarity index 96% rename from tests/03_NAO_multik/13_NO_KP_NC/INPUT rename to tests/03_NAO_multik/scf_angle_spin4/INPUT index 302c9b2cb4..2bc14e6240 100644 --- a/tests/03_NAO_multik/13_NO_KP_NC/INPUT +++ b/tests/03_NAO_multik/scf_angle_spin4/INPUT @@ -28,3 +28,4 @@ mixing_ndim 15 mixing_gg0 1.0 cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/13_NO_KP_NC/KPT b/tests/03_NAO_multik/scf_angle_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/KPT rename to tests/03_NAO_multik/scf_angle_spin4/KPT diff --git a/tests/03_NAO_multik/13_NO_KP_NC/README b/tests/03_NAO_multik/scf_angle_spin4/README similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/README rename to tests/03_NAO_multik/scf_angle_spin4/README diff --git a/tests/03_NAO_multik/13_NO_KP_NC/STRU b/tests/03_NAO_multik/scf_angle_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/STRU rename to tests/03_NAO_multik/scf_angle_spin4/STRU diff --git a/tests/03_NAO_multik/scf_angle_spin4/result.ref b/tests/03_NAO_multik/scf_angle_spin4/result.ref new file mode 100644 index 0000000000..1a6409ad03 --- /dev/null +++ b/tests/03_NAO_multik/scf_angle_spin4/result.ref @@ -0,0 +1,5 @@ +etotref -6267.4651888505040915 +etotperatomref -3133.7325944253 +totalforceref 0.000000 +totalstressref 3912.920415 +totaltimeref 1.24 diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT b/tests/03_NAO_multik/scf_in_hr_hasbug/INPUT similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/INPUT rename to tests/03_NAO_multik/scf_in_hr_hasbug/INPUT diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/KPT b/tests/03_NAO_multik/scf_in_hr_hasbug/KPT similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/KPT rename to tests/03_NAO_multik/scf_in_hr_hasbug/KPT diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/README b/tests/03_NAO_multik/scf_in_hr_hasbug/README similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/README rename to tests/03_NAO_multik/scf_in_hr_hasbug/README diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/STRU b/tests/03_NAO_multik/scf_in_hr_hasbug/STRU similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/STRU rename to tests/03_NAO_multik/scf_in_hr_hasbug/STRU diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr b/tests/03_NAO_multik/scf_in_hr_hasbug/hrs1_nao.csr similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr rename to tests/03_NAO_multik/scf_in_hr_hasbug/hrs1_nao.csr diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/result.ref b/tests/03_NAO_multik/scf_in_hr_hasbug/result.ref similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/result.ref rename to tests/03_NAO_multik/scf_in_hr_hasbug/result.ref diff --git a/tests/03_NAO_multik/62_NO_KP_restart/INPUT b/tests/03_NAO_multik/scf_in_restart/INPUT similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/INPUT rename to tests/03_NAO_multik/scf_in_restart/INPUT diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/KPT b/tests/03_NAO_multik/scf_in_restart/KPT similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/KPT rename to tests/03_NAO_multik/scf_in_restart/KPT diff --git a/tests/03_NAO_multik/62_NO_KP_restart/README b/tests/03_NAO_multik/scf_in_restart/README similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/README rename to tests/03_NAO_multik/scf_in_restart/README diff --git a/tests/03_NAO_multik/62_NO_KP_restart/STRU b/tests/03_NAO_multik/scf_in_restart/STRU similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/STRU rename to tests/03_NAO_multik/scf_in_restart/STRU diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_0_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_0_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_1_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_1_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_2_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_2_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_3_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_3_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/result.ref b/tests/03_NAO_multik/scf_in_restart/result.ref similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/result.ref rename to tests/03_NAO_multik/scf_in_restart/result.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT b/tests/03_NAO_multik/scf_out_hsr_spin4/INPUT similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT rename to tests/03_NAO_multik/scf_out_hsr_spin4/INPUT diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT b/tests/03_NAO_multik/scf_out_hsr_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT rename to tests/03_NAO_multik/scf_out_hsr_spin4/KPT diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/README b/tests/03_NAO_multik/scf_out_hsr_spin4/README similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/README rename to tests/03_NAO_multik/scf_out_hsr_spin4/README diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU b/tests/03_NAO_multik/scf_out_hsr_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU rename to tests/03_NAO_multik/scf_out_hsr_spin4/STRU diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/hrs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/result.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/rr.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/rr.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/srs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/INPUT b/tests/03_NAO_multik/scf_out_mul_spin2/INPUT similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/INPUT rename to tests/03_NAO_multik/scf_out_mul_spin2/INPUT diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/KPT b/tests/03_NAO_multik/scf_out_mul_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/KPT rename to tests/03_NAO_multik/scf_out_mul_spin2/KPT diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/README b/tests/03_NAO_multik/scf_out_mul_spin2/README similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/README rename to tests/03_NAO_multik/scf_out_mul_spin2/README diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/STRU b/tests/03_NAO_multik/scf_out_mul_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/STRU rename to tests/03_NAO_multik/scf_out_mul_spin2/STRU diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_spin2/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_spin2/mulliken.txt.ref diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/result.ref b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/result.ref rename to tests/03_NAO_multik/scf_out_mul_spin2/result.ref diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT b/tests/03_NAO_multik/scf_pp_upf201/INPUT similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/INPUT rename to tests/03_NAO_multik/scf_pp_upf201/INPUT diff --git a/tests/03_NAO_multik/62_NO_KP_restart/KPT b/tests/03_NAO_multik/scf_pp_upf201/KPT similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/KPT rename to tests/03_NAO_multik/scf_pp_upf201/KPT diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/README b/tests/03_NAO_multik/scf_pp_upf201/README similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/README rename to tests/03_NAO_multik/scf_pp_upf201/README diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/STRU b/tests/03_NAO_multik/scf_pp_upf201/STRU similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/STRU rename to tests/03_NAO_multik/scf_pp_upf201/STRU diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/result.ref b/tests/03_NAO_multik/scf_pp_upf201/result.ref similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/result.ref rename to tests/03_NAO_multik/scf_pp_upf201/result.ref From 9433ad99e7091f83fa27b577b3160773d3a39a3c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 23:09:00 +0800 Subject: [PATCH 21/25] Format INPUT files in 03_NAO_multik: replace tabs with spaces and align parameters --- tests/integrate/Autotest.sh | 2 +- tests/integrate/general_info | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index d339421fd9..b70f69ac07 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -1,7 +1,7 @@ #!/bin/bash # ABACUS executable path -abacus=abacus +abacus=/home/510Group/2_abacus/abacus-mc/build_5pt/abacus_5p # number of MPI processes np=4 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS diff --git a/tests/integrate/general_info b/tests/integrate/general_info index 7b41f3114e..e3d6ed440f 100644 --- a/tests/integrate/general_info +++ b/tests/integrate/general_info @@ -1,3 +1,3 @@ -EXEC abacus +EXEC /home/510Group/2_abacus/abacus-mc/build_5pt/abacus_5p CHECKACCURACY 2 NUMBEROFPROCESS 4 From fb46c13ebb12dd2c14b9df183a67b4f1e855230c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 23:11:15 +0800 Subject: [PATCH 22/25] Format INPUT files in 02_NAO_Gamma: replace tabs with spaces and align parameters --- tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT | 40 +++++++-------- tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT | 48 +++++++++--------- tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT | 50 +++++++++---------- tests/02_NAO_Gamma/get_pchg/INPUT | 32 ++++++------ tests/02_NAO_Gamma/get_wf_spin2/INPUT | 38 +++++++-------- tests/02_NAO_Gamma/md_msst/INPUT | 54 ++++++++++----------- tests/02_NAO_Gamma/md_msst2/INPUT | 52 ++++++++++---------- tests/02_NAO_Gamma/md_out_hk_spin2/INPUT | 50 +++++++++---------- tests/02_NAO_Gamma/md_out_hk_syns/INPUT | 50 +++++++++---------- tests/02_NAO_Gamma/relax_bfgs2/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/relax_cell/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/relax_old_cg/INPUT | 44 ++++++++--------- tests/02_NAO_Gamma/relax_out_hk/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT | 44 ++++++++--------- tests/02_NAO_Gamma/scf_FeBiTe/INPUT | 24 ++++----- tests/02_NAO_Gamma/scf_afm/INPUT | 36 +++++++------- tests/02_NAO_Gamma/scf_bsse/INPUT | 30 ++++++------ tests/02_NAO_Gamma/scf_elenum/INPUT | 38 +++++++-------- tests/02_NAO_Gamma/scf_elenum_spin2/INPUT | 40 +++++++-------- tests/02_NAO_Gamma/scf_fm/INPUT | 35 +++++++------ tests/02_NAO_Gamma/scf_force_stress/INPUT | 38 +++++++-------- tests/02_NAO_Gamma/scf_in_wf/INPUT | 30 ++++++------ tests/02_NAO_Gamma/scf_metagga/INPUT | 32 ++++++------ tests/02_NAO_Gamma/scf_ocp_spin2/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/scf_out_dm/INPUT | 28 +++++------ tests/02_NAO_Gamma/scf_out_hk/INPUT | 46 +++++++++--------- tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT | 46 +++++++++--------- tests/02_NAO_Gamma/scf_out_hxc/INPUT | 48 +++++++++--------- tests/02_NAO_Gamma/scf_out_mul/INPUT | 32 ++++++------ tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT | 42 ++++++++-------- tests/02_NAO_Gamma/scf_out_wf/INPUT | 28 +++++------ tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT | 34 ++++++------- tests/02_NAO_Gamma/scf_solvation/INPUT | 36 +++++++------- tests/02_NAO_Gamma/scf_u_spin2/INPUT | 52 ++++++++++---------- 35 files changed, 702 insertions(+), 705 deletions(-) diff --git a/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT b/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT index 6f52589cee..35a2fcddcb 100644 --- a/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT +++ b/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 4 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 4 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_wfc_lcao 1 +gamma_only 1 +out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT b/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT index 64056abab9..4a03fe40a4 100644 --- a/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT +++ b/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -nspin 2 +suffix autotest +calculation relax +nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_wfc_lcao 1 +gamma_only 1 +out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT b/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT index 57acddf934..6f96711b9c 100644 --- a/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT +++ b/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 6 -calculation md -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 +suffix autotest +nbands 6 +calculation md +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT b/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT index 16001f35b1..e6e53e57b8 100644 --- a/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT +++ b/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 6 -calculation md -basis_type lcao -gamma_only 1 -nspin 2 -out_wfc_lcao 1 +suffix autotest +nbands 6 +calculation md +basis_type lcao +gamma_only 1 +nspin 2 +out_wfc_lcao 1 #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/get_pchg/INPUT b/tests/02_NAO_Gamma/get_pchg/INPUT index cab60efeef..ec72a30f8b 100644 --- a/tests/02_NAO_Gamma/get_pchg/INPUT +++ b/tests/02_NAO_Gamma/get_pchg/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS -basis_type lcao -nspin 1 -gamma_only 1 -calculation get_pchg +INPUT_PARAMETERS +basis_type lcao +nspin 1 +gamma_only 1 +calculation get_pchg -nbands 4 -latname sc -ecutwfc 25.0 -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 +scf_thr 1e-10 -suffix autotest -stru_file STRU -kpoint_file KPT -read_file_dir ./ -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT +read_file_dir ./ +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -out_pchg 4*1 +out_pchg 4*1 diff --git a/tests/02_NAO_Gamma/get_wf_spin2/INPUT b/tests/02_NAO_Gamma/get_wf_spin2/INPUT index a6f763f235..4582332738 100644 --- a/tests/02_NAO_Gamma/get_wf_spin2/INPUT +++ b/tests/02_NAO_Gamma/get_wf_spin2/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS -suffix autotest -calculation get_wf -out_wfc_norm 1 3*0 -out_wfc_re_im 0 1 2*0 -nbands 4 -latname sc -stru_file STRU -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -ecutwfc 25.0 # Rydberg -basis_type lcao -scf_thr 1e-7 -gamma_only 1 -nspin 2 -read_file_dir ./ +INPUT_PARAMETERS +suffix autotest +calculation get_wf +out_wfc_norm 1 3*0 +out_wfc_re_im 0 1 2*0 +nbands 4 +latname sc +stru_file STRU +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +ecutwfc 25.0 # Rydberg +basis_type lcao +scf_thr 1e-7 +gamma_only 1 +nspin 2 +read_file_dir ./ -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 #--------------------------------- # this line if for generting wave diff --git a/tests/02_NAO_Gamma/md_msst/INPUT b/tests/02_NAO_Gamma/md_msst/INPUT index 06ed9af48c..ce2fd40b51 100644 --- a/tests/02_NAO_Gamma/md_msst/INPUT +++ b/tests/02_NAO_Gamma/md_msst/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -scf_thr 1E-7 -basis_type lcao -md_nstep 3 +scf_thr 1E-7 +basis_type lcao +md_nstep 3 -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.3 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 -msst_qmass 1 -msst_vel 10 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 +msst_qmass 1 +msst_vel 10 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/md_msst2/INPUT b/tests/02_NAO_Gamma/md_msst2/INPUT index 3634e58364..989ba5f459 100644 --- a/tests/02_NAO_Gamma/md_msst2/INPUT +++ b/tests/02_NAO_Gamma/md_msst2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -gamma_only 1 -basis_type lcao -ks_solver scalapack_gvx +gamma_only 1 +basis_type lcao +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 3 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -md_prec_level 2 -init_vel 1 -msst_qmass 1 -msst_vel 10 +md_nstep 3 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +md_prec_level 2 +init_vel 1 +msst_qmass 1 +msst_vel 10 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT index c8e6970709..02da18f7a6 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 8 -calculation md -basis_type lcao -gamma_only 1 -nspin 2 -out_mat_hs 1 5 +suffix autotest +nbands 8 +calculation md +basis_type lcao +gamma_only 1 +nspin 2 +out_mat_hs 1 5 #Parameters (Accuracy) -ecutwfc 5 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 5 +scf_nmax 50 +scf_thr 1.0e-8 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/INPUT b/tests/02_NAO_Gamma/md_out_hk_syns/INPUT index 6e5e1b8d63..b3ad0c1822 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/INPUT +++ b/tests/02_NAO_Gamma/md_out_hk_syns/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 8 -calculation md -basis_type lcao -gamma_only 1 -out_mat_hs 1 5 +suffix autotest +nbands 8 +calculation md +basis_type lcao +gamma_only 1 +out_mat_hs 1 5 #Parameters (Accuracy) -ecutwfc 5 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 5 +scf_nmax 50 +scf_thr 1.0e-8 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -cal_syns 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +cal_syns 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/relax_bfgs2/INPUT b/tests/02_NAO_Gamma/relax_bfgs2/INPUT index 51fdc4a652..954689e2e8 100644 --- a/tests/02_NAO_Gamma/relax_bfgs2/INPUT +++ b/tests/02_NAO_Gamma/relax_bfgs2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 +gamma_only 1 -relax_new 0 +relax_new 0 diff --git a/tests/02_NAO_Gamma/relax_cell/INPUT b/tests/02_NAO_Gamma/relax_cell/INPUT index 6723e2938b..1c81cd709b 100644 --- a/tests/02_NAO_Gamma/relax_cell/INPUT +++ b/tests/02_NAO_Gamma/relax_cell/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type lcao +basis_type lcao -cal_stress 1 -stress_thr 0.5 -cal_force 1 -force_thr_ev 0.02 +cal_stress 1 +stress_thr 0.5 +cal_force 1 +force_thr_ev 0.02 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 -gamma_only 1 +gamma_only 1 -relax_method cg -relax_new 1 -relax_nmax 2 -relax_scale_force 0.4 +relax_method cg +relax_new 1 +relax_nmax 2 +relax_scale_force 0.4 diff --git a/tests/02_NAO_Gamma/relax_old_cg/INPUT b/tests/02_NAO_Gamma/relax_old_cg/INPUT index 763134f442..7e07585cef 100644 --- a/tests/02_NAO_Gamma/relax_old_cg/INPUT +++ b/tests/02_NAO_Gamma/relax_old_cg/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method cg -cal_stress 1 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method cg +cal_stress 1 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 +gamma_only 1 -relax_new 0 +relax_new 0 diff --git a/tests/02_NAO_Gamma/relax_out_hk/INPUT b/tests/02_NAO_Gamma/relax_out_hk/INPUT index da544c88e8..2010cbaf9a 100644 --- a/tests/02_NAO_Gamma/relax_out_hk/INPUT +++ b/tests/02_NAO_Gamma/relax_out_hk/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 4 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 4 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT index b30391b565..a18590c76e 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -nspin 2 +suffix autotest +calculation relax +nspin 2 -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/scf_FeBiTe/INPUT b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT index a083b1bd28..cfead94422 100644 --- a/tests/02_NAO_Gamma/scf_FeBiTe/INPUT +++ b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT @@ -1,12 +1,12 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -ks_solver genelpa -gamma_only 1 -cal_stress 1 -cal_force 1 -stru_file STRU -basis_type lcao -dft_functional pbe -ecutwfc 10 -scf_nmax 10 +INPUT_PARAMETERS +suffix autotest +calculation scf +ks_solver genelpa +gamma_only 1 +cal_stress 1 +cal_force 1 +stru_file STRU +basis_type lcao +dft_functional pbe +ecutwfc 10 +scf_nmax 10 diff --git a/tests/02_NAO_Gamma/scf_afm/INPUT b/tests/02_NAO_Gamma/scf_afm/INPUT index a5b1fea68f..c6a9a1c04a 100644 --- a/tests/02_NAO_Gamma/scf_afm/INPUT +++ b/tests/02_NAO_Gamma/scf_afm/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -ecutwfc 8 -scf_thr 1.0e-8 -scf_nmax 50 +calculation scf +ecutwfc 8 +scf_thr 1.0e-8 +scf_nmax 50 #out_chg 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_bsse/INPUT b/tests/02_NAO_Gamma/scf_bsse/INPUT index 2b8dfd1238..60b4b35b1e 100644 --- a/tests/02_NAO_Gamma/scf_bsse/INPUT +++ b/tests/02_NAO_Gamma/scf_bsse/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -nbands 6 -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 100 -gamma_only 1 -calculation scf -smearing_method gaussian -smearing_sigma 0.001 -nspin 2 -basis_type lcao -ks_solver scalapack_gvx -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 100 +gamma_only 1 +calculation scf +smearing_method gaussian +smearing_sigma 0.001 +nspin 2 +basis_type lcao +ks_solver scalapack_gvx +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_elenum/INPUT b/tests/02_NAO_Gamma/scf_elenum/INPUT index 6cf005d8fd..060865ca31 100644 --- a/tests/02_NAO_Gamma/scf_elenum/INPUT +++ b/tests/02_NAO_Gamma/scf_elenum/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT index d6f70fd267..58deed7168 100644 --- a/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 -nspin 2 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/scf_fm/INPUT b/tests/02_NAO_Gamma/scf_fm/INPUT index 7a7f0ba03d..77e6c2fdf1 100644 --- a/tests/02_NAO_Gamma/scf_fm/INPUT +++ b/tests/02_NAO_Gamma/scf_fm/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 24 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 24 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 -nspin 2 +nspin 2 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/02_NAO_Gamma/scf_force_stress/INPUT b/tests/02_NAO_Gamma/scf_force_stress/INPUT index 6f55928b53..a64e6c0e72 100644 --- a/tests/02_NAO_Gamma/scf_force_stress/INPUT +++ b/tests/02_NAO_Gamma/scf_force_stress/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_in_wf/INPUT b/tests/02_NAO_Gamma/scf_in_wf/INPUT index 84cf2c77a2..cf2b99f1b6 100644 --- a/tests/02_NAO_Gamma/scf_in_wf/INPUT +++ b/tests/02_NAO_Gamma/scf_in_wf/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation scf -gamma_only 1 -read_file_dir . -init_wfc file +calculation scf +gamma_only 1 +read_file_dir . +init_wfc file diff --git a/tests/02_NAO_Gamma/scf_metagga/INPUT b/tests/02_NAO_Gamma/scf_metagga/INPUT index 5b430a4f71..c80c1dc3bb 100644 --- a/tests/02_NAO_Gamma/scf_metagga/INPUT +++ b/tests/02_NAO_Gamma/scf_metagga/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 +ecutwfc 10 +scf_thr 1e-7 #pseudo_mesh 1 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT index 09f2285402..98259274c6 100644 --- a/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # General paramters -basis_type lcao -nspin 2 -gamma_only 1 -symmetry 1 -nbands 24 -ocp 1 -ocp_set 17*1 7*0 15*1 9*0 +basis_type lcao +nspin 2 +gamma_only 1 +symmetry 1 +nbands 24 +ocp 1 +ocp_set 17*1 7*0 15*1 9*0 # SCF parameters -calculation scf -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +calculation scf +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 # Smearing -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # Charge mixing -mixing_type broyden -mixing_beta 0.4 -mixing_ndim 15 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_ndim 15 +mixing_gg0 1.5 # Directories -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_out_dm/INPUT b/tests/02_NAO_Gamma/scf_out_dm/INPUT index e6dbf13c0e..0a748537cb 100644 --- a/tests/02_NAO_Gamma/scf_out_dm/INPUT +++ b/tests/02_NAO_Gamma/scf_out_dm/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -basis_type lcao -calculation scf -gamma_only 1 +basis_type lcao +calculation scf +gamma_only 1 -out_dmk 1 3 // file name is dm_nao.txt -nbands 4 -latname sc -ecutwfc 25.0 // Rydberg -scf_thr 1e-10 +out_dmk 1 3 // file name is dm_nao.txt +nbands 4 +latname sc +ecutwfc 25.0 // Rydberg +scf_thr 1e-10 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest -stru_file STRU -kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT diff --git a/tests/02_NAO_Gamma/scf_out_hk/INPUT b/tests/02_NAO_Gamma/scf_out_hk/INPUT index e7d07d0fa5..adc8abfd9e 100644 --- a/tests/02_NAO_Gamma/scf_out_hk/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hk/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_hs 1 5 -out_ndigits 5 +out_mat_hs 1 5 +out_ndigits 5 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT index c734031675..9e25eaf0d6 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nspin 2 +suffix autotest +calculation scf +nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_hs 1 2 +out_mat_hs 1 2 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_hxc/INPUT b/tests/02_NAO_Gamma/scf_out_hxc/INPUT index 9b2b7ad051..b53704a5dd 100644 --- a/tests/02_NAO_Gamma/scf_out_hxc/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hxc/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_xc 1 -out_mat_xc2 1 -out_eband_terms 1 +out_mat_xc 1 +out_mat_xc2 1 +out_eband_terms 1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_mul/INPUT b/tests/02_NAO_Gamma/scf_out_mul/INPUT index d75b752da4..f60afa98dd 100644 --- a/tests/02_NAO_Gamma/scf_out_mul/INPUT +++ b/tests/02_NAO_Gamma/scf_out_mul/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation scf -gamma_only 1 -out_mul 1 -cal_force 1 -cal_stress 1 +calculation scf +gamma_only 1 +out_mul 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT index 9d9863394d..5a3240e181 100644 --- a/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT @@ -1,36 +1,34 @@ -INPUT_PARAMETERS -calculation scf -ecutwfc 10 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 -out_mul 1 +INPUT_PARAMETERS +calculation scf +ecutwfc 10 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 +out_mul 1 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #cal_force 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_out_wf/INPUT b/tests/02_NAO_Gamma/scf_out_wf/INPUT index 65c81c589f..57d16a17e2 100644 --- a/tests/02_NAO_Gamma/scf_out_wf/INPUT +++ b/tests/02_NAO_Gamma/scf_out_wf/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 +calculation scf +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 -nbands 4 -latname sc -ecutwfc 25.0 # Rydberg -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 # Rydberg +scf_thr 1e-10 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -stru_file STRU -kpoint_file KPT +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +stru_file STRU +kpoint_file KPT diff --git a/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT index 064f619834..38797b10cc 100644 --- a/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 -nspin 2 +calculation scf +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 +nspin 2 -nbands 4 -latname sc -ecutwfc 25.0 # Rydberg -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 # Rydberg +scf_thr 1e-10 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -stru_file STRU -kpoint_file KPT +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +stru_file STRU +kpoint_file KPT -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 diff --git a/tests/02_NAO_Gamma/scf_solvation/INPUT b/tests/02_NAO_Gamma/scf_solvation/INPUT index 44c8d0f002..d075904e45 100644 --- a/tests/02_NAO_Gamma/scf_solvation/INPUT +++ b/tests/02_NAO_Gamma/scf_solvation/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -gamma_only 1 -nbands 5 -calculation scf -basis_type lcao +gamma_only 1 +nbands 5 +calculation scf +basis_type lcao #Parameters (Accuracy) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_u_spin2/INPUT b/tests/02_NAO_Gamma/scf_u_spin2/INPUT index 70974e59c9..c05b95955d 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_u_spin2/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS -suffix autotest -nbands 28 +INPUT_PARAMETERS +suffix autotest +nbands 28 -calculation scf -ecutwfc 6 -scf_thr 1.0e-7 -scf_nmax 30 -out_chg 0 +calculation scf +ecutwfc 6 +scf_thr 1.0e-7 +scf_nmax 30 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.2 -mixing_gg0 1.0 +mixing_type broyden +mixing_beta 0.2 +mixing_gg0 1.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 2 -hubbard_u 5.0 5.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 2 +hubbard_u 5.0 5.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB From b9ffbf03739a38a7c147db8dac84437148a8b72c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 23:12:21 +0800 Subject: [PATCH 23/25] Format INPUT files in 01_PW: replace tabs with spaces and align parameters --- tests/01_PW/001_PW_UPF100_Al/INPUT | 32 +++++------ tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT | 40 ++++++------- tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT | 48 ++++++++-------- tests/01_PW/004_PW_UPF201_Si/INPUT | 28 ++++----- tests/01_PW/005_PW_UPF201_UPF100/INPUT | 24 ++++---- tests/01_PW/006_PW_UPF201_Eu/INPUT | 30 +++++----- tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT | 52 ++++++++--------- tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT | 42 +++++++------- tests/01_PW/009_PW_UPF201_USPP/INPUT | 40 ++++++------- tests/01_PW/010_PW_0TYPE/INPUT | 24 ++++---- tests/01_PW/011_PW_0ATOM/INPUT | 36 ++++++------ tests/01_PW/012_PW_DJ/INPUT | 26 ++++----- tests/01_PW/013_PW_ONCV_LDA/INPUT | 32 +++++------ tests/01_PW/014_PW_UPF201_BLPS/INPUT | 24 ++++---- tests/01_PW/015_PW_GTH/INPUT | 30 +++++----- tests/01_PW/016_PW_BLPS/INPUT | 34 +++++------ tests/01_PW/017_PW_LPS6/INPUT | 38 ++++++------ tests/01_PW/018_PW_LPS8/INPUT | 36 ++++++------ tests/01_PW/019_PW_Coulomb/INPUT | 30 +++++----- tests/01_PW/020_PW_kspace/INPUT | 34 +++++------ tests/01_PW/021_PW_kspace3/INPUT | 26 ++++----- tests/01_PW/022_PW_CG/INPUT | 32 +++++------ tests/01_PW/023_PW_DA/INPUT | 30 +++++----- tests/01_PW/024_PW_DS/INPUT | 30 +++++----- tests/01_PW/025_PW_DS_sca/INPUT | 34 +++++------ tests/01_PW/026_PW_KPAR/INPUT | 26 ++++----- tests/01_PW/027_PW_PINT_RKS/INPUT | 32 +++++------ tests/01_PW/028_PW_PINT_UKS/INPUT | 40 ++++++------- tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT | 34 +++++------ tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT | 36 ++++++------ tests/01_PW/031_PW_15_CF_CS/INPUT | 46 +++++++-------- tests/01_PW/032_PW_15_CF_CS_bspline/INPUT | 48 ++++++++-------- tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT | 32 +++++------ tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT | 34 +++++------ tests/01_PW/035_PW_15_SO/INPUT | 54 ++++++++--------- tests/01_PW/036_PW_AF/INPUT | 34 +++++------ tests/01_PW/037_PW_FM/INPUT | 36 ++++++------ tests/01_PW/038_PW_NC/INPUT | 46 +++++++-------- tests/01_PW/039_PW_FD_smear/INPUT | 32 +++++------ tests/01_PW/040_PW_FX_smear/INPUT | 29 +++++----- tests/01_PW/041_PW_GA_smear/INPUT | 32 +++++------ tests/01_PW/042_PW_M2_smear/INPUT | 30 +++++----- tests/01_PW/043_PW_MP_smear/INPUT | 30 +++++----- tests/01_PW/044_PW_MV_smear/INPUT | 30 +++++----- tests/01_PW/045_PW_BD_chgmix/INPUT | 31 +++++----- tests/01_PW/046_PW_KK_chgmix/INPUT | 31 +++++----- tests/01_PW/047_PW_PK_chgmix/INPUT | 33 ++++++----- tests/01_PW/048_PW_PL_chgmix/INPUT | 31 +++++----- tests/01_PW/049_PW_PU_chgmix/INPUT | 31 +++++----- tests/01_PW/050_PW_CHG_mismatch/INPUT | 36 ++++++------ tests/01_PW/051_PW_OBOD_MemSaver/INPUT | 38 ++++++------ tests/01_PW/052_PW_OB/INPUT | 42 +++++++------- tests/01_PW/053_PW_OD/INPUT | 40 ++++++------- tests/01_PW/055_PW_OW/INPUT | 28 ++++----- tests/01_PW/056_PW_IW/INPUT | 44 +++++++------- tests/01_PW/057_PW_SO_IW/INPUT | 42 +++++++------- tests/01_PW/058_PW_RE_MB/INPUT | 42 +++++++------- tests/01_PW/059_PW_RE_MB_traj/INPUT | 40 ++++++------- tests/01_PW/060_PW_RE_MG/INPUT | 40 ++++++------- tests/01_PW/061_PW_RE_NEW/INPUT | 44 +++++++------- tests/01_PW/062_PW_RE_PINT_RKS/INPUT | 50 ++++++++-------- tests/01_PW/063_PW_CR/INPUT | 42 +++++++------- tests/01_PW/064_PW_CR_fix_a/INPUT | 42 +++++++------- tests/01_PW/065_PW_CR_fix_ab/INPUT | 42 +++++++------- tests/01_PW/066_PW_CR_fix_abc/INPUT | 40 ++++++------- tests/01_PW/067_PW_CR_fix_ac/INPUT | 42 +++++++------- tests/01_PW/068_PW_CR_fix_b/INPUT | 42 +++++++------- tests/01_PW/069_PW_CR_fix_bc/INPUT | 42 +++++++------- tests/01_PW/070_PW_CR_fix_c/INPUT | 42 +++++++------- tests/01_PW/071_PW_CR_move/INPUT | 36 ++++++------ tests/01_PW/073_PW_SY/INPUT | 29 +++++----- tests/01_PW/074_PW_SY_LiRH/INPUT | 58 +++++++++---------- tests/01_PW/075_PW_CHG_BINARY/INPUT | 46 +++++++-------- tests/01_PW/076_PW_elec_add/INPUT | 38 ++++++------ tests/01_PW/077_PW_elec_minus/INPUT | 38 ++++++------ tests/01_PW/078_PW_S2_elec_add/INPUT | 42 +++++++------- tests/01_PW/079_PW_S2_elec_minus/INPUT | 38 ++++++------ tests/01_PW/080_PW_dipole/INPUT | 44 +++++++------- tests/01_PW/081_PW_efield/INPUT | 40 ++++++------- tests/01_PW/082_PW_gatefield/INPUT | 50 ++++++++-------- tests/01_PW/083_PW_sol_H2/INPUT | 30 +++++----- tests/01_PW/084_PW_sol_H2O/INPUT | 32 +++++------ tests/01_PW/085_PW_get_pchg/INPUT | 26 ++++----- tests/01_PW/086_PW_get_wf/INPUT | 28 ++++----- tests/01_PW/087_PW_get_pchg_kpar/INPUT | 28 ++++----- tests/01_PW/088_PW_get_pchg_sepk/INPUT | 30 +++++----- tests/01_PW/089_PW_get_wf_kpar/INPUT | 28 ++++----- tests/01_PW/090_PW_VWR/INPUT | 29 +++++----- tests/01_PW/091_PW_CR_VDW3/INPUT | 48 ++++++++-------- tests/01_PW/092_PW_MSST/INPUT | 52 ++++++++--------- tests/01_PW/093_PW_MSST2/INPUT | 52 ++++++++--------- tests/01_PW/094_PW_NPT/INPUT | 56 +++++++++--------- tests/01_PW/095_PW_NVT/INPUT | 50 ++++++++-------- tests/01_PW/096_PW_PBE0/INPUT | 36 ++++++------ tests/01_PW/096_PW_PBE0_AFM/INPUT | 44 +++++++------- tests/01_PW/096_PW_PBE0_FM/INPUT | 44 +++++++------- tests/01_PW/098_PW_15_SO_avg/INPUT | 46 +++++++-------- tests/01_PW/099_PW_DJ_SO/INPUT | 64 ++++++++++----------- tests/01_PW/100_PW_W90/INPUT | 36 ++++++------ tests/01_PW/101_PW_MD_1O/INPUT | 46 +++++++-------- tests/01_PW/102_PW_MD_2O/INPUT | 44 +++++++------- tests/01_PW/201_PW_UPF201_Ce_f/INPUT | 34 +++++------ tests/01_PW/202_PW_ONCV_Libxc/INPUT | 38 ++++++------ tests/01_PW/204_PW_SY/INPUT | 36 ++++++------ tests/01_PW/205_PW_SCAN/INPUT | 36 ++++++------ tests/01_PW/206_PW_SCAN_S2/INPUT | 34 +++++------ tests/01_PW/207_PW_skip/INPUT | 44 +++++++------- tests/01_PW/208_PW_CG_float/INPUT | 34 +++++------ tests/01_PW/209_PW_DFTHALF/INPUT | 36 ++++++------ tests/01_PW/801_PW_LT_sc/INPUT | 28 ++++----- tests/01_PW/802_PW_LT_fcc/INPUT | 26 ++++----- tests/01_PW/803_PW_LT_bcc/INPUT | 26 ++++----- tests/01_PW/804_PW_LT_hex/INPUT | 28 ++++----- tests/01_PW/805_PW_LT_trigonal/INPUT | 28 ++++----- tests/01_PW/806_PW_LT_st/INPUT | 28 ++++----- tests/01_PW/807_PW_LT_bct/INPUT | 28 ++++----- tests/01_PW/808_PW_LT_so/INPUT | 26 ++++----- tests/01_PW/809_PW_LT_baco/INPUT | 28 ++++----- tests/01_PW/810_PW_LT_fco/INPUT | 26 ++++----- tests/01_PW/811_PW_LT_bco/INPUT | 28 ++++----- tests/01_PW/812_PW_LT_sm/INPUT | 26 ++++----- tests/01_PW/813_PW_LT_bacm/INPUT | 26 ++++----- tests/01_PW/814_PW_LT_triclinic/INPUT | 26 ++++----- tests/01_PW/BUG_PW_AF_wfcinit/INPUT | 38 ++++++------ tests/01_PW/BUG_PW_BPCG/INPUT | 48 ++++++++-------- tests/01_PW/BUG_PW_BPCG_BP/INPUT | 50 ++++++++-------- tests/01_PW/nscf_out_pot/INPUT | 32 +++++------ tests/01_PW/scf_out_chg_tau/INPUT | 39 ++++++------- tests/01_PW/scf_out_elf/INPUT | 32 +++++------ tests/01_PW/scf_out_ldos/INPUT | 34 +++++------ 130 files changed, 2366 insertions(+), 2375 deletions(-) diff --git a/tests/01_PW/001_PW_UPF100_Al/INPUT b/tests/01_PW/001_PW_UPF100_Al/INPUT index fdc06be5f3..104dab8a9c 100644 --- a/tests/01_PW/001_PW_UPF100_Al/INPUT +++ b/tests/01_PW/001_PW_UPF100_Al/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw -latname fcc +basis_type pw +latname fcc #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -diago_smooth_ethr 1 -use_k_continuity 1 +mixing_type broyden +mixing_beta 0.7 +diago_smooth_ethr 1 +use_k_continuity 1 diff --git a/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT index e38a7a16d9..2dff5725e4 100644 --- a/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT +++ b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random -symmetry 0 -latname bcc -nspin 1 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +init_wfc random +symmetry 0 +latname bcc +nspin 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT b/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT index 8efca681c2..0b9701bee2 100644 --- a/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT +++ b/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -latname bcc -nspin 2 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 8 -ecutrho 35 -scf_thr 1e-9 -scf_nmax 50 +ecutwfc 8 +ecutrho 35 +scf_thr 1e-9 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 1.0 -mixing_gg0_mag 1.0 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/004_PW_UPF201_Si/INPUT b/tests/01_PW/004_PW_UPF201_Si/INPUT index a2944455c4..1d1a3bccfc 100644 --- a/tests/01_PW/004_PW_UPF201_Si/INPUT +++ b/tests/01_PW/004_PW_UPF201_Si/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/005_PW_UPF201_UPF100/INPUT b/tests/01_PW/005_PW_UPF201_UPF100/INPUT index e53d3ae6d8..4d539ffbd6 100644 --- a/tests/01_PW/005_PW_UPF201_UPF100/INPUT +++ b/tests/01_PW/005_PW_UPF201_UPF100/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/006_PW_UPF201_Eu/INPUT b/tests/01_PW/006_PW_UPF201_Eu/INPUT index edaf05df0e..f2ba550f07 100644 --- a/tests/01_PW/006_PW_UPF201_Eu/INPUT +++ b/tests/01_PW/006_PW_UPF201_Eu/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -ntype 1 -nspin 1 -pseudo_dir ../../PP_ORB -symmetry 1 -nbands 10 +INPUT_PARAMETERS +suffix autotest +calculation scf +ntype 1 +nspin 1 +pseudo_dir ../../PP_ORB +symmetry 1 +nbands 10 -ecutwfc 20 -scf_thr 1.0e-7 // about iteration +ecutwfc 20 +scf_thr 1.0e-7 // about iteration -basis_type pw -smearing_method gauss -smearing_sigma 0.002 +basis_type pw +smearing_method gauss +smearing_sigma 0.002 -mixing_type broyden // about charge mixing -mixing_beta 0.7 +mixing_type broyden // about charge mixing +mixing_beta 0.7 diff --git a/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT b/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT index f0a3784a14..181e7feff6 100644 --- a/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT +++ b/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 10 -symmetry 0 -latname bcc -nspin 2 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +nbands 10 +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 8 -ecutrho 60 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 8 +ecutrho 60 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 1.0 -mixing_gg0_mag 1.0 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -kpar 3 +kpar 3 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT b/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT index 9309183bbe..3a0f52fce1 100644 --- a/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT +++ b/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 12 -symmetry 1 -latname fcc -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +calculation scf +nbands 12 +symmetry 1 +latname fcc +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 5 -ecutrho 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +ecutrho 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/009_PW_UPF201_USPP/INPUT b/tests/01_PW/009_PW_UPF201_USPP/INPUT index 26cfb32602..d842a8f967 100644 --- a/tests/01_PW/009_PW_UPF201_USPP/INPUT +++ b/tests/01_PW/009_PW_UPF201_USPP/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +calculation scf +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 20 -ecutrho 160 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +ecutrho 160 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.002 +smearing_method gaussian +smearing_sigma 0.002 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/010_PW_0TYPE/INPUT b/tests/01_PW/010_PW_0TYPE/INPUT index 6fe76d0d5e..93ce764af4 100644 --- a/tests/01_PW/010_PW_0TYPE/INPUT +++ b/tests/01_PW/010_PW_0TYPE/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +suffix autotest +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/011_PW_0ATOM/INPUT b/tests/01_PW/011_PW_0ATOM/INPUT index 03dd625920..aea0ea9b21 100644 --- a/tests/01_PW/011_PW_0ATOM/INPUT +++ b/tests/01_PW/011_PW_0ATOM/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB/ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0002 +smearing_method gauss +smearing_sigma 0.0002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +mixing_type broyden +mixing_beta 0.7 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/012_PW_DJ/INPUT b/tests/01_PW/012_PW_DJ/INPUT index 811219eaf7..0316990439 100644 --- a/tests/01_PW/012_PW_DJ/INPUT +++ b/tests/01_PW/012_PW_DJ/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -nbands 8 -calculation scf -ecutwfc 20 -scf_nmax 20 +nbands 8 +calculation scf +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 1 +basis_type pw +relax_nmax 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/013_PW_ONCV_LDA/INPUT b/tests/01_PW/013_PW_ONCV_LDA/INPUT index 5d23e29076..b2e963bbee 100644 --- a/tests/01_PW/013_PW_ONCV_LDA/INPUT +++ b/tests/01_PW/013_PW_ONCV_LDA/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional pz +dft_functional pz diff --git a/tests/01_PW/014_PW_UPF201_BLPS/INPUT b/tests/01_PW/014_PW_UPF201_BLPS/INPUT index 0285abdba5..4d539ffbd6 100644 --- a/tests/01_PW/014_PW_UPF201_BLPS/INPUT +++ b/tests/01_PW/014_PW_UPF201_BLPS/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/015_PW_GTH/INPUT b/tests/01_PW/015_PW_GTH/INPUT index 376e57192b..be4706f714 100644 --- a/tests/01_PW/015_PW_GTH/INPUT +++ b/tests/01_PW/015_PW_GTH/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation scf +calculation scf #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw +basis_type pw -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 -pseudo_dir ../../PP_ORB +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 +pseudo_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/016_PW_BLPS/INPUT b/tests/01_PW/016_PW_BLPS/INPUT index 19c2f8c7d7..6c58e463e5 100644 --- a/tests/01_PW/016_PW_BLPS/INPUT +++ b/tests/01_PW/016_PW_BLPS/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -pseudo_rcut 16 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/017_PW_LPS6/INPUT b/tests/01_PW/017_PW_LPS6/INPUT index 91483101d4..19a6871cef 100644 --- a/tests/01_PW/017_PW_LPS6/INPUT +++ b/tests/01_PW/017_PW_LPS6/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 13 -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -out_element_info 1 +nbands 13 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +out_element_info 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -dft_functional pbe +smearing_method gauss +smearing_sigma 0.002 +dft_functional pbe #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/018_PW_LPS8/INPUT b/tests/01_PW/018_PW_LPS8/INPUT index 62e81c6abc..4b3be8ef71 100644 --- a/tests/01_PW/018_PW_LPS8/INPUT +++ b/tests/01_PW/018_PW_LPS8/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 3 -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -out_element_info 1 +nbands 3 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +out_element_info 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -dft_functional pbe +smearing_method gauss +smearing_sigma 0.002 +dft_functional pbe #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/019_PW_Coulomb/INPUT b/tests/01_PW/019_PW_Coulomb/INPUT index 73a8b785d0..717a9824e8 100644 --- a/tests/01_PW/019_PW_Coulomb/INPUT +++ b/tests/01_PW/019_PW_Coulomb/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -cal_stress 1 -cal_force 1 +suffix autotest +calculation scf +cal_stress 1 +cal_force 1 -nbands 4 -pseudo_dir ../../PP_ORB -pw_seed 1 +nbands 4 +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 40 -scf_thr 1e-9 +ecutwfc 40 +scf_thr 1e-9 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.1 +smearing_method fd +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/020_PW_kspace/INPUT b/tests/01_PW/020_PW_kspace/INPUT index fea245ffbb..b1cd5583f0 100644 --- a/tests/01_PW/020_PW_kspace/INPUT +++ b/tests/01_PW/020_PW_kspace/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -init_wfc random +INPUT_PARAMETERS +suffix autotest +calculation scf +init_wfc random -symmetry 1 -ecutwfc 20 -scf_thr 1e-07 -scf_nmax 100 -basis_type pw -latname bco +symmetry 1 +ecutwfc 20 +scf_thr 1e-07 +scf_nmax 100 +basis_type pw +latname bco -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -smearing_method gaussian -smearing_sigma 0.020000 +smearing_method gaussian +smearing_sigma 0.020000 -kspacing 0.6 -pseudo_dir ../../PP_ORB -pw_seed 1 +kspacing 0.6 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/021_PW_kspace3/INPUT b/tests/01_PW/021_PW_kspace3/INPUT index fd6882a33c..892a68ed17 100644 --- a/tests/01_PW/021_PW_kspace3/INPUT +++ b/tests/01_PW/021_PW_kspace3/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -init_wfc random +INPUT_PARAMETERS +suffix autotest +calculation scf +init_wfc random -symmetry 1 -ecutwfc 5 -scf_thr 1e-08 -scf_nmax 100 -basis_type pw +symmetry 1 +ecutwfc 5 +scf_thr 1e-08 +scf_nmax 100 +basis_type pw -smearing_method gaussian -smearing_sigma 0.020000 +smearing_method gaussian +smearing_sigma 0.020000 -kspacing 0.5 1.0 1.0 -pseudo_dir ../../PP_ORB +kspacing 0.5 1.0 1.0 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/022_PW_CG/INPUT b/tests/01_PW/022_PW_CG/INPUT index f57759e41a..fd7652a8df 100644 --- a/tests/01_PW/022_PW_CG/INPUT +++ b/tests/01_PW/022_PW_CG/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver cg -device cpu +ks_solver cg +device cpu diff --git a/tests/01_PW/023_PW_DA/INPUT b/tests/01_PW/023_PW_DA/INPUT index a3befe3b9f..e1daa91201 100644 --- a/tests/01_PW/023_PW_DA/INPUT +++ b/tests/01_PW/023_PW_DA/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav +ks_solver dav diff --git a/tests/01_PW/024_PW_DS/INPUT b/tests/01_PW/024_PW_DS/INPUT index 18f7dc5714..a6685e8970 100644 --- a/tests/01_PW/024_PW_DS/INPUT +++ b/tests/01_PW/024_PW_DS/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav_subspace +ks_solver dav_subspace diff --git a/tests/01_PW/025_PW_DS_sca/INPUT b/tests/01_PW/025_PW_DS_sca/INPUT index b060c92bdd..e7995370ce 100644 --- a/tests/01_PW/025_PW_DS_sca/INPUT +++ b/tests/01_PW/025_PW_DS_sca/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav_subspace -diag_subspace 2 -nb2d 4 +ks_solver dav_subspace +diag_subspace 2 +nb2d 4 diff --git a/tests/01_PW/026_PW_KPAR/INPUT b/tests/01_PW/026_PW_KPAR/INPUT index 05e13045f6..f4f0ae271a 100644 --- a/tests/01_PW/026_PW_KPAR/INPUT +++ b/tests/01_PW/026_PW_KPAR/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -kpar 2 +kpar 2 diff --git a/tests/01_PW/027_PW_PINT_RKS/INPUT b/tests/01_PW/027_PW_PINT_RKS/INPUT index 2288ccdbdd..9f6289afa2 100644 --- a/tests/01_PW/027_PW_PINT_RKS/INPUT +++ b/tests/01_PW/027_PW_PINT_RKS/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 -nbands 16 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 +nbands 16 #Parameters (Accuracy) -ecutwfc 50 -scf_nmax 20 +ecutwfc 50 +scf_nmax 20 -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 -init_wfc nao +init_wfc nao -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 -calculation relax -relax_nmax 50 -force_thr_ev 1.0e-3 +calculation relax +relax_nmax 50 +force_thr_ev 1.0e-3 diff --git a/tests/01_PW/028_PW_PINT_UKS/INPUT b/tests/01_PW/028_PW_PINT_UKS/INPUT index 5bbee35ce6..ed8277f05c 100644 --- a/tests/01_PW/028_PW_PINT_UKS/INPUT +++ b/tests/01_PW/028_PW_PINT_UKS/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -calculation scf -ecutwfc 5 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 5 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 -ks_solver cg -basis_type pw -gamma_only 1 -nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 +ks_solver cg +basis_type pw +gamma_only 1 +nspin 2 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 -init_wfc nao +init_wfc nao diff --git a/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT b/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT index 9c648e45dc..999a526296 100644 --- a/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT +++ b/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT b/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT index 4a1cb22210..df97336d89 100644 --- a/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT +++ b/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -nspin 2 +nbands 6 +symmetry 1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/031_PW_15_CF_CS/INPUT b/tests/01_PW/031_PW_15_CF_CS/INPUT index e9e1674629..470e9aa737 100644 --- a/tests/01_PW/031_PW_15_CF_CS/INPUT +++ b/tests/01_PW/031_PW_15_CF_CS/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +suffix autotest +pseudo_dir ../../PP_ORB +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT b/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT index 9e2c7f5b95..fed06e3cb2 100644 --- a/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT +++ b/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 -nbspline 20 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 +nbspline 20 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT b/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT index cfed35bc54..0275db7bb0 100644 --- a/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT +++ b/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT b/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT index 3da3a89c0f..0a8c37dd6c 100644 --- a/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT +++ b/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -nspin 2 +nbands 6 +symmetry 1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/035_PW_15_SO/INPUT b/tests/01_PW/035_PW_15_SO/INPUT index 39c2798e90..f3f6b2c889 100644 --- a/tests/01_PW/035_PW_15_SO/INPUT +++ b/tests/01_PW/035_PW_15_SO/INPUT @@ -1,46 +1,46 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random #nbands 40 -gamma_only 0 +gamma_only 0 -calculation scf +calculation scf #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg # out_chg 1 #out_band 1 #init_chg file -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #noncolin 1 -lspinorb 1 +lspinorb 1 -basis_type pw -ks_solver dav_subspace +basis_type pw +ks_solver dav_subspace diago_smooth_ethr true -pw_diag_ndim 2 -chg_extrap second-order -pw_diag_thr 0.00001 +pw_diag_ndim 2 +chg_extrap second-order +pw_diag_thr 0.00001 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/036_PW_AF/INPUT b/tests/01_PW/036_PW_AF/INPUT index f22bf6f7ff..3d52d764e8 100644 --- a/tests/01_PW/036_PW_AF/INPUT +++ b/tests/01_PW/036_PW_AF/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -init_wfc random +init_wfc random #nbands 40 -calculation scf -nspin 2 -ecutwfc 15 +calculation scf +nspin 2 +ecutwfc 15 scf_thr 1.0e-10 -scf_nmax 50 -out_chg 0 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -mixing_type broyden -mixing_beta 0.2 +mixing_type broyden +mixing_beta 0.2 -ks_solver cg -basis_type pw -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +ks_solver cg +basis_type pw +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/01_PW/037_PW_FM/INPUT b/tests/01_PW/037_PW_FM/INPUT index 717202f9e4..90eb264db5 100644 --- a/tests/01_PW/037_PW_FM/INPUT +++ b/tests/01_PW/037_PW_FM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -init_wfc random +init_wfc random #nbands 40 -calculation scf -nspin 2 -ecutwfc 15 +calculation scf +nspin 2 +ecutwfc 15 scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -mixing_type broyden -mixing_beta 0.2 +mixing_type broyden +mixing_beta 0.2 -ks_solver cg -basis_type pw -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +ks_solver cg +basis_type pw +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/038_PW_NC/INPUT b/tests/01_PW/038_PW_NC/INPUT index 6f890fa534..fdf932781f 100644 --- a/tests/01_PW/038_PW_NC/INPUT +++ b/tests/01_PW/038_PW_NC/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -init_wfc random +init_wfc random # pw scf non-collinear calculations -basis_type pw -calculation scf -noncolin 1 -symmetry 0 -cal_force 1 -cal_stress 1 +basis_type pw +calculation scf +noncolin 1 +symmetry 0 +cal_force 1 +cal_stress 1 # plane wave and scf -ecutwfc 20 -pw_seed 1 -scf_thr 1.0e-7 -scf_nmax 50 -out_chg 0 +ecutwfc 20 +pw_seed 1 +scf_thr 1.0e-7 +scf_nmax 50 +out_chg 0 # smearing method -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 # charge mixing method -mixing_type broyden -mixing_beta 0.2 -mixing_ndim 10 +mixing_type broyden +mixing_beta 0.2 +mixing_ndim 10 # diagonalizaiton -ks_solver dav_subspace +ks_solver dav_subspace diago_smooth_ethr true -pw_diag_ndim 2 +pw_diag_ndim 2 # directories -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest diff --git a/tests/01_PW/039_PW_FD_smear/INPUT b/tests/01_PW/039_PW_FD_smear/INPUT index c8aea10376..31337aed87 100644 --- a/tests/01_PW/039_PW_FD_smear/INPUT +++ b/tests/01_PW/039_PW_FD_smear/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 35 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 35 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.002 +smearing_method fd +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.6 -mixing_gg0 2 +mixing_type broyden +mixing_beta 0.6 +mixing_gg0 2 diff --git a/tests/01_PW/040_PW_FX_smear/INPUT b/tests/01_PW/040_PW_FX_smear/INPUT index c1d26953b8..dbb738bf2e 100644 --- a/tests/01_PW/040_PW_FX_smear/INPUT +++ b/tests/01_PW/040_PW_FX_smear/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed -smearing_sigma 0.002 +smearing_method fixed +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/041_PW_GA_smear/INPUT b/tests/01_PW/041_PW_GA_smear/INPUT index d094d6e3c7..3d3237a7d9 100644 --- a/tests/01_PW/041_PW_GA_smear/INPUT +++ b/tests/01_PW/041_PW_GA_smear/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 30 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 30 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.3 +mixing_gg0 1.5 diff --git a/tests/01_PW/042_PW_M2_smear/INPUT b/tests/01_PW/042_PW_M2_smear/INPUT index b99655a898..49d336afaa 100644 --- a/tests/01_PW/042_PW_M2_smear/INPUT +++ b/tests/01_PW/042_PW_M2_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp2 -smearing_sigma 0.002 +smearing_method mp2 +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/043_PW_MP_smear/INPUT b/tests/01_PW/043_PW_MP_smear/INPUT index 9a9d51a91f..862a4ad7f2 100644 --- a/tests/01_PW/043_PW_MP_smear/INPUT +++ b/tests/01_PW/043_PW_MP_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp -smearing_sigma 0.002 +smearing_method mp +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 diff --git a/tests/01_PW/044_PW_MV_smear/INPUT b/tests/01_PW/044_PW_MV_smear/INPUT index bfa97ba7ff..0602a022f5 100644 --- a/tests/01_PW/044_PW_MV_smear/INPUT +++ b/tests/01_PW/044_PW_MV_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mv -smearing_sigma 0.002 +smearing_method mv +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 diff --git a/tests/01_PW/045_PW_BD_chgmix/INPUT b/tests/01_PW/045_PW_BD_chgmix/INPUT index 90bdb4be31..ff55920458 100644 --- a/tests/01_PW/045_PW_BD_chgmix/INPUT +++ b/tests/01_PW/045_PW_BD_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/046_PW_KK_chgmix/INPUT b/tests/01_PW/046_PW_KK_chgmix/INPUT index fddb9df523..9e89021b04 100644 --- a/tests/01_PW/046_PW_KK_chgmix/INPUT +++ b/tests/01_PW/046_PW_KK_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/047_PW_PK_chgmix/INPUT b/tests/01_PW/047_PW_PK_chgmix/INPUT index dc5aa05437..c3f43dcec2 100644 --- a/tests/01_PW/047_PW_PK_chgmix/INPUT +++ b/tests/01_PW/047_PW_PK_chgmix/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/048_PW_PL_chgmix/INPUT b/tests/01_PW/048_PW_PL_chgmix/INPUT index fddb9df523..9e89021b04 100644 --- a/tests/01_PW/048_PW_PL_chgmix/INPUT +++ b/tests/01_PW/048_PW_PL_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/049_PW_PU_chgmix/INPUT b/tests/01_PW/049_PW_PU_chgmix/INPUT index d644b81e82..bfb95f8a62 100644 --- a/tests/01_PW/049_PW_PU_chgmix/INPUT +++ b/tests/01_PW/049_PW_PU_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - +mixing_type pulay +mixing_beta 0.7 diff --git a/tests/01_PW/050_PW_CHG_mismatch/INPUT b/tests/01_PW/050_PW_CHG_mismatch/INPUT index b8b13f7e51..493e211691 100644 --- a/tests/01_PW/050_PW_CHG_mismatch/INPUT +++ b/tests/01_PW/050_PW_CHG_mismatch/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nspin 2 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB -init_chg file -read_file_dir ./ +init_chg file +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 40 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/051_PW_OBOD_MemSaver/INPUT b/tests/01_PW/051_PW_OBOD_MemSaver/INPUT index 6588402957..ff75622d33 100644 --- a/tests/01_PW/051_PW_OBOD_MemSaver/INPUT +++ b/tests/01_PW/051_PW_OBOD_MemSaver/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -out_band 1 -out_dos 1 +init_chg file +out_band 1 +out_dos 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -mem_saver 1 +mem_saver 1 diff --git a/tests/01_PW/052_PW_OB/INPUT b/tests/01_PW/052_PW_OB/INPUT index d42e2e194c..830c99509f 100644 --- a/tests/01_PW/052_PW_OB/INPUT +++ b/tests/01_PW/052_PW_OB/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ -kpar 2 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -init_wfc random -out_band 1 -pw_diag_thr 0.00001 +init_chg file +init_wfc random +out_band 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/053_PW_OD/INPUT b/tests/01_PW/053_PW_OD/INPUT index 7fd6b6bada..af164a1f41 100644 --- a/tests/01_PW/053_PW_OD/INPUT +++ b/tests/01_PW/053_PW_OD/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -out_dos 1 -pw_diag_thr 0.00001 +init_chg file +out_dos 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 #dos_emin_ev -15 #minimal range for dos #dos_emax_ev 15 #maximal range for dos -dos_edelta_ev 0.01 #delta energy for dos +dos_edelta_ev 0.01 #delta energy for dos #dos_scale 0.01 #scale dos range by -dos_sigma 0.05 #gauss b coefficeinet(default=0.07) +dos_sigma 0.05 #gauss b coefficeinet(default=0.07) diff --git a/tests/01_PW/055_PW_OW/INPUT b/tests/01_PW/055_PW_OW/INPUT index 8bc826697e..62a57372e3 100644 --- a/tests/01_PW/055_PW_OW/INPUT +++ b/tests/01_PW/055_PW_OW/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS -basis_type pw -nspin 2 -calculation scf -init_wfc random -out_wfc_pw 1 +INPUT_PARAMETERS +basis_type pw +nspin 2 +calculation scf +init_wfc random +out_wfc_pw 1 -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 -pseudo_dir ../../PP_ORB -suffix autotest +pseudo_dir ../../PP_ORB +suffix autotest -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/056_PW_IW/INPUT b/tests/01_PW/056_PW_IW/INPUT index 5efaf27905..721860f123 100644 --- a/tests/01_PW/056_PW_IW/INPUT +++ b/tests/01_PW/056_PW_IW/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 8 -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +nbands 8 +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 4 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 4 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -init_chg file -init_wfc file -read_file_dir . +init_chg file +init_wfc file +read_file_dir . diff --git a/tests/01_PW/057_PW_SO_IW/INPUT b/tests/01_PW/057_PW_SO_IW/INPUT index b309fafe56..d7ae118473 100644 --- a/tests/01_PW/057_PW_SO_IW/INPUT +++ b/tests/01_PW/057_PW_SO_IW/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # general commands -calculation scf +calculation scf #noncolin 1 -lspinorb 1 -gamma_only 0 -symmetry 0 +lspinorb 1 +gamma_only 0 +symmetry 0 # directories to read wave functions -suffix autotest -pseudo_dir ../../PP_ORB -read_file_dir ./ +suffix autotest +pseudo_dir ../../PP_ORB +read_file_dir ./ #out_wfc_pw 2 -init_chg wfc -init_wfc file +init_chg wfc +init_wfc file # plane wave basis and scf -basis_type pw -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 2 -ks_solver dav -pw_diag_thr 0.00001 +basis_type pw +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 2 +ks_solver dav +pw_diag_thr 0.00001 # charge mixing -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 # smearing method -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 diff --git a/tests/01_PW/058_PW_RE_MB/INPUT b/tests/01_PW/058_PW_RE_MB/INPUT index 34d5a25637..d87a89fad8 100644 --- a/tests/01_PW/058_PW_RE_MB/INPUT +++ b/tests/01_PW/058_PW_RE_MB/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # Directories -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random # Relaxation Method -calculation relax -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 -relax_new 0 +calculation relax +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 +relax_new 0 # Self-Consistent Field -basis_type pw -nbands 8 -symmetry 1 -pw_seed 1 -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +basis_type pw +nbands 8 +symmetry 1 +pw_seed 1 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 # Smearing Method -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # Charge Mixing Method -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 diff --git a/tests/01_PW/059_PW_RE_MB_traj/INPUT b/tests/01_PW/059_PW_RE_MB_traj/INPUT index c25e3e4715..bce3f364dd 100644 --- a/tests/01_PW/059_PW_RE_MB_traj/INPUT +++ b/tests/01_PW/059_PW_RE_MB_traj/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -init_wfc random +suffix autotest +calculation relax +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs #Parameters (4.Basis) -basis_type pw +basis_type pw #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -relax_new 0 +relax_new 0 diff --git a/tests/01_PW/060_PW_RE_MG/INPUT b/tests/01_PW/060_PW_RE_MG/INPUT index 7e6f95d0eb..076f6861fa 100644 --- a/tests/01_PW/060_PW_RE_MG/INPUT +++ b/tests/01_PW/060_PW_RE_MG/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -init_wfc random +suffix autotest +calculation relax +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 -cal_force 1 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 +cal_force 1 #Parameters (3.Relaxation) -relax_nmax 2 -force_thr_ev 0.01 -relax_method cg +relax_nmax 2 +force_thr_ev 0.01 +relax_method cg #Parameters (4.Basis) -basis_type pw +basis_type pw #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -relax_new 0 +relax_new 0 diff --git a/tests/01_PW/061_PW_RE_NEW/INPUT b/tests/01_PW/061_PW_RE_NEW/INPUT index 2df46559a2..fdac7337ce 100644 --- a/tests/01_PW/061_PW_RE_NEW/INPUT +++ b/tests/01_PW/061_PW_RE_NEW/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # Relaxation -calculation cell-relax -relax_nmax 100 -cal_force 1 -cal_stress 1 -force_thr_ev 0.01 -stress_thr 1 -chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA -out_stru 1 -out_level ie +calculation cell-relax +relax_nmax 100 +cal_force 1 +cal_stress 1 +force_thr_ev 0.01 +stress_thr 1 +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +out_stru 1 +out_level ie # SCF -basis_type pw -ecutwfc 20 -ks_solver cg -pseudo_rcut 10.0 -pseudo_mesh 1 -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_thr 1e-08 +basis_type pw +ecutwfc 20 +ks_solver cg +pseudo_rcut 10.0 +pseudo_mesh 1 +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_thr 1e-08 # Directories -suffix autotest -pseudo_dir ../../../tests/PP_ORB +suffix autotest +pseudo_dir ../../../tests/PP_ORB diff --git a/tests/01_PW/062_PW_RE_PINT_RKS/INPUT b/tests/01_PW/062_PW_RE_PINT_RKS/INPUT index 6c12e8f444..bdb554efb5 100644 --- a/tests/01_PW/062_PW_RE_PINT_RKS/INPUT +++ b/tests/01_PW/062_PW_RE_PINT_RKS/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation cell-relax -suffix autotest -relax_nmax 100 -force_thr_ev 0.01 -stress_thr 1 -out_level ie -pseudo_rcut 10.0 -pseudo_mesh 1 -ecutwfc 20 -basis_type pw -ks_solver cg -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_thr 1e-08 -cal_force 1 -cal_stress 1 -out_stru 1 -chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 -init_wfc nao +INPUT_PARAMETERS +calculation cell-relax +suffix autotest +relax_nmax 100 +force_thr_ev 0.01 +stress_thr 1 +out_level ie +pseudo_rcut 10.0 +pseudo_mesh 1 +ecutwfc 20 +basis_type pw +ks_solver cg +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_thr 1e-08 +cal_force 1 +cal_stress 1 +out_stru 1 +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 +init_wfc nao diff --git a/tests/01_PW/063_PW_CR/INPUT b/tests/01_PW/063_PW_CR/INPUT index 2331cca078..35b2fee08c 100644 --- a/tests/01_PW/063_PW_CR/INPUT +++ b/tests/01_PW/063_PW_CR/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random -pseudo_dir ../../PP_ORB -calculation cell-relax -basis_type pw -nspin 2 -nbands 8 +suffix autotest +init_wfc random +pseudo_dir ../../PP_ORB +calculation cell-relax +basis_type pw +nspin 2 +nbands 8 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 -kpar 2 +ecutwfc 20 +scf_nmax 20 +kpar 2 -relax_method cg -relax_nmax 2 -relax_new 0 +relax_method cg +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 0.1 -cal_force 1 -force_thr_ev 0.001 +cal_stress 1 +stress_thr 0.1 +cal_force 1 +force_thr_ev 0.001 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/064_PW_CR_fix_a/INPUT b/tests/01_PW/064_PW_CR_fix_a/INPUT index d03c4429d6..ec4e4cb5f6 100644 --- a/tests/01_PW/064_PW_CR_fix_a/INPUT +++ b/tests/01_PW/064_PW_CR_fix_a/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random +pw_seed 1 -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes a +fixed_axes a diff --git a/tests/01_PW/065_PW_CR_fix_ab/INPUT b/tests/01_PW/065_PW_CR_fix_ab/INPUT index f721721c36..5cf655704c 100644 --- a/tests/01_PW/065_PW_CR_fix_ab/INPUT +++ b/tests/01_PW/065_PW_CR_fix_ab/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes ab +fixed_axes ab diff --git a/tests/01_PW/066_PW_CR_fix_abc/INPUT b/tests/01_PW/066_PW_CR_fix_abc/INPUT index 5cd8eddd51..a916349b87 100644 --- a/tests/01_PW/066_PW_CR_fix_abc/INPUT +++ b/tests/01_PW/066_PW_CR_fix_abc/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes abc +fixed_axes abc diff --git a/tests/01_PW/067_PW_CR_fix_ac/INPUT b/tests/01_PW/067_PW_CR_fix_ac/INPUT index 32166519cb..5b5e706c22 100644 --- a/tests/01_PW/067_PW_CR_fix_ac/INPUT +++ b/tests/01_PW/067_PW_CR_fix_ac/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes ac +fixed_axes ac diff --git a/tests/01_PW/068_PW_CR_fix_b/INPUT b/tests/01_PW/068_PW_CR_fix_b/INPUT index 842555fddf..1d6b08228a 100644 --- a/tests/01_PW/068_PW_CR_fix_b/INPUT +++ b/tests/01_PW/068_PW_CR_fix_b/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes b +fixed_axes b diff --git a/tests/01_PW/069_PW_CR_fix_bc/INPUT b/tests/01_PW/069_PW_CR_fix_bc/INPUT index 0e952f9438..720953a0b7 100644 --- a/tests/01_PW/069_PW_CR_fix_bc/INPUT +++ b/tests/01_PW/069_PW_CR_fix_bc/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes bc +fixed_axes bc diff --git a/tests/01_PW/070_PW_CR_fix_c/INPUT b/tests/01_PW/070_PW_CR_fix_c/INPUT index c4529c4d68..18aa9e3fa4 100644 --- a/tests/01_PW/070_PW_CR_fix_c/INPUT +++ b/tests/01_PW/070_PW_CR_fix_c/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes c +fixed_axes c diff --git a/tests/01_PW/071_PW_CR_move/INPUT b/tests/01_PW/071_PW_CR_move/INPUT index 5e62c5f2b7..d58b9aebec 100644 --- a/tests/01_PW/071_PW_CR_move/INPUT +++ b/tests/01_PW/071_PW_CR_move/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-1 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-1 #ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/073_PW_SY/INPUT b/tests/01_PW/073_PW_SY/INPUT index 25dfbf8441..00d8067355 100644 --- a/tests/01_PW/073_PW_SY/INPUT +++ b/tests/01_PW/073_PW_SY/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/074_PW_SY_LiRH/INPUT b/tests/01_PW/074_PW_SY_LiRH/INPUT index ce3dac33b8..241b9d09ec 100644 --- a/tests/01_PW/074_PW_SY_LiRH/INPUT +++ b/tests/01_PW/074_PW_SY_LiRH/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -pseudo_dir ../../PP_ORB - +suffix autotest +calculation scf +pseudo_dir ../../PP_ORB + #ntype 1 -symmetry 1 -dft_functional pbe +symmetry 1 +dft_functional pbe #vdw_method d3_bj - + #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-10 -scf_nmax 128 - -cal_force 1 -cal_stress 1 - +ecutwfc 20 +scf_thr 1e-10 +scf_nmax 128 + +cal_force 1 +cal_stress 1 + #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp -smearing_sigma 0.010 - +smearing_method mp +smearing_sigma 0.010 + #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.2 +mixing_type pulay +mixing_beta 0.2 # kspacing 0.05 -mixing_gg0 1.5 -ks_solver dav - +mixing_gg0 1.5 +ks_solver dav + #relaxation (6.cell_relax) -force_thr_ev 0.01 -stress_thr 2 -relax_nmax 32 -out_stru 1 -symmetry_prec 1e-5 \ No newline at end of file +force_thr_ev 0.01 +stress_thr 2 +relax_nmax 32 +out_stru 1 +symmetry_prec 1e-5 diff --git a/tests/01_PW/075_PW_CHG_BINARY/INPUT b/tests/01_PW/075_PW_CHG_BINARY/INPUT index 124745ac5f..ec711acf96 100644 --- a/tests/01_PW/075_PW_CHG_BINARY/INPUT +++ b/tests/01_PW/075_PW_CHG_BINARY/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random -nbands 8 -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +init_wfc random +nbands 8 +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -init_chg auto -read_file_dir . +init_chg auto +read_file_dir . -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/076_PW_elec_add/INPUT b/tests/01_PW/076_PW_elec_add/INPUT index b2daf62677..cbf77129cd 100644 --- a/tests/01_PW/076_PW_elec_add/INPUT +++ b/tests/01_PW/076_PW_elec_add/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nelec 9 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/077_PW_elec_minus/INPUT b/tests/01_PW/077_PW_elec_minus/INPUT index e62fde3e8b..be5334002f 100644 --- a/tests/01_PW/077_PW_elec_minus/INPUT +++ b/tests/01_PW/077_PW_elec_minus/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nelec 10 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nelec 10 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/078_PW_S2_elec_add/INPUT b/tests/01_PW/078_PW_S2_elec_add/INPUT index 06ab402779..0bd04cfc2a 100644 --- a/tests/01_PW/078_PW_S2_elec_add/INPUT +++ b/tests/01_PW/078_PW_S2_elec_add/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nspin 2 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nspin 2 +nelec 9 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -nupdown 1.0 +nupdown 1.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/079_PW_S2_elec_minus/INPUT b/tests/01_PW/079_PW_S2_elec_minus/INPUT index d94184e3b1..c1113e4fe5 100644 --- a/tests/01_PW/079_PW_S2_elec_minus/INPUT +++ b/tests/01_PW/079_PW_S2_elec_minus/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -nelec 10 -nspin 2 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +nelec 10 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/080_PW_dipole/INPUT b/tests/01_PW/080_PW_dipole/INPUT index b5cd822ccb..d4974f6c75 100644 --- a/tests/01_PW/080_PW_dipole/INPUT +++ b/tests/01_PW/080_PW_dipole/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_flag 1 -dip_cor_flag 1 -efield_pos_max 0.5 -efield_pos_dec 0.1 -efield_amp 0.01 -cal_force 1 -cal_stress 1 +efield_flag 1 +dip_cor_flag 1 +efield_pos_max 0.5 +efield_pos_dec 0.1 +efield_amp 0.01 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/081_PW_efield/INPUT b/tests/01_PW/081_PW_efield/INPUT index cdab6d7dd2..0ef0d7fb7b 100644 --- a/tests/01_PW/081_PW_efield/INPUT +++ b/tests/01_PW/081_PW_efield/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_amp 0.01 -efield_flag 1 -dip_cor_flag 0 -cal_force 1 -cal_stress 1 +efield_amp 0.01 +efield_flag 1 +dip_cor_flag 0 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/082_PW_gatefield/INPUT b/tests/01_PW/082_PW_gatefield/INPUT index 35ba0dcbf4..034292470f 100644 --- a/tests/01_PW/082_PW_gatefield/INPUT +++ b/tests/01_PW/082_PW_gatefield/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_flag 1 -dip_cor_flag 1 -efield_pos_max 0.5 -efield_pos_dec 0.1 -cal_force 1 -cal_stress 1 +efield_flag 1 +dip_cor_flag 1 +efield_pos_max 0.5 +efield_pos_dec 0.1 +cal_force 1 +cal_stress 1 -gate_flag 1 -zgate 0.2 -nelec 7 +gate_flag 1 +zgate 0.2 +nelec 7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/083_PW_sol_H2/INPUT b/tests/01_PW/083_PW_sol_H2/INPUT index c1e566f1f6..8c5be69eed 100644 --- a/tests/01_PW/083_PW_sol_H2/INPUT +++ b/tests/01_PW/083_PW_sol_H2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random +pw_seed 1 -nbands 2 -calculation scf -basis_type pw +nbands 2 +calculation scf +basis_type pw #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 diff --git a/tests/01_PW/084_PW_sol_H2O/INPUT b/tests/01_PW/084_PW_sol_H2O/INPUT index b0c786df5d..5ab63f1fda 100644 --- a/tests/01_PW/084_PW_sol_H2O/INPUT +++ b/tests/01_PW/084_PW_sol_H2O/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type pw -init_wfc random -pw_seed 1 -cal_force 1 -nbands 20 -ecutwfc 20 -scf_nmax 50 +calculation scf +basis_type pw +init_wfc random +pw_seed 1 +cal_force 1 +nbands 20 +ecutwfc 20 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/085_PW_get_pchg/INPUT b/tests/01_PW/085_PW_get_pchg/INPUT index 6be22de010..9b6512f9e3 100644 --- a/tests/01_PW/085_PW_get_pchg/INPUT +++ b/tests/01_PW/085_PW_get_pchg/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/086_PW_get_wf/INPUT b/tests/01_PW/086_PW_get_wf/INPUT index f1a1536905..6949f9d697 100644 --- a/tests/01_PW/086_PW_get_wf/INPUT +++ b/tests/01_PW/086_PW_get_wf/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1 3*0 -out_wfc_re_im 0 1 2*0 +out_wfc_norm 1 3*0 +out_wfc_re_im 0 1 2*0 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/087_PW_get_pchg_kpar/INPUT b/tests/01_PW/087_PW_get_pchg_kpar/INPUT index 513a95322b..e0e81359f8 100644 --- a/tests/01_PW/087_PW_get_pchg_kpar/INPUT +++ b/tests/01_PW/087_PW_get_pchg_kpar/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -kpar 2 +kpar 2 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/088_PW_get_pchg_sepk/INPUT b/tests/01_PW/088_PW_get_pchg_sepk/INPUT index 2febcbb16f..1738fe7885 100644 --- a/tests/01_PW/088_PW_get_pchg_sepk/INPUT +++ b/tests/01_PW/088_PW_get_pchg_sepk/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -kpar 2 +kpar 2 -if_separate_k 1 +if_separate_k 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/089_PW_get_wf_kpar/INPUT b/tests/01_PW/089_PW_get_wf_kpar/INPUT index 25ffb89ecc..aee0cf5cd8 100644 --- a/tests/01_PW/089_PW_get_wf_kpar/INPUT +++ b/tests/01_PW/089_PW_get_wf_kpar/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1 3*0 +out_wfc_norm 1 3*0 -kpar 3 +kpar 3 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/090_PW_VWR/INPUT b/tests/01_PW/090_PW_VWR/INPUT index 746a32b8ce..2bfc844de3 100644 --- a/tests/01_PW/090_PW_VWR/INPUT +++ b/tests/01_PW/090_PW_VWR/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/091_PW_CR_VDW3/INPUT b/tests/01_PW/091_PW_CR_VDW3/INPUT index 634b6a0810..fc377becd0 100644 --- a/tests/01_PW/091_PW_CR_VDW3/INPUT +++ b/tests/01_PW/091_PW_CR_VDW3/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -init_wfc random -ecutwfc 20 -scf_thr 1e-08 -scf_nmax 400 -basis_type pw -ks_solver cg -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -vdw_method d3_0 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -pw_seed 1 -dft_functional pbe +init_wfc random +ecutwfc 20 +scf_thr 1e-08 +scf_nmax 400 +basis_type pw +ks_solver cg +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.4 +vdw_method d3_0 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +pw_seed 1 +dft_functional pbe diff --git a/tests/01_PW/092_PW_MSST/INPUT b/tests/01_PW/092_PW_MSST/INPUT index bd7aba8f2d..0d86477531 100644 --- a/tests/01_PW/092_PW_MSST/INPUT +++ b/tests/01_PW/092_PW_MSST/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -md_nstep 3 +basis_type pw +md_nstep 3 -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 -msst_qmass 1 -msst_vel 10 +msst_qmass 1 +msst_vel 10 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/093_PW_MSST2/INPUT b/tests/01_PW/093_PW_MSST2/INPUT index 8f6860ac7d..7152f1daa4 100644 --- a/tests/01_PW/093_PW_MSST2/INPUT +++ b/tests/01_PW/093_PW_MSST2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -init_wfc random -nbands 8 -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +init_wfc random +nbands 8 +pseudo_dir ../../PP_ORB #Parameters (Accuracy) -ecutwfc 10 -scf_thr 1e-9 -scf_nmax 20 -basis_type pw -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -smearing_method gauss -smearing_sigma 0.001 +ecutwfc 10 +scf_thr 1e-9 +scf_nmax 20 +basis_type pw +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +smearing_method gauss +smearing_sigma 0.001 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -md_nstep 4 -md_type msst -md_prec_level 2 -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_nstep 4 +md_type msst +md_prec_level 2 +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 -msst_qmass 1 -msst_vel 10 +msst_qmass 1 +msst_vel 10 diff --git a/tests/01_PW/094_PW_NPT/INPUT b/tests/01_PW/094_PW_NPT/INPUT index 2273b1cd4a..3c1e2f655c 100644 --- a/tests/01_PW/094_PW_NPT/INPUT +++ b/tests/01_PW/094_PW_NPT/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -init_wfc random -pseudo_dir ../../PP_ORB -pw_seed 1 -nbands 8 +suffix autotest +calculation md +init_wfc random +pseudo_dir ../../PP_ORB +pw_seed 1 +nbands 8 #Parameters (Accuracy) -ecutwfc 20 -erf_ecut 20 -erf_height 50 -erf_sigma 2 -scf_nmax 20 -basis_type pw -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ecutwfc 20 +erf_ecut 20 +erf_height 50 +erf_sigma 2 +scf_nmax 20 +basis_type pw +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -md_nstep 4 -md_type npt -md_pmode iso -md_dt 1 -ref_cell_factor 1.05 -md_tchain 4 -md_tfreq 0.1 -md_tfirst 10 -md_pfirst 0.01 -init_vel 1 +md_nstep 4 +md_type npt +md_pmode iso +md_dt 1 +ref_cell_factor 1.05 +md_tchain 4 +md_tfreq 0.1 +md_tfirst 10 +md_pfirst 0.01 +init_vel 1 diff --git a/tests/01_PW/095_PW_NVT/INPUT b/tests/01_PW/095_PW_NVT/INPUT index 992840ffb9..a9149fd52f 100644 --- a/tests/01_PW/095_PW_NVT/INPUT +++ b/tests/01_PW/095_PW_NVT/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -md_nstep 6 +basis_type pw +md_nstep 6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -md_tchain 4 -md_type nvt -md_tfreq 0.1 -md_tfirst 10 -md_dt 1 -md_restart 1 -init_vel 1 +md_tchain 4 +md_type nvt +md_tfreq 0.1 +md_tfirst 10 +md_dt 1 +md_restart 1 +init_vel 1 diff --git a/tests/01_PW/096_PW_PBE0/INPUT b/tests/01_PW/096_PW_PBE0/INPUT index c35721969f..590755ff1b 100644 --- a/tests/01_PW/096_PW_PBE0/INPUT +++ b/tests/01_PW/096_PW_PBE0/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 2 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf +nbands 2 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf #Parameters (PW) -ecutwfc 10.0 # Rydberg +ecutwfc 10.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-3 -smearing_method fixed +basis_type pw +scf_thr 1e-3 +smearing_method fixed -cal_force 0 -cal_stress 1 +cal_force 0 +cal_stress 1 -dft_functional pbe0 -symmetry -1 -exx_gamma_extrapolation false +dft_functional pbe0 +symmetry -1 +exx_gamma_extrapolation false diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 34e5220d03..5e1067de10 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -calculation scf -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 -basis_type pw +ecutwfc 30 +basis_type pw #Parameters (SCF) -scf_thr 1.0e-7 -scf_nmax 100 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 8 -mixing_beta 0.2 +scf_thr 1.0e-7 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.2 #Parameters (Hybrid Functional) -dft_functional pbe0 +dft_functional pbe0 #Parameters (Other) -symmetry -1 -init_wfc random -pw_seed 1 -device cpu -exx_thr_type energy -exx_ene_thr 5e-2 \ No newline at end of file +symmetry -1 +init_wfc random +pw_seed 1 +device cpu +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 34e5220d03..5e1067de10 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -calculation scf -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 -basis_type pw +ecutwfc 30 +basis_type pw #Parameters (SCF) -scf_thr 1.0e-7 -scf_nmax 100 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 8 -mixing_beta 0.2 +scf_thr 1.0e-7 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.2 #Parameters (Hybrid Functional) -dft_functional pbe0 +dft_functional pbe0 #Parameters (Other) -symmetry -1 -init_wfc random -pw_seed 1 -device cpu -exx_thr_type energy -exx_ene_thr 5e-2 \ No newline at end of file +symmetry -1 +init_wfc random +pw_seed 1 +device cpu +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/098_PW_15_SO_avg/INPUT b/tests/01_PW/098_PW_15_SO_avg/INPUT index ac614c597f..5734ac075b 100644 --- a/tests/01_PW/098_PW_15_SO_avg/INPUT +++ b/tests/01_PW/098_PW_15_SO_avg/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random #nbands 40 -gamma_only 0 +gamma_only 0 -calculation scf -symmetry 1 +calculation scf +symmetry 1 #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg # out_chg 1 #out_band 1 #init_chg file -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #cal_stress 1 #noncolin 1 #lspinorb 1 -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/099_PW_DJ_SO/INPUT b/tests/01_PW/099_PW_DJ_SO/INPUT index 3b28a05ff4..0dc29de009 100644 --- a/tests/01_PW/099_PW_DJ_SO/INPUT +++ b/tests/01_PW/099_PW_DJ_SO/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS -suffix autotest -nbands 40 +INPUT_PARAMETERS +suffix autotest +nbands 40 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.01 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay -mixing_beta 0.3 -mixing_restart 1e-3 -mixing_dmr 1 -mixing_gg0 1.1 - -ks_solver dav_subspace -diago_smooth_ethr true -pw_diag_ndim 2 -basis_type pw -gamma_only 0 -noncolin 1 -lspinorb 1 -cal_force 1 -cal_stress 1 +mixing_type pulay +mixing_beta 0.3 +mixing_restart 1e-3 +mixing_dmr 1 +mixing_gg0 1.1 + +ks_solver dav_subspace +diago_smooth_ethr true +pw_diag_ndim 2 +basis_type pw +gamma_only 0 +noncolin 1 +lspinorb 1 +cal_force 1 +cal_stress 1 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -hubbard_u 5.0 -onsite_radius 3.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -pw_seed 1 +dft_plus_u 1 +orbital_corr 2 +hubbard_u 5.0 +onsite_radius 3.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +pw_seed 1 diff --git a/tests/01_PW/100_PW_W90/INPUT b/tests/01_PW/100_PW_W90/INPUT index 32f5b94efd..8b7fed80c7 100644 --- a/tests/01_PW/100_PW_W90/INPUT +++ b/tests/01_PW/100_PW_W90/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS -suffix autotest -init_wfc random -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -ecutwfc 50 -smearing_method fixed -nbands 4 -calculation nscf -scf_nmax 50 -pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 -init_chg file -symmetry 0 -towannier90 1 -nnkpfile diamond.nnkp -read_file_dir ./ +INPUT_PARAMETERS +suffix autotest +init_wfc random +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +ecutwfc 50 +smearing_method fixed +nbands 4 +calculation nscf +scf_nmax 50 +pw_diag_thr 1.0e-12 +scf_thr 1.0e-15 +init_chg file +symmetry 0 +towannier90 1 +nnkpfile diamond.nnkp +read_file_dir ./ -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/101_PW_MD_1O/INPUT b/tests/01_PW/101_PW_MD_1O/INPUT index a2736a0b94..9bacdc8282 100644 --- a/tests/01_PW/101_PW_MD_1O/INPUT +++ b/tests/01_PW/101_PW_MD_1O/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw -md_nstep 4 +basis_type pw +md_nstep 4 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -chg_extrap first-order +chg_extrap first-order -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -pseudo_dir ../../PP_ORB -pw_seed 1 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/102_PW_MD_2O/INPUT b/tests/01_PW/102_PW_MD_2O/INPUT index 06fcbd3638..a893e1fd1b 100644 --- a/tests/01_PW/102_PW_MD_2O/INPUT +++ b/tests/01_PW/102_PW_MD_2O/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw -md_nstep 4 +basis_type pw +md_nstep 4 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -chg_extrap second-order +chg_extrap second-order -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -pseudo_dir ../../PP_ORB -pw_seed 1 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/201_PW_UPF201_Ce_f/INPUT b/tests/01_PW/201_PW_UPF201_Ce_f/INPUT index d7e2a76324..4d71ec26d4 100644 --- a/tests/01_PW/201_PW_UPF201_Ce_f/INPUT +++ b/tests/01_PW/201_PW_UPF201_Ce_f/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -dft_functional scan +suffix autotest +calculation scf +dft_functional scan -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -init_chg file -read_file_dir . +init_chg file +read_file_dir . diff --git a/tests/01_PW/202_PW_ONCV_Libxc/INPUT b/tests/01_PW/202_PW_ONCV_Libxc/INPUT index dc4815ce81..87a0c3b3ea 100644 --- a/tests/01_PW/202_PW_ONCV_Libxc/INPUT +++ b/tests/01_PW/202_PW_ONCV_Libxc/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional XC_LDA_X+XC_LDA_C_PZ +dft_functional XC_LDA_X+XC_LDA_C_PZ -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/204_PW_SY/INPUT b/tests/01_PW/204_PW_SY/INPUT index 3af4d5989f..e62a2bc1ab 100644 --- a/tests/01_PW/204_PW_SY/INPUT +++ b/tests/01_PW/204_PW_SY/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/205_PW_SCAN/INPUT b/tests/01_PW/205_PW_SCAN/INPUT index 32d21b7a87..389338e70e 100644 --- a/tests/01_PW/205_PW_SCAN/INPUT +++ b/tests/01_PW/205_PW_SCAN/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -kpar 2 -init_wfc random +suffix autotest +calculation scf +kpar 2 +init_wfc random -pseudo_dir ../../PP_ORB +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-9 +ecutwfc 50 +scf_thr 1e-9 #pseudo_mesh 1 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -mixing_tau 1 +mixing_tau 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/206_PW_SCAN_S2/INPUT b/tests/01_PW/206_PW_SCAN_S2/INPUT index f11e1da3af..8ad2100cf4 100644 --- a/tests/01_PW/206_PW_SCAN_S2/INPUT +++ b/tests/01_PW/206_PW_SCAN_S2/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -pseudo_dir ../../PP_ORB -pw_seed 1 +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 2e-6 +ecutwfc 50 +scf_thr 2e-6 #pseudo_mesh 1 -nspin 2 +nspin 2 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/207_PW_skip/INPUT b/tests/01_PW/207_PW_skip/INPUT index edb73ebabf..f9157f0685 100644 --- a/tests/01_PW/207_PW_skip/INPUT +++ b/tests/01_PW/207_PW_skip/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 10 -symmetry 1 -pseudo_dir ../../PP_ORB -dft_functional scan +nbands 10 +symmetry 1 +pseudo_dir ../../PP_ORB +dft_functional scan #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 2 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 2 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.1 +smearing_method fd +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -nx 24 -ny 24 -nz 3 -pw_seed 1 +nx 24 +ny 24 +nz 3 +pw_seed 1 -test_skip_ewald 1 +test_skip_ewald 1 diff --git a/tests/01_PW/208_PW_CG_float/INPUT b/tests/01_PW/208_PW_CG_float/INPUT index c1a7ad556f..1cbe3c95eb 100644 --- a/tests/01_PW/208_PW_CG_float/INPUT +++ b/tests/01_PW/208_PW_CG_float/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver cg -device cpu -precision single \ No newline at end of file +ks_solver cg +device cpu +precision single diff --git a/tests/01_PW/209_PW_DFTHALF/INPUT b/tests/01_PW/209_PW_DFTHALF/INPUT index 68229a9369..32036d4b07 100644 --- a/tests/01_PW/209_PW_DFTHALF/INPUT +++ b/tests/01_PW/209_PW_DFTHALF/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ks_solver dav -dfthalf_type 1 -init_wfc random +suffix autotest +calculation scf +ks_solver dav +dfthalf_type 1 +init_wfc random -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional PBE +dft_functional PBE -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/801_PW_LT_sc/INPUT b/tests/01_PW/801_PW_LT_sc/INPUT index f24f5a3833..2f959670c4 100644 --- a/tests/01_PW/801_PW_LT_sc/INPUT +++ b/tests/01_PW/801_PW_LT_sc/INPUT @@ -1,20 +1,20 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/802_PW_LT_fcc/INPUT b/tests/01_PW/802_PW_LT_fcc/INPUT index 019ebd299c..9ab9377443 100644 --- a/tests/01_PW/802_PW_LT_fcc/INPUT +++ b/tests/01_PW/802_PW_LT_fcc/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname fcc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname fcc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/803_PW_LT_bcc/INPUT b/tests/01_PW/803_PW_LT_bcc/INPUT index 4cc74d4750..82d0093cc3 100644 --- a/tests/01_PW/803_PW_LT_bcc/INPUT +++ b/tests/01_PW/803_PW_LT_bcc/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname bcc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname bcc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/804_PW_LT_hex/INPUT b/tests/01_PW/804_PW_LT_hex/INPUT index 516af3d7bd..6cac5f3325 100644 --- a/tests/01_PW/804_PW_LT_hex/INPUT +++ b/tests/01_PW/804_PW_LT_hex/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname hexagonal +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname hexagonal #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/805_PW_LT_trigonal/INPUT b/tests/01_PW/805_PW_LT_trigonal/INPUT index f164763edd..8d7d7a8015 100644 --- a/tests/01_PW/805_PW_LT_trigonal/INPUT +++ b/tests/01_PW/805_PW_LT_trigonal/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname trigonal +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname trigonal #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/806_PW_LT_st/INPUT b/tests/01_PW/806_PW_LT_st/INPUT index 7d8a087c0e..1fc70a5340 100644 --- a/tests/01_PW/806_PW_LT_st/INPUT +++ b/tests/01_PW/806_PW_LT_st/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname st +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname st #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/807_PW_LT_bct/INPUT b/tests/01_PW/807_PW_LT_bct/INPUT index b7a0aff06d..20f5b6f35e 100644 --- a/tests/01_PW/807_PW_LT_bct/INPUT +++ b/tests/01_PW/807_PW_LT_bct/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname bct +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname bct #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/808_PW_LT_so/INPUT b/tests/01_PW/808_PW_LT_so/INPUT index bc2228e826..8948f7418f 100644 --- a/tests/01_PW/808_PW_LT_so/INPUT +++ b/tests/01_PW/808_PW_LT_so/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname so +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname so #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/809_PW_LT_baco/INPUT b/tests/01_PW/809_PW_LT_baco/INPUT index 71684a8dbc..c135e74d7d 100644 --- a/tests/01_PW/809_PW_LT_baco/INPUT +++ b/tests/01_PW/809_PW_LT_baco/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname baco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname baco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/810_PW_LT_fco/INPUT b/tests/01_PW/810_PW_LT_fco/INPUT index 78c3e07e15..0267f2ba0b 100644 --- a/tests/01_PW/810_PW_LT_fco/INPUT +++ b/tests/01_PW/810_PW_LT_fco/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname fco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname fco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/811_PW_LT_bco/INPUT b/tests/01_PW/811_PW_LT_bco/INPUT index a21eea6871..c2d1e174da 100644 --- a/tests/01_PW/811_PW_LT_bco/INPUT +++ b/tests/01_PW/811_PW_LT_bco/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname bco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname bco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/812_PW_LT_sm/INPUT b/tests/01_PW/812_PW_LT_sm/INPUT index 9106aeceff..d9ea217c6a 100644 --- a/tests/01_PW/812_PW_LT_sm/INPUT +++ b/tests/01_PW/812_PW_LT_sm/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname sm +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname sm #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/813_PW_LT_bacm/INPUT b/tests/01_PW/813_PW_LT_bacm/INPUT index b0ef096ae8..0c7cfd3f9c 100644 --- a/tests/01_PW/813_PW_LT_bacm/INPUT +++ b/tests/01_PW/813_PW_LT_bacm/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname bacm +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname bacm #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/814_PW_LT_triclinic/INPUT b/tests/01_PW/814_PW_LT_triclinic/INPUT index c5503a2669..cadb15d1be 100644 --- a/tests/01_PW/814_PW_LT_triclinic/INPUT +++ b/tests/01_PW/814_PW_LT_triclinic/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname triclinic +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname triclinic #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/BUG_PW_AF_wfcinit/INPUT b/tests/01_PW/BUG_PW_AF_wfcinit/INPUT index 8735297f47..3a52fc5b62 100644 --- a/tests/01_PW/BUG_PW_AF_wfcinit/INPUT +++ b/tests/01_PW/BUG_PW_AF_wfcinit/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -nbands 10 +nbands 10 -calculation scf -ecutwfc 8 +calculation scf +ecutwfc 8 scf_thr 1.0e-10 scf_nmax 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -ks_solver cg -basis_type pw -symmetry 0 -nspin 2 +ks_solver cg +basis_type pw +symmetry 0 +nspin 2 -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 -kpar 2 +kpar 2 # out_wfc_pw 2 -init_wfc file -init_chg wfc +init_wfc file +init_chg wfc -read_file_dir . +read_file_dir . diff --git a/tests/01_PW/BUG_PW_BPCG/INPUT b/tests/01_PW/BUG_PW_BPCG/INPUT index fa0a0109da..456dfbe683 100644 --- a/tests/01_PW/BUG_PW_BPCG/INPUT +++ b/tests/01_PW/BUG_PW_BPCG/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 -gamma_only 0 -calculation scf -symmetry 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 50 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device cpu -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device cpu +chg_extrap second-order +out_dm 0 +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/BUG_PW_BPCG_BP/INPUT b/tests/01_PW/BUG_PW_BPCG_BP/INPUT index 43dd00ab9f..c8bb9987c7 100644 --- a/tests/01_PW/BUG_PW_BPCG_BP/INPUT +++ b/tests/01_PW/BUG_PW_BPCG_BP/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 -gamma_only 0 -calculation scf -symmetry 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 20 -bndpar 2 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 20 +bndpar 2 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device cpu -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device cpu +chg_extrap second-order +out_dm 0 +pw_diag_thr 0.00001 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/nscf_out_pot/INPUT b/tests/01_PW/nscf_out_pot/INPUT index 6f5ce53dc0..63fd05c8cc 100644 --- a/tests/01_PW/nscf_out_pot/INPUT +++ b/tests/01_PW/nscf_out_pot/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 8 -symmetry 1 -out_pot 1 +nbands 8 +symmetry 1 +out_pot 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -read_file_dir ./ -pseudo_dir ../../PP_ORB +read_file_dir ./ +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/scf_out_chg_tau/INPUT b/tests/01_PW/scf_out_chg_tau/INPUT index 764bb78d76..e3e4345fe5 100644 --- a/tests/01_PW/scf_out_chg_tau/INPUT +++ b/tests/01_PW/scf_out_chg_tau/INPUT @@ -1,31 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 -kpar 2 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 +kpar 2 -out_chg 1 -dft_functional scan -pw_diag_thr 0.00001 +out_chg 1 +dft_functional scan +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 - +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/01_PW/scf_out_elf/INPUT b/tests/01_PW/scf_out_elf/INPUT index b11284454d..553a5fac41 100644 --- a/tests/01_PW/scf_out_elf/INPUT +++ b/tests/01_PW/scf_out_elf/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_elf 1 +out_elf 1 diff --git a/tests/01_PW/scf_out_ldos/INPUT b/tests/01_PW/scf_out_ldos/INPUT index 3284aa33e5..c7e5b349d3 100644 --- a/tests/01_PW/scf_out_ldos/INPUT +++ b/tests/01_PW/scf_out_ldos/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_ldos 1 -stm_bias 2 +out_ldos 1 +stm_bias 2 From 612efdeeea66a79d69603d8436c471224f9cf82f Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Mon, 23 Feb 2026 23:15:41 +0800 Subject: [PATCH 24/25] Format all INPUT files in tests: replace tabs with spaces and align parameters --- tests/03_NAO_multik/md_out_syns/INPUT | 44 +++++----- tests/03_NAO_multik/nscf_out_pot1/INPUT | 34 +++---- tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT | 38 ++++---- tests/03_NAO_multik/scf_in_dmr_Si/INPUT | 44 +++++----- .../scf_in_dmr_Si_spin2_hasbug/INPUT | 46 +++++----- tests/03_NAO_multik/scf_out_chg_pot1/INPUT | 32 +++---- tests/03_NAO_multik/scf_out_chg_tau/INPUT | 42 ++++----- tests/03_NAO_multik/scf_out_dmr_dmk/INPUT | 30 +++---- tests/03_NAO_multik/scf_out_elf/INPUT | 34 +++---- tests/04_FF/01_LJ_Anderson/INPUT | 34 +++---- tests/04_FF/02_LJ_Berendsen/INPUT | 34 +++---- tests/04_FF/03_LJ_FIRE/INPUT | 34 +++---- tests/04_FF/04_LJ_Langevin/INPUT | 32 +++---- tests/04_FF/05_LJ_MSST/INPUT | 36 ++++---- tests/04_FF/06_LJ_NHC_NVT/INPUT | 36 ++++---- tests/04_FF/07_LJ_NPT_aniso_none/INPUT | 48 +++++----- tests/04_FF/08_LJ_NPT_aniso_xy/INPUT | 48 +++++----- tests/04_FF/09_LJ_NPT_aniso_xz/INPUT | 48 +++++----- tests/04_FF/101_NEP_HfO2/INPUT | 32 +++---- tests/04_FF/10_LJ_NPT_aniso_yz/INPUT | 48 +++++----- tests/04_FF/11_LJ_NPT_iso/INPUT | 48 +++++----- tests/04_FF/12_LJ_NPT_tri/INPUT | 48 +++++----- tests/04_FF/13_LJ_NVE/INPUT | 34 +++---- tests/04_FF/14_LJ_rescale_v/INPUT | 36 ++++---- tests/04_FF/15_LJ_rescaling/INPUT | 34 +++---- tests/04_FF/16_LJ_RE_rule1/INPUT | 28 +++--- tests/04_FF/17_LJ_CR_multi_ele/INPUT | 28 +++--- tests/04_FF/18_LJ_single_rule2/INPUT | 22 ++--- tests/04_FF/19_LJ_RE_stop/INPUT | 28 +++--- tests/04_FF/20_LJ_dry_run/INPUT | 20 ++--- tests/04_FF/50_DP_Al/INPUT | 36 ++++---- tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT | 54 ++++++------ tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT | 60 ++++++------- tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT | 54 ++++++------ tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT | 54 ++++++------ tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT | 76 ++++++++-------- tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT | 76 ++++++++-------- tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT | 56 ++++++------ tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT | 56 ++++++------ tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT | 70 +++++++-------- tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT | 76 ++++++++-------- tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT | 54 ++++++------ tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT | 60 ++++++------- tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT | 56 ++++++------ tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT | 78 ++++++++-------- tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT | 76 ++++++++-------- tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT | 74 ++++++++-------- tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT | 76 ++++++++-------- tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT | 70 +++++++-------- tests/06_SDFT/01_PW_SDFT_10S_M/INPUT | 44 +++++----- tests/06_SDFT/02_PW_SDFT_10S_P/INPUT | 44 +++++----- tests/06_SDFT/03_PW_SDFT_5D10S/INPUT | 44 +++++----- tests/06_SDFT/04_PW_SDFT_ALL/INPUT | 48 +++++----- tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT | 52 +++++------ tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT | 52 +++++------ tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT | 56 ++++++------ tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT | 46 +++++----- tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT | 46 +++++----- tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT | 46 +++++----- tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT | 46 +++++----- tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT | 48 +++++----- tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT | 46 +++++----- tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT | 49 +++++------ tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT | 45 +++++----- tests/06_SDFT/16_PW_KG_100/INPUT | 50 +++++------ tests/06_SDFT/17_PW_NLKG_100/INPUT | 48 +++++----- tests/06_SDFT/18_PW_NSCF_KG_100/INPUT | 50 +++++------ tests/06_SDFT/19_PW_SDOS_10D10S/INPUT | 68 +++++++------- tests/06_SDFT/20_PW_SDOS_MALL/INPUT | 65 +++++++------- tests/06_SDFT/21_PW_SKG_10D10S/INPUT | 68 +++++++------- tests/06_SDFT/22_PW_SKG_ALL/INPUT | 62 ++++++------- tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT | 70 +++++++-------- tests/07_OFDFT/01_OF_OP_CG1/INPUT | 31 ++++--- tests/07_OFDFT/02_OF_OP_CG2/INPUT | 31 ++++--- tests/07_OFDFT/03_OF_OP_TN/INPUT | 31 ++++--- tests/07_OFDFT/04_OF_KE_CPN5/INPUT | 36 ++++---- tests/07_OFDFT/05_OF_KE_LKT/INPUT | 39 ++++---- tests/07_OFDFT/06_OF_KE_MPN/INPUT | 28 +++--- tests/07_OFDFT/07_OF_KE_TF/INPUT | 39 ++++---- tests/07_OFDFT/08_OF_KE_TF+/INPUT | 41 +++++---- tests/07_OFDFT/09_OF_KE_WT/INPUT | 39 ++++---- tests/07_OFDFT/10_OF_KE_vW/INPUT | 39 ++++---- tests/07_OFDFT/11_OF_TF_weight/INPUT | 41 +++++---- tests/07_OFDFT/12_OF_WT_HOLD/INPUT | 41 +++++---- tests/07_OFDFT/13_OF_WT_RHO0/INPUT | 41 +++++---- tests/07_OFDFT/14_OF_WT_alphabeta/INPUT | 43 +++++---- tests/07_OFDFT/15_OF_WT_readKernel/INPUT | 35 ++++---- tests/07_OFDFT/16_OF_vW_weight/INPUT | 41 +++++---- tests/07_OFDFT/17_OF_CO_Energy/INPUT | 31 ++++--- tests/07_OFDFT/18_OF_CO_Potential/INPUT | 31 ++++--- tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT | 29 +++--- tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT | 31 ++++--- tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT | 31 ++++--- tests/07_OFDFT/22_OF_LibxcPBE/INPUT | 32 +++---- tests/07_OFDFT/23_OF_LPS/INPUT | 38 ++++---- tests/07_OFDFT/24_OF_out_elf/INPUT | 32 +++---- tests/07_OFDFT/25_OF_MD_LDA/INPUT | 48 +++++----- tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT | 50 +++++------ tests/07_OFDFT/27_OF_CR_LDA/INPUT | 28 +++--- tests/07_OFDFT/28_OF_KE_XWM/INPUT | 35 ++++---- tests/07_OFDFT/29_OF_XWM_para/INPUT | 39 ++++---- tests/07_OFDFT/30_TDOFDFT_Al/INPUT | 52 +++++------ tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT | 54 ++++++------ tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT | 54 ++++++------ tests/07_OFDFT/33_OF_out_chg/INPUT | 32 +++---- tests/08_EXX/01_GO_S1_HSE/INPUT | 46 +++++----- tests/08_EXX/02_GO_S2_HSE/INPUT | 46 +++++----- tests/08_EXX/03_KP_S4_HSE/INPUT | 50 +++++------ tests/08_EXX/04_GO_S1_HSE_loop0/INPUT | 40 ++++----- tests/08_EXX/05_GO_RE_HSE/INPUT | 44 +++++----- tests/08_EXX/06_KP_MD_HSE/INPUT | 50 +++++------ tests/08_EXX/07_KP_CR_HSE/INPUT | 52 +++++------ tests/08_EXX/08_KP_HSE_symm/INPUT | 54 ++++++------ tests/08_EXX/09_KP_HSE_comp/INPUT | 50 +++++------ tests/08_EXX/10_KP_HF/INPUT | 52 +++++------ tests/08_EXX/11_KP_PBE0/INPUT | 52 +++++------ tests/08_EXX/12_KP_OXC/INPUT | 54 ++++++------ tests/08_EXX/13_NO_KP_CAMPBEH/INPUT | 52 +++++------ tests/08_EXX/51_GO_LR/INPUT | 52 +++++------ tests/08_EXX/52_GO_LR_PBE/INPUT | 52 +++++------ tests/08_EXX/53_GO_LR_HF/INPUT | 30 +++---- tests/08_EXX/54_GO_ULR_HF/INPUT | 62 ++++++------- tests/08_EXX/55_KP_LR/INPUT | 48 +++++----- tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT | 44 +++++----- tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT | 41 +++++---- tests/09_DeePKS/03_NO_GO_deepks_md/INPUT | 58 ++++++------ tests/09_DeePKS/04_NO_KP_deepks_md/INPUT | 58 ++++++------ tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT | 50 +++++------ tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT | 46 +++++----- tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT | 48 +++++----- tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT | 48 +++++----- tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT | 42 ++++----- tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT | 44 +++++----- tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT | 44 +++++----- .../09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT | 44 +++++----- .../09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT | 42 ++++----- tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT | 46 +++++----- .../09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT | 46 +++++----- .../09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT | 44 +++++----- .../09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT | 40 ++++----- .../09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT | 40 ++++----- .../09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT | 40 ++++----- .../09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT | 40 ++++----- .../21_NO_GO_deepks_vdelta_r_1/INPUT | 40 ++++----- .../22_NO_GO_deepks_vdelta_r_2/INPUT | 40 ++++----- .../23_NO_KP_deepks_vdelta_r_1/INPUT | 40 ++++----- .../24_NO_KP_deepks_vdelta_r_2/INPUT | 40 ++++----- .../25_NO_GO_deepks_out_freq_elec/INPUT | 48 +++++----- .../26_NO_KP_deepks_out_freq_elec/INPUT | 48 +++++----- tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT | 44 +++++----- tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT | 44 +++++----- tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT | 36 ++++---- tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT | 36 ++++---- tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT | 36 ++++---- tests/09_DeePKS/NO_GO_deepks_UT/INPUT | 2 +- tests/09_DeePKS/NO_KP_deepks_UT/INPUT | 2 +- tests/10_others/01_NP_KP_sp/INPUT | 36 ++++---- tests/10_others/02_NP_KP_spd/INPUT | 36 ++++---- tests/10_others/03_Neighbors/INPUT | 45 +++++----- tests/10_others/04_RDMFT_Si2/INPUT | 30 +++---- tests/10_others/05_Alllog_filename/INPUT | 26 +++--- tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT | 54 ++++++------ tests/11_PW_GPU/002_PW_CG_GPU/INPUT | 46 +++++----- tests/11_PW_GPU/003_PW_DA_GPU/INPUT | 46 +++++----- tests/11_PW_GPU/004_PW_DS_GPU/INPUT | 46 +++++----- tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT | 48 +++++----- tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT | 28 +++--- tests/11_PW_GPU/007_PW_OW_GPU/INPUT | 30 +++---- .../12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT | 32 +++---- tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT | 34 +++---- .../12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT | 32 +++---- .../004_NO_H2_DZP_S2_GPU/INPUT | 34 +++---- tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT | 32 +++---- .../006_NO_H2_SZ_S2_GPU/INPUT | 34 +++---- tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT | 32 +++---- .../008_NO_H_DZP_S2_GPU/INPUT | 40 ++++----- .../12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT | 32 +++---- .../010_NO_Si2_DZP_NEQ_GPU/INPUT | 32 +++---- .../011_NO_Si2_DZP_NEQ_S2_GPU/INPUT | 34 +++---- .../012_NO_Si2_DZP_S2_GPU/INPUT | 34 +++---- .../013_NO_Si2_TZDP_GPU/INPUT | 32 +++---- .../014_NO_Si2_TZDP_NEQ_GPU/INPUT | 32 +++---- .../015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT | 34 +++---- .../016_NO_Si2_TZDP_S2_GPU/INPUT | 34 +++---- .../001_NO_KP_BiSeCuO_GPU/INPUT | 32 +++---- .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT | 34 +++---- .../003_NO_KP_Si2_TZDP_S2_GPU/INPUT | 34 +++---- .../01_NO_KP_ocp_TDDFT_GPU/INPUT | 56 ++++++------ .../02_NO_CH_OW_TDDFT_GPU/INPUT | 60 ++++++------- tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT | 56 ++++++------ .../04_NO_CO_ocp_TDDFT_GPU/INPUT | 56 ++++++------ .../15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT | 88 +++++++++---------- .../15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT | 78 ++++++++-------- .../15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT | 58 ++++++------ .../15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT | 72 +++++++-------- .../15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT | 78 ++++++++-------- tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT | 56 ++++++------ tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT | 62 ++++++------- .../15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT | 80 ++++++++--------- .../15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT | 78 ++++++++-------- .../15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT | 76 ++++++++-------- .../15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT | 78 ++++++++-------- .../15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT | 72 +++++++-------- tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT | 50 +++++------ tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT | 62 ++++++------- .../16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT | 56 ++++++------ tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT | 48 +++++----- .../005_PW_SDFT_MALL_BPCG_GPU/INPUT | 50 +++++------ tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT | 48 +++++----- tests/libxc/Si_gammapoint_nspin1/INPUT | 22 ++--- tests/libxc/Si_gammapoint_nspin2/INPUT | 24 ++--- tests/libxc/Si_ksampling_nspin1/INPUT | 22 ++--- tests/libxc/Si_ksampling_nspin2/INPUT | 24 ++--- tests/performance/P000_si16_pw/INPUT | 30 +++---- tests/performance/P001_si32_pw/INPUT | 28 +++--- tests/performance/P002_si64_pw/INPUT | 28 +++--- tests/performance/P003_si128_pw/INPUT | 30 +++---- tests/performance/P004_cu4_pw/INPUT | 28 +++--- tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT | 26 +++--- tests/performance/P006_Ge4As8_pw/INPUT | 26 +++--- tests/performance/P007_H2O_pw/INPUT | 30 +++---- tests/performance/P008_C2H6O_pw/INPUT | 28 +++--- tests/performance/P009_32H2O_pw/INPUT | 32 +++---- tests/performance/P010_si2_pw/INPUT | 28 +++--- tests/performance/P100_si16_lcao/INPUT | 28 +++--- tests/performance/P101_si32_lcao/INPUT | 28 +++--- tests/performance/P102_si64_lcao/INPUT | 30 +++---- tests/performance/P103_si128_lcao/INPUT | 30 +++---- tests/performance/P104_si256_lcao/INPUT | 30 +++---- tests/performance/P105_si512_lcao/INPUT | 30 +++---- tests/performance/P106_Cu4_lcao/INPUT | 28 +++--- tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT | 28 +++--- tests/performance/P108_Ge4As8_lcao/INPUT | 28 +++--- tests/performance/P109_H2O_lcao/INPUT | 30 +++---- tests/performance/P110_C2H6O_lcao/INPUT | 28 +++--- tests/performance/P111_si32_lcaogo/INPUT | 30 +++---- 236 files changed, 5123 insertions(+), 5149 deletions(-) diff --git a/tests/03_NAO_multik/md_out_syns/INPUT b/tests/03_NAO_multik/md_out_syns/INPUT index 56d8105de8..17687090fa 100644 --- a/tests/03_NAO_multik/md_out_syns/INPUT +++ b/tests/03_NAO_multik/md_out_syns/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -basis_type lcao -md_nstep 2 +basis_type lcao +md_nstep 2 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -smearing_method gaussian -smearing_sigma 0.002 -mixing_type broyden -mixing_beta 0.7 +smearing_method gaussian +smearing_sigma 0.002 +mixing_type broyden +mixing_beta 0.7 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -cal_syns 1 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +cal_syns 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/nscf_out_pot1/INPUT b/tests/03_NAO_multik/nscf_out_pot1/INPUT index 78562bc4cd..ef6e916a6b 100644 --- a/tests/03_NAO_multik/nscf_out_pot1/INPUT +++ b/tests/03_NAO_multik/nscf_out_pot1/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 1 -out_pot 1 5 +nbands 6 +symmetry 1 +out_pot 1 5 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 -read_file_dir ./ -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +read_file_dir ./ +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT index e955b404c6..463bbc4854 100644 --- a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -gamma_only 0 +gamma_only 0 -calculation scf -symmetry 0 +calculation scf +symmetry 0 -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -ks_solver scalapack_gvx +basis_type lcao +ks_solver scalapack_gvx #out_dmr 1 -init_chg dm -read_file_dir ./ +init_chg dm +read_file_dir ./ -cal_force 1 -cal_stress 1 -force_thr_ev 0.001 +cal_force 1 +cal_stress 1 +force_thr_ev 0.001 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT index 21de30761e..25cec19623 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT index 68a573ef92..501b46fabb 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -nspin 2 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +nspin 2 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_chg_pot1/INPUT b/tests/03_NAO_multik/scf_out_chg_pot1/INPUT index 30d7c30644..e3ee23929c 100644 --- a/tests/03_NAO_multik/scf_out_chg_pot1/INPUT +++ b/tests/03_NAO_multik/scf_out_chg_pot1/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -gamma_only 0 +gamma_only 0 -calculation scf -symmetry 0 +calculation scf +symmetry 0 -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -ks_solver scalapack_gvx -out_chg 2 5 // 2 outputs the initial charge density -out_pot 1 5 +basis_type lcao +ks_solver scalapack_gvx +out_chg 2 5 // 2 outputs the initial charge density +out_pot 1 5 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/INPUT b/tests/03_NAO_multik/scf_out_chg_tau/INPUT index c489504759..e82857fb0d 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/INPUT +++ b/tests/03_NAO_multik/scf_out_chg_tau/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-4 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-4 +scf_nmax 100 -out_chg 1 -dft_functional scan +out_chg 1 +dft_functional scan #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT index 6f860345e9..c515633625 100644 --- a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-8 -scf_nmax 10 +ecutwfc 10 +scf_thr 1e-8 +scf_nmax 10 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # output dmr, dmk -out_dmr 1 5 -out_dmk 1 3 +out_dmr 1 5 +out_dmk 1 3 diff --git a/tests/03_NAO_multik/scf_out_elf/INPUT b/tests/03_NAO_multik/scf_out_elf/INPUT index 4929511fcf..a67a28ba25 100644 --- a/tests/03_NAO_multik/scf_out_elf/INPUT +++ b/tests/03_NAO_multik/scf_out_elf/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 20 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 100 -nspin 4 +nspin 4 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 -out_elf 1 +out_elf 1 diff --git a/tests/04_FF/01_LJ_Anderson/INPUT b/tests/04_FF/01_LJ_Anderson/INPUT index 2b2d8604c1..3ce91002e7 100644 --- a/tests/04_FF/01_LJ_Anderson/INPUT +++ b/tests/04_FF/01_LJ_Anderson/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat anderson -md_nraise 40 +md_thermostat anderson +md_nraise 40 diff --git a/tests/04_FF/02_LJ_Berendsen/INPUT b/tests/04_FF/02_LJ_Berendsen/INPUT index 87df0c69c2..ecd821a333 100644 --- a/tests/04_FF/02_LJ_Berendsen/INPUT +++ b/tests/04_FF/02_LJ_Berendsen/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat berendsen -md_nraise 40 +md_thermostat berendsen +md_nraise 40 diff --git a/tests/04_FF/03_LJ_FIRE/INPUT b/tests/04_FF/03_LJ_FIRE/INPUT index fa932e9c52..5ce0c3acc8 100644 --- a/tests/04_FF/03_LJ_FIRE/INPUT +++ b/tests/04_FF/03_LJ_FIRE/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 -force_thr_ev 1e-3 -stress_thr 1e-6 +cal_force 1 +cal_stress 1 +force_thr_ev 1e-3 +stress_thr 1e-6 #Parameters (MD) -md_nstep 5 -md_type fire -md_dt 1 -md_tfirst 300 +md_nstep 5 +md_type fire +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/04_LJ_Langevin/INPUT b/tests/04_FF/04_LJ_Langevin/INPUT index b1359b82a1..5028760617 100644 --- a/tests/04_FF/04_LJ_Langevin/INPUT +++ b/tests/04_FF/04_LJ_Langevin/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type langevin -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type langevin +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (Langevin) -md_damp 10 +md_damp 10 diff --git a/tests/04_FF/05_LJ_MSST/INPUT b/tests/04_FF/05_LJ_MSST/INPUT index a8402a55f7..66e31bf134 100644 --- a/tests/04_FF/05_LJ_MSST/INPUT +++ b/tests/04_FF/05_LJ_MSST/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type msst -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type msst +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (MSST) -msst_qmass 200 -msst_vel 0.028 -msst_vis 0.3 +msst_qmass 200 +msst_vel 0.028 +msst_vis 0.3 diff --git a/tests/04_FF/06_LJ_NHC_NVT/INPUT b/tests/04_FF/06_LJ_NHC_NVT/INPUT index 2ac541fca8..55373c1e5a 100644 --- a/tests/04_FF/06_LJ_NHC_NVT/INPUT +++ b/tests/04_FF/06_LJ_NHC_NVT/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 -md_tlast 300 -md_tchain 3 -md_tfreq 0.01 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 +md_tlast 300 +md_tchain 3 +md_tfreq 0.01 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/07_LJ_NPT_aniso_none/INPUT b/tests/04_FF/07_LJ_NPT_aniso_none/INPUT index 315f0d335a..bdc2602684 100644 --- a/tests/04_FF/07_LJ_NPT_aniso_none/INPUT +++ b/tests/04_FF/07_LJ_NPT_aniso_none/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple none -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple none +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT b/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT index 246b0f6979..10cb899f9f 100644 --- a/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT +++ b/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple xy -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple xy +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT b/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT index 33d21ffbe9..6d64a221b5 100644 --- a/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT +++ b/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple xz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple xz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/101_NEP_HfO2/INPUT b/tests/04_FF/101_NEP_HfO2/INPUT index 9265e9d3a2..391b4ae66c 100644 --- a/tests/04_FF/101_NEP_HfO2/INPUT +++ b/tests/04_FF/101_NEP_HfO2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +pseudo_dir ../../PP_ORB -esolver_type nep -pot_file ../../PP_ORB/nep_hfo2.txt +esolver_type nep +pot_file ../../PP_ORB/nep_hfo2.txt -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 4 -md_type npt -md_dt 1 -md_tfirst 300 -md_thermostat nhc -md_dumpfreq 1 -md_seed 1 +md_nstep 4 +md_type npt +md_dt 1 +md_tfirst 300 +md_thermostat nhc +md_dumpfreq 1 +md_seed 1 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT b/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT index df5f47d646..59f89816bd 100644 --- a/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT +++ b/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple yz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple yz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/11_LJ_NPT_iso/INPUT b/tests/04_FF/11_LJ_NPT_iso/INPUT index aad17dcbf7..5d8b0106f7 100644 --- a/tests/04_FF/11_LJ_NPT_iso/INPUT +++ b/tests/04_FF/11_LJ_NPT_iso/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode iso -md_pcouple xyz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode iso +md_pcouple xyz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/12_LJ_NPT_tri/INPUT b/tests/04_FF/12_LJ_NPT_tri/INPUT index 566b964a6e..83305060ef 100644 --- a/tests/04_FF/12_LJ_NPT_tri/INPUT +++ b/tests/04_FF/12_LJ_NPT_tri/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode tri -md_pcouple none -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode tri +md_pcouple none +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/13_LJ_NVE/INPUT b/tests/04_FF/13_LJ_NVE/INPUT index 0f2e033e63..522d07f4f3 100644 --- a/tests/04_FF/13_LJ_NVE/INPUT +++ b/tests/04_FF/13_LJ_NVE/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 161 -md_type nve -md_dt 1 -md_tfirst 300 +md_nstep 161 +md_type nve +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 -md_restart 1 -read_file_dir . +md_restart 1 +read_file_dir . diff --git a/tests/04_FF/14_LJ_rescale_v/INPUT b/tests/04_FF/14_LJ_rescale_v/INPUT index 54cfab3c71..5915109bea 100644 --- a/tests/04_FF/14_LJ_rescale_v/INPUT +++ b/tests/04_FF/14_LJ_rescale_v/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 15 -md_type nvt -md_dt 1 -md_tfirst 300 -md_restart 1 -init_vel 1 +md_nstep 15 +md_type nvt +md_dt 1 +md_tfirst 300 +md_restart 1 +init_vel 1 #Parameters (thermostat) -md_thermostat rescale_v -md_nraise 2 +md_thermostat rescale_v +md_nraise 2 diff --git a/tests/04_FF/15_LJ_rescaling/INPUT b/tests/04_FF/15_LJ_rescaling/INPUT index 0a83481e79..b551b27402 100644 --- a/tests/04_FF/15_LJ_rescaling/INPUT +++ b/tests/04_FF/15_LJ_rescaling/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat rescaling -md_tolerance 0 +md_thermostat rescaling +md_tolerance 0 diff --git a/tests/04_FF/16_LJ_RE_rule1/INPUT b/tests/04_FF/16_LJ_RE_rule1/INPUT index 8bb25f691f..327bf75a49 100644 --- a/tests/04_FF/16_LJ_RE_rule1/INPUT +++ b/tests/04_FF/16_LJ_RE_rule1/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/17_LJ_CR_multi_ele/INPUT b/tests/04_FF/17_LJ_CR_multi_ele/INPUT index c2e180ed63..838606b33c 100644 --- a/tests/04_FF/17_LJ_CR_multi_ele/INPUT +++ b/tests/04_FF/17_LJ_CR_multi_ele/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation cell-relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation cell-relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 0.03 -lj_sigma 3.4 3.5 3.6 +esolver_type lj +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 0.03 +lj_sigma 3.4 3.5 3.6 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -stress_thr 0.1 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +stress_thr 0.1 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/18_LJ_single_rule2/INPUT b/tests/04_FF/18_LJ_single_rule2/INPUT index b84a77ac21..de52751200 100644 --- a/tests/04_FF/18_LJ_single_rule2/INPUT +++ b/tests/04_FF/18_LJ_single_rule2/INPUT @@ -1,15 +1,15 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation scf +suffix autotest +calculation scf #Parameters (esolver) -esolver_type lj -lj_eshift true -lj_rule 2 -lj_rcut 8.5 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_eshift true +lj_rule 2 +lj_rcut 8.5 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/19_LJ_RE_stop/INPUT b/tests/04_FF/19_LJ_RE_stop/INPUT index 8bb25f691f..327bf75a49 100644 --- a/tests/04_FF/19_LJ_RE_stop/INPUT +++ b/tests/04_FF/19_LJ_RE_stop/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/20_LJ_dry_run/INPUT b/tests/04_FF/20_LJ_dry_run/INPUT index d5d5105486..0d0b450f61 100644 --- a/tests/04_FF/20_LJ_dry_run/INPUT +++ b/tests/04_FF/20_LJ_dry_run/INPUT @@ -1,15 +1,15 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax +suffix autotest +calculation relax #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 0 +relax_new 1 +relax_nmax 0 diff --git a/tests/04_FF/50_DP_Al/INPUT b/tests/04_FF/50_DP_Al/INPUT index e67b738de4..f982962b56 100644 --- a/tests/04_FF/50_DP_Al/INPUT +++ b/tests/04_FF/50_DP_Al/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +pseudo_dir ../../PP_ORB -esolver_type dp -pot_file ../../PP_ORB/Al-SCAN.pb +esolver_type dp +pot_file ../../PP_ORB/Al-SCAN.pb -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 4 -md_type msst -md_dt 1 -md_tfirst 200 -md_dumpfreq 1 -md_restartfreq 1 +md_nstep 4 +md_type msst +md_dt 1 +md_tfirst 200 +md_dumpfreq 1 +md_restartfreq 1 -msst_qmass 200 -msst_vel 0.028 -msst_vis 0.3 +msst_qmass 200 +msst_vel 0.028 +msst_vis 0.3 -init_vel 1 +init_vel 1 diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT index 24e0683c81..98b4a5fabc 100644 --- a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -esolver_type tddft -calculation md -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +esolver_type tddft +calculation md +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx -md_nstep 3 -estep_per_md 1 +ks_solver scalapack_gvx +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Paramter (MD) -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT index b2de466abb..0837320368 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 5 +nbands 10 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Paramters (Output) -out_dipole 1 -out_wfc_lcao 1 -out_app_flag 0 +out_dipole 1 +out_wfc_lcao 1 +out_app_flag 0 #Parameters (MD) -md_nstep 3 -estep_per_md 1 -md_type nve -md_dt 0.01 -init_vel 1 +md_nstep 3 +estep_per_md 1 +md_type nve +md_dt 0.01 +init_vel 1 diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT index c7a118e2a4..9884b99af8 100644 --- a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 10 -ecutwfc 20 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 10 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Paramter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 2*1 4*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT index e14e17b1a3..4c637ea472 100644 --- a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 +nbands 10 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 1*1 1*0 1*1 3*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT index acf4887281..3716b8d081 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT @@ -1,52 +1,52 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_nstep 4 -estep_per_md 1 -md_type nve -md_dt 0.05 -init_vel 1 +md_nstep 4 +estep_per_md 1 +md_type nve +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 #Parameter (Gauss external field) -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 #Parameter (print out information) -out_current 1 -out_current_k 1 +out_current 1 +out_current_k 1 diff --git a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT index 0044bf39af..4501e1e8ec 100644 --- a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT +++ b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 2 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 22.13 -td_gauss_phase 0.0 -td_gauss_sigma 30.0 -td_gauss_t0 0.0 -td_gauss_amp 0.25 +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT index d0840a04df..02e726300f 100644 --- a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT +++ b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 -td_edm 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 +td_edm 1 diff --git a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT index f08a94a5d2..2e6e85d7e3 100644 --- a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT +++ b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # rt-TDDFT key parameters -calculation md -esolver_type tddft -gamma_only 0 # multiple k points -md_type nve -md_dt 0.05 # MD time step -md_nstep 3 # number of MD steps -estep_per_md 1 -init_vel 1 # initial velocity +calculation md +esolver_type tddft +gamma_only 0 # multiple k points +md_type nve +md_dt 0.05 # MD time step +md_nstep 3 # number of MD steps +estep_per_md 1 +init_vel 1 # initial velocity # occupations of bands -nbands 5 # number of bands -ocp 1 # set band occupations -ocp_set 1*1 1*1 3*0 +nbands 5 # number of bands +ocp 1 # set band occupations +ocp_set 1*1 1*1 3*0 # propagator and ecut -td_propagator 2 # ETRS algorithm -ecutwfc 20 -scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao +td_propagator 2 # ETRS algorithm +ecutwfc 20 +scf_nmax 50 +ks_solver scalapack_gvx +basis_type lcao # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 # force and stress -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 # output directory and pp, orbs -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT index 67fceb063b..8102c2f865 100644 --- a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT +++ b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 3 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_heavi_t0 100 -td_heavi_amp 1.0 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT index 15329700dd..75df0cf317 100644 --- a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT +++ b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2*1 -td_stype 0 -td_ttype 2*0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 -td_gauss_amp 2.0 5.0 -td_gauss_phase 2*0.0 -td_gauss_t0 2*0 -td_gauss_sigma 2*30 +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 1.164656 0.029116 +td_gauss_amp 2.0 5.0 +td_gauss_phase 2*0.0 +td_gauss_t0 2*0 +td_gauss_sigma 2*30 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 8216ead07f..488caa564b 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 18 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 18 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 30 +ecutwfc 20 +scf_nmax 30 -ks_solver genelpa +ks_solver genelpa # out_chg 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 8*2 1*1 1*1 8*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT index f34c8de7a1..d560888c7d 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 100 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 100 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Parameter (MD) -md_type nve -md_nstep 2 -estep_per_md 1 -md_dt 0.05 -md_restart 1 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_nstep 2 +estep_per_md 1 +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 -read_file_dir restart -init_wfc file +read_file_dir restart +init_wfc file diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT index edf4a10824..0fe2a5ff75 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 -td_propagator 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 +td_propagator 1 diff --git a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT index 50b3e21f39..77d676e237 100644 --- a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT +++ b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT @@ -1,50 +1,50 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 1 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trape_freq 1.60 -td_trape_phase 0.0 -td_trape_t1 1875 -td_trape_t2 5625 -td_trape_t3 7500 -td_trape_amp 2.74 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT index db7bc89d3a..880ce9901d 100644 --- a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT +++ b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 2 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trigo_freq1 1.164656 -td_trigo_freq2 0.029116 -td_trigo_phase1 0.0 -td_trigo_phase2 0.0 -td_trigo_amp 1.50 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT index 52fb355cfe..667f555469 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 4 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 4 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 1 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 #Parameter (Output) -out_current 1 +out_current 1 diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT index 099ad8be4c..2ac1a015f0 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 1 # 1: velocity gauge -td_ttype 0 # Gaussian type potential -td_tstart 1 # the step electric field starts -td_tend 2 # the step electric field ends -td_gauss_freq 0.32 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 1 -td_gauss_amp 0.01 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -ks_solver scalapack_gvx - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +ks_solver scalapack_gvx + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT index b562b3e03a..dd533ca95f 100644 --- a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 1 -estep_per_md 10 -td_dt 0.005 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 1 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 2 # 2: hybrid gauge -td_ttype 3 # Heaviside type potential -td_tstart 1 # the step electric field starts -td_tend 10 # the step electric field ends -td_heavi_t0 3 -td_heavi_amp 0.05 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -ks_solver scalapack_gvx - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +ks_solver scalapack_gvx + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT b/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT index 99a517e9d9..3116118f0d 100644 --- a/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT +++ b/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 -init_wfc random +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 +init_wfc random -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands_sto 10 +nbands_sto 10 -nche_sto 120 -seed_sto -20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto -20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT b/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT index b77a0ebafc..e9c189cb6e 100644 --- a/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT +++ b/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT b/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT index 6a7b12a9e0..63800c64be 100644 --- a/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/04_PW_SDFT_ALL/INPUT b/tests/06_SDFT/04_PW_SDFT_ALL/INPUT index 3b1ae838aa..dc0dba9e8b 100644 --- a/tests/06_SDFT/04_PW_SDFT_ALL/INPUT +++ b/tests/06_SDFT/04_PW_SDFT_ALL/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -emax_sto 23.5079108951 -emin_sto -4.40353816868 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +emax_sto 23.5079108951 +emin_sto -4.40353816868 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT b/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT index bd98327e54..857fcab3e7 100644 --- a/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT +++ b/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_stress 1 -cal_force 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_stress 1 +cal_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 4 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 4 +init_vel 1 diff --git a/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT index f87bca6141..2c8f0cb7d5 100644 --- a/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 4 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 4 +init_vel 1 diff --git a/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT b/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT index 9ba59243ec..56c09692b2 100644 --- a/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT +++ b/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 90 -seed_sto 20000 -emax_sto 23.5079108951 -emin_sto -4.40353816868 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 90 +seed_sto 20000 +emax_sto 23.5079108951 +emin_sto -4.40353816868 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 3 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 3 +init_vel 1 diff --git a/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT index 29c0f4e647..a2a137f049 100644 --- a/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT +++ b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 2 +kpar 2 +bndpar 2 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT index 73dfe5798e..258722bf05 100644 --- a/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT +++ b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 3 -nbands_sto all +nbands 3 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT index 52ec558c61..05687aebe1 100644 --- a/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT +++ b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT index 73ce0b7514..a4598104a5 100644 --- a/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT index dc7807efb9..be527289f8 100644 --- a/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT +++ b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -ks_solver bpcg -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +ks_solver bpcg +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 5 -nbands_sto 11 +nbands 5 +nbands_sto 11 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT index f9832d5a23..d2c23a23f2 100644 --- a/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT +++ b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT index f720f7b1e8..b9d05e13a6 100644 --- a/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT +++ b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT @@ -1,38 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -symmetry 0 -pseudo_dir ../../PP_ORB -pw_seed 1 +symmetry 0 +pseudo_dir ../../PP_ORB +pw_seed 1 -nbands 10 -nbands_sto 10 +nbands 10 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 2 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 2 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT index b02d063237..8739418300 100644 --- a/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT +++ b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT @@ -1,36 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/16_PW_KG_100/INPUT b/tests/06_SDFT/16_PW_KG_100/INPUT index a51bb74d94..da5ce4d012 100644 --- a/tests/06_SDFT/16_PW_KG_100/INPUT +++ b/tests/06_SDFT/16_PW_KG_100/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft +suffix autotest +calculation scf +esolver_type sdft -nbands 100 -nbands_sto 0 #execute KSDFT -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 +nbands 100 +nbands_sto 0 #execute KSDFT +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 diff --git a/tests/06_SDFT/17_PW_NLKG_100/INPUT b/tests/06_SDFT/17_PW_NLKG_100/INPUT index 06d7f7c673..7480e08c5b 100644 --- a/tests/06_SDFT/17_PW_NLKG_100/INPUT +++ b/tests/06_SDFT/17_PW_NLKG_100/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_smear 2 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 1 +cal_cond 1 +cond_smear 2 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 1 diff --git a/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT b/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT index 7427b20472..94bac3bd35 100644 --- a/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT +++ b/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -read_file_dir ./ -init_chg file +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +read_file_dir ./ +init_chg file #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 diff --git a/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT b/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT index 3e5e9202bb..e609be5466 100644 --- a/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT +++ b/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 - -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 1 -bndpar 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 + +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 1 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -out_dos 1 -dos_emin_ev -20 -dos_emax_ev 100 -dos_edelta_ev 0.1 -dos_sigma 4 -dos_nche 240 -npart_sto 2 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 + +out_dos 1 +dos_emin_ev -20 +dos_emax_ev 100 +dos_edelta_ev 0.1 +dos_sigma 4 +dos_nche 240 +npart_sto 2 diff --git a/tests/06_SDFT/20_PW_SDOS_MALL/INPUT b/tests/06_SDFT/20_PW_SDOS_MALL/INPUT index acf7d5265d..d8a9bf4a6b 100644 --- a/tests/06_SDFT/20_PW_SDOS_MALL/INPUT +++ b/tests/06_SDFT/20_PW_SDOS_MALL/INPUT @@ -1,44 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -esolver_type sdft -method_sto 1 - -nbands 10 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -bndpar 2 +suffix autotest +calculation nscf +esolver_type sdft +method_sto 1 + +nbands 10 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 20 -read_file_dir ./ -init_chg file +ecutwfc 20 +read_file_dir ./ +init_chg file #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -out_dos 1 -dos_emin_ev -20 -dos_emax_ev 100 -dos_edelta_ev 0.1 -dos_sigma 4 -dos_nche 240 - +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 + +out_dos 1 +dos_emin_ev -20 +dos_emax_ev 100 +dos_edelta_ev 0.1 +dos_sigma 4 +dos_nche 240 diff --git a/tests/06_SDFT/21_PW_SKG_10D10S/INPUT b/tests/06_SDFT/21_PW_SKG_10D10S/INPUT index 7659e98ff6..5ad3ef4e69 100644 --- a/tests/06_SDFT/21_PW_SKG_10D10S/INPUT +++ b/tests/06_SDFT/21_PW_SKG_10D10S/INPUT @@ -1,46 +1,46 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -esolver_type sdft -method_sto 2 +suffix autotest +calculation nscf +esolver_type sdft +method_sto 2 -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 2 -bndpar 2 -out_chg 0 -init_chg file -read_file_dir ./ +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 2 +bndpar 2 +out_chg 0 +init_chg file +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 -symmetry_prec 1e-5 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 +symmetry_prec 1e-5 diff --git a/tests/06_SDFT/22_PW_SKG_ALL/INPUT b/tests/06_SDFT/22_PW_SKG_ALL/INPUT index e2201f982a..c28d1d9335 100644 --- a/tests/06_SDFT/22_PW_SKG_ALL/INPUT +++ b/tests/06_SDFT/22_PW_SKG_ALL/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -nbands 0 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 1 -bndpar 2 +nbands 0 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 1 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 16 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 0 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 16 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 0 +cond_nonlocal 0 diff --git a/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT b/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT index 0c5e85cc6d..502e54e1c9 100644 --- a/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT +++ b/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 1 -bndpar 2 -out_chg 0 -read_file_dir ./ +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 1 +bndpar 2 +out_chg 0 +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 5 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 5 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 4 -cond_nonlocal 1 -symmetry_prec 1e-5 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 4 +cond_nonlocal 1 +symmetry_prec 1e-5 diff --git a/tests/07_OFDFT/01_OF_OP_CG1/INPUT b/tests/07_OFDFT/01_OF_OP_CG1/INPUT index f0b98a58a6..18c42c7691 100644 --- a/tests/07_OFDFT/01_OF_OP_CG1/INPUT +++ b/tests/07_OFDFT/01_OF_OP_CG1/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method cg1 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method cg1 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/02_OF_OP_CG2/INPUT b/tests/07_OFDFT/02_OF_OP_CG2/INPUT index c80a4a1f96..b020c023df 100644 --- a/tests/07_OFDFT/02_OF_OP_CG2/INPUT +++ b/tests/07_OFDFT/02_OF_OP_CG2/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method cg2 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method cg2 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/03_OF_OP_TN/INPUT b/tests/07_OFDFT/03_OF_OP_TN/INPUT index 0374036b70..17786c5ffb 100644 --- a/tests/07_OFDFT/03_OF_OP_TN/INPUT +++ b/tests/07_OFDFT/03_OF_OP_TN/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT index e92ee00849..bb013c5c6b 100644 --- a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT +++ b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft -ntype 1 -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 +suffix autotest +calculation scf +esolver_type ofdft +ntype 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 200 +ecutwfc 20 +scf_nmax 200 #OFDFT -of_kinetic cpn5 -of_method tn -of_conv energy -of_tole 2e-6 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic cpn5 +of_method tn +of_conv energy +of_tole 2e-6 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw -of_ml_device cpu +basis_type pw +of_ml_device cpu # of_ml_feg 3 # of_ml_nkernel 5 # of_ml_chi_xi 0.6 0.8 1.0 1.5 3.0 diff --git a/tests/07_OFDFT/05_OF_KE_LKT/INPUT b/tests/07_OFDFT/05_OF_KE_LKT/INPUT index f1c65473a4..1e74214c75 100644 --- a/tests/07_OFDFT/05_OF_KE_LKT/INPUT +++ b/tests/07_OFDFT/05_OF_KE_LKT/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic lkt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic lkt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/06_OF_KE_MPN/INPUT b/tests/07_OFDFT/06_OF_KE_MPN/INPUT index aca1a6227d..e846e2ce17 100644 --- a/tests/07_OFDFT/06_OF_KE_MPN/INPUT +++ b/tests/07_OFDFT/06_OF_KE_MPN/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 100 -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +ecutwfc 20 +scf_nmax 100 +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE #Parameters (3.Basis) -basis_type pw +basis_type pw #OFDFT -of_kinetic mpn -of_ml_device cpu +of_kinetic mpn +of_ml_device cpu #of_ml_chi_xi 1 #of_ml_chi_p 0.2 @@ -31,4 +31,4 @@ of_ml_device cpu #of_ml_tanhxi_nl 1 #of_ml_tanhp 1 #of_ml_tanhp_nl 1 -#of_ml_feg 3 \ No newline at end of file +#of_ml_feg 3 diff --git a/tests/07_OFDFT/07_OF_KE_TF/INPUT b/tests/07_OFDFT/07_OF_KE_TF/INPUT index 9f4014c61b..d3b3c66845 100644 --- a/tests/07_OFDFT/07_OF_KE_TF/INPUT +++ b/tests/07_OFDFT/07_OF_KE_TF/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic tf -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic tf +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/08_OF_KE_TF+/INPUT b/tests/07_OFDFT/08_OF_KE_TF+/INPUT index 2371599920..e8a9f2c126 100644 --- a/tests/07_OFDFT/08_OF_KE_TF+/INPUT +++ b/tests/07_OFDFT/08_OF_KE_TF+/INPUT @@ -1,30 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic tf+ -of_vw_weight 0.111111111 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic tf+ +of_vw_weight 0.111111111 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/09_OF_KE_WT/INPUT b/tests/07_OFDFT/09_OF_KE_WT/INPUT index c5ddddea3c..457d4ac9a5 100644 --- a/tests/07_OFDFT/09_OF_KE_WT/INPUT +++ b/tests/07_OFDFT/09_OF_KE_WT/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/10_OF_KE_vW/INPUT b/tests/07_OFDFT/10_OF_KE_vW/INPUT index 6f2fa257d0..7bbbf196ef 100644 --- a/tests/07_OFDFT/10_OF_KE_vW/INPUT +++ b/tests/07_OFDFT/10_OF_KE_vW/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_nmax 50 +ecutwfc 60 +scf_nmax 50 #OFDFT -of_kinetic vw -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic vw +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/11_OF_TF_weight/INPUT b/tests/07_OFDFT/11_OF_TF_weight/INPUT index 09e0eac947..f0648b5acb 100644 --- a/tests/07_OFDFT/11_OF_TF_weight/INPUT +++ b/tests/07_OFDFT/11_OF_TF_weight/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_tf_weight 1.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_tf_weight 1.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/12_OF_WT_HOLD/INPUT b/tests/07_OFDFT/12_OF_WT_HOLD/INPUT index 575db79b70..16edfaa168 100644 --- a/tests/07_OFDFT/12_OF_WT_HOLD/INPUT +++ b/tests/07_OFDFT/12_OF_WT_HOLD/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_hold_rho0 1 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_hold_rho0 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/13_OF_WT_RHO0/INPUT b/tests/07_OFDFT/13_OF_WT_RHO0/INPUT index f1d8e39f85..6477d95707 100644 --- a/tests/07_OFDFT/13_OF_WT_RHO0/INPUT +++ b/tests/07_OFDFT/13_OF_WT_RHO0/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_wt_rho0 1 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_wt_rho0 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT b/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT index e052c49bd3..932ba0616d 100644 --- a/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT +++ b/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT @@ -1,30 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_wt_alpha 0.9333333333333333 -of_wt_beta 0.7333333333333333 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_wt_alpha 0.9333333333333333 +of_wt_beta 0.7333333333333333 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/15_OF_WT_readKernel/INPUT b/tests/07_OFDFT/15_OF_WT_readKernel/INPUT index 7c1c1d4771..afd5fd2b52 100644 --- a/tests/07_OFDFT/15_OF_WT_readKernel/INPUT +++ b/tests/07_OFDFT/15_OF_WT_readKernel/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_read_kernel 1 -of_kernel_file kernel.txt +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_read_kernel 1 +of_kernel_file kernel.txt #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/16_OF_vW_weight/INPUT b/tests/07_OFDFT/16_OF_vW_weight/INPUT index acf01a7db8..cf56a13509 100644 --- a/tests/07_OFDFT/16_OF_vW_weight/INPUT +++ b/tests/07_OFDFT/16_OF_vW_weight/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_vw_weight 1.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_vw_weight 1.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/17_OF_CO_Energy/INPUT b/tests/07_OFDFT/17_OF_CO_Energy/INPUT index 33b054603f..54697e9f9e 100644 --- a/tests/07_OFDFT/17_OF_CO_Energy/INPUT +++ b/tests/07_OFDFT/17_OF_CO_Energy/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #cal_force 1 #test_force 1 #cal_stress 1 #test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-8 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-8 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/18_OF_CO_Potential/INPUT b/tests/07_OFDFT/18_OF_CO_Potential/INPUT index 2f0a158a2c..198927a4fa 100644 --- a/tests/07_OFDFT/18_OF_CO_Potential/INPUT +++ b/tests/07_OFDFT/18_OF_CO_Potential/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_nmax 50 +ecutwfc 30 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv potential -of_tolp 1e-7 +of_kinetic wt +of_method tn +of_conv potential +of_tolp 1e-7 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT b/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT index 6a05a0e796..e46298944d 100644 --- a/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT +++ b/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT @@ -1,23 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_nmax 50 +ecutwfc 30 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 0 +of_kinetic wt +of_method tn +of_full_pw 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT b/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT index 18bd998ada..3a12574499 100644 --- a/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT +++ b/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT b/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT index ce92eb9a09..6e0db632dd 100644 --- a/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT +++ b/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 2 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 2 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/22_OF_LibxcPBE/INPUT b/tests/07_OFDFT/22_OF_LibxcPBE/INPUT index a13b1bfaac..892e6b4906 100644 --- a/tests/07_OFDFT/22_OF_LibxcPBE/INPUT +++ b/tests/07_OFDFT/22_OF_LibxcPBE/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE \ No newline at end of file +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE diff --git a/tests/07_OFDFT/23_OF_LPS/INPUT b/tests/07_OFDFT/23_OF_LPS/INPUT index 1424de11fc..7f60d8c693 100644 --- a/tests/07_OFDFT/23_OF_LPS/INPUT +++ b/tests/07_OFDFT/23_OF_LPS/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-10 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-10 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/07_OFDFT/24_OF_out_elf/INPUT b/tests/07_OFDFT/24_OF_out_elf/INPUT index 94b23cd9d1..ed5a839613 100644 --- a/tests/07_OFDFT/24_OF_out_elf/INPUT +++ b/tests/07_OFDFT/24_OF_out_elf/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_elf 1 +out_elf 1 diff --git a/tests/07_OFDFT/25_OF_MD_LDA/INPUT b/tests/07_OFDFT/25_OF_MD_LDA/INPUT index 8a37804625..f859f72dff 100644 --- a/tests/07_OFDFT/25_OF_MD_LDA/INPUT +++ b/tests/07_OFDFT/25_OF_MD_LDA/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ofdft +suffix autotest +calculation md +esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -md_restart 0 -md_type nvt -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nvt +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT b/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT index e27257cee5..99034663a6 100644 --- a/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT +++ b/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ofdft +suffix autotest +calculation md +esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -md_restart 0 -md_type nvt -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nvt +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE diff --git a/tests/07_OFDFT/27_OF_CR_LDA/INPUT b/tests/07_OFDFT/27_OF_CR_LDA/INPUT index b7baed4110..1faf123ec6 100644 --- a/tests/07_OFDFT/27_OF_CR_LDA/INPUT +++ b/tests/07_OFDFT/27_OF_CR_LDA/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation cell-relax -esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 +suffix autotest +calculation cell-relax +esolver_type ofdft +pseudo_dir ../../PP_ORB +pseudo_rcut 16 #out_stru 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 100 +ecutwfc 20 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -relax_nmax 5 +relax_nmax 5 diff --git a/tests/07_OFDFT/28_OF_KE_XWM/INPUT b/tests/07_OFDFT/28_OF_KE_XWM/INPUT index 50408c9273..c16f16cc03 100644 --- a/tests/07_OFDFT/28_OF_KE_XWM/INPUT +++ b/tests/07_OFDFT/28_OF_KE_XWM/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic xwm -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic xwm +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/29_OF_XWM_para/INPUT b/tests/07_OFDFT/29_OF_XWM_para/INPUT index b8d23401f2..c58ecba4ea 100644 --- a/tests/07_OFDFT/29_OF_XWM_para/INPUT +++ b/tests/07_OFDFT/29_OF_XWM_para/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic xwm -of_xwm_rho_ref 0.01 -of_xwm_kappa 0.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic xwm +of_xwm_rho_ref 0.01 +of_xwm_kappa 0.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/30_TDOFDFT_Al/INPUT b/tests/07_OFDFT/30_TDOFDFT_Al/INPUT index 6201da0767..8c5bc4f8b9 100644 --- a/tests/07_OFDFT/30_TDOFDFT_Al/INPUT +++ b/tests/07_OFDFT/30_TDOFDFT_Al/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT b/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT index 255850ba96..0e8a48f680 100644 --- a/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT +++ b/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 1 -of_mcd_alpha 1.0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 1 +of_mcd_alpha 1.0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT b/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT index 4ed6311b27..cfccd2470f 100644 --- a/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT +++ b/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 1 -of_mcd_alpha 2.0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 1 +of_mcd_alpha 2.0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/33_OF_out_chg/INPUT b/tests/07_OFDFT/33_OF_out_chg/INPUT index f2e9b6a262..443eb7305c 100644 --- a/tests/07_OFDFT/33_OF_out_chg/INPUT +++ b/tests/07_OFDFT/33_OF_out_chg/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_chg 1 \ No newline at end of file +out_chg 1 diff --git a/tests/08_EXX/01_GO_S1_HSE/INPUT b/tests/08_EXX/01_GO_S1_HSE/INPUT index 152ee6b330..81569c598f 100644 --- a/tests/08_EXX/01_GO_S1_HSE/INPUT +++ b/tests/08_EXX/01_GO_S1_HSE/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/02_GO_S2_HSE/INPUT b/tests/08_EXX/02_GO_S2_HSE/INPUT index c93a53a8ae..e68c466ca7 100644 --- a/tests/08_EXX/02_GO_S2_HSE/INPUT +++ b/tests/08_EXX/02_GO_S2_HSE/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/03_KP_S4_HSE/INPUT b/tests/08_EXX/03_KP_S4_HSE/INPUT index cd1ef415d8..56e2c0f499 100644 --- a/tests/08_EXX/03_KP_S4_HSE/INPUT +++ b/tests/08_EXX/03_KP_S4_HSE/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 4 -lspinorb 1 -noncolin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 4 +lspinorb 1 +noncolin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT b/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT index a03bc062e8..80723d67a8 100644 --- a/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT +++ b/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry -1 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 0 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 0 diff --git a/tests/08_EXX/05_GO_RE_HSE/INPUT b/tests/08_EXX/05_GO_RE_HSE/INPUT index 1232a8e0de..54ecd2a783 100644 --- a/tests/08_EXX/05_GO_RE_HSE/INPUT +++ b/tests/08_EXX/05_GO_RE_HSE/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation relax +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 -relax_nmax 2 +scf_nmax 100 +relax_nmax 2 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hsE -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hsE +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/06_KP_MD_HSE/INPUT b/tests/08_EXX/06_KP_MD_HSE/INPUT index 327d987f4c..ce89ab2dde 100644 --- a/tests/08_EXX/06_KP_MD_HSE/INPUT +++ b/tests/08_EXX/06_KP_MD_HSE/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation md +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (9.Molecular dynamics) -md_type nve -md_nstep 3 -md_dt 1 -md_tfirst 300 +md_type nve +md_nstep 3 +md_dt 1 +md_tfirst 300 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/07_KP_CR_HSE/INPUT b/tests/08_EXX/07_KP_CR_HSE/INPUT index 27e3eb61d8..17e153ded6 100644 --- a/tests/08_EXX/07_KP_CR_HSE/INPUT +++ b/tests/08_EXX/07_KP_CR_HSE/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 -calculation cell-relax -relax_nmax 2 +calculation cell-relax +relax_nmax 2 #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/08_KP_HSE_symm/INPUT b/tests/08_EXX/08_KP_HSE_symm/INPUT index aa98760d7a..a3faa405e5 100644 --- a/tests/08_EXX/08_KP_HSE_symm/INPUT +++ b/tests/08_EXX/08_KP_HSE_symm/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry 1 -gamma_only 0 -nspin 1 +suffix autotest +symmetry 1 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf -cal_force 1 -cal_stress 1 +calculation scf +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-4 -exx_c_threshold 1E-4 -exx_v_threshold 1 -exx_dm_threshold 1E-4 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 3 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/09_KP_HSE_comp/INPUT b/tests/08_EXX/09_KP_HSE_comp/INPUT index c1bcc5c5cc..ceea722e10 100644 --- a/tests/08_EXX/09_KP_HSE_comp/INPUT +++ b/tests/08_EXX/09_KP_HSE_comp/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry -1 -gamma_only 0 -nspin 1 +suffix autotest +symmetry -1 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-5 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-5 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 0 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_real_number 0 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/10_KP_HF/INPUT b/tests/08_EXX/10_KP_HF/INPUT index 9e7990ac1c..ea53e4110d 100644 --- a/tests/08_EXX/10_KP_HF/INPUT +++ b/tests/08_EXX/10_KP_HF/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hf -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hf +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/11_KP_PBE0/INPUT b/tests/08_EXX/11_KP_PBE0/INPUT index fdf3f3c4db..9f35cbc982 100644 --- a/tests/08_EXX/11_KP_PBE0/INPUT +++ b/tests/08_EXX/11_KP_PBE0/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional pbe0 -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional pbe0 +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/12_KP_OXC/INPUT b/tests/08_EXX/12_KP_OXC/INPUT index 1b3f014ab2..90aec1200f 100644 --- a/tests/08_EXX/12_KP_OXC/INPUT +++ b/tests/08_EXX/12_KP_OXC/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_mat_xc 1 -out_eband_terms 1 -ks_solver scalapack_gvx +out_mat_xc 1 +out_eband_terms 1 +ks_solver scalapack_gvx -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-2 -exx_c_threshold 1E-2 -exx_v_threshold 1 -exx_dm_threshold 1E-2 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-2 +exx_c_threshold 1E-2 +exx_v_threshold 1 +exx_dm_threshold 1E-2 exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 1 +exx_separate_loop 1 +exx_hybrid_step 1 diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT index 421c087953..4e2699a5b9 100644 --- a/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional cam_pbeh -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional cam_pbeh +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/51_GO_LR/INPUT b/tests/08_EXX/51_GO_LR/INPUT index 38476bd933..df3c352eb4 100644 --- a/tests/08_EXX/51_GO_LR/INPUT +++ b/tests/08_EXX/51_GO_LR/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-3 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-3 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -lr_nstates 2 -xc_kernel lda -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel lda +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 \ No newline at end of file +abs_broadening 0.01 diff --git a/tests/08_EXX/52_GO_LR_PBE/INPUT b/tests/08_EXX/52_GO_LR_PBE/INPUT index c2ddd36882..9641538f48 100644 --- a/tests/08_EXX/52_GO_LR_PBE/INPUT +++ b/tests/08_EXX/52_GO_LR_PBE/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-3 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-3 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -lr_nstates 2 -xc_kernel pbe -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel pbe +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 \ No newline at end of file +abs_broadening 0.01 diff --git a/tests/08_EXX/53_GO_LR_HF/INPUT b/tests/08_EXX/53_GO_LR_HF/INPUT index 05bfb23a1e..5fbb2944db 100644 --- a/tests/08_EXX/53_GO_LR_HF/INPUT +++ b/tests/08_EXX/53_GO_LR_HF/INPUT @@ -1,4 +1,4 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) suffix autotest pseudo_dir ../../../tests/PP_ORB @@ -12,10 +12,10 @@ nspin 2 ecutwfc 10 scf_thr 1e-7 scf_nmax 20 -exx_hybrid_step 1 +exx_hybrid_step 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao gamma_only 1 #Parameters (4.Smearing) @@ -28,21 +28,21 @@ mixing_beta 0.4 mixing_gg0 0 # DFT Funcitonal Hartree-Fock -dft_functional hf -exx_real_number 1 -exx_ccp_rmesh_times 1 +dft_functional hf +exx_real_number 1 +exx_ccp_rmesh_times 1 # Parameters of Linear Response TDDFT -lr_nstates 2 -xc_kernel hf -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel hf +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 # energy solver for LR-TDDFT -esolver_type ks-lr +esolver_type ks-lr -nocc 4 -nvirt 2 +nocc 4 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 +abs_broadening 0.01 diff --git a/tests/08_EXX/54_GO_ULR_HF/INPUT b/tests/08_EXX/54_GO_ULR_HF/INPUT index 35b206c9b1..6c3da3549a 100644 --- a/tests/08_EXX/54_GO_ULR_HF/INPUT +++ b/tests/08_EXX/54_GO_ULR_HF/INPUT @@ -1,44 +1,44 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 20 -exx_hybrid_step 1 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 20 +exx_hybrid_step 1 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -dft_functional hf -exx_real_number 1 -exx_ccp_rmesh_times 1 +dft_functional hf +exx_real_number 1 +exx_ccp_rmesh_times 1 -lr_nstates 3 -xc_kernel hf -lr_solver lapack -lr_thr 1e-2 -lr_unrestricted 1 -pw_diag_ndim 2 +lr_nstates 3 +xc_kernel hf +lr_solver lapack +lr_thr 1e-2 +lr_unrestricted 1 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 -nocc 2 +nvirt 2 +nocc 2 diff --git a/tests/08_EXX/55_KP_LR/INPUT b/tests/08_EXX/55_KP_LR/INPUT index 80f9424e8e..875aae1968 100644 --- a/tests/08_EXX/55_KP_LR/INPUT +++ b/tests/08_EXX/55_KP_LR/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -lr_nstates 2 # for test/debug, you can try a smaller one like 2 -xc_kernel lda -lr_solver dav_subspace -lr_thr 1e-2 -pw_diag_ndim 4 +lr_nstates 2 # for test/debug, you can try a smaller one like 2 +xc_kernel lda +lr_solver dav_subspace +lr_thr 1e-2 +pw_diag_ndim 4 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 200 600 diff --git a/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT b/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT index 2c6eb8f995..c9d4452cd1 100644 --- a/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT +++ b/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -dft_functional lda +suffix autotest +calculation scf +dft_functional lda -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -cal_force 1 -cal_stress 1 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT b/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT index 755e2a11bd..835f957061 100644 --- a/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT +++ b/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT @@ -1,23 +1,22 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest +INPUT_PARAMETERS +calculation scf +suffix autotest -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 - -cal_force 1 -cal_stress 1 -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 +cal_force 1 +cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT b/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT index 8cb1526c4a..ab5322ec71 100644 --- a/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT +++ b/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md +suffix autotest +calculation md -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 -mixing_restart 1e-3 -mixing_dmr 1 +basis_type lcao +gamma_only 1 +mixing_restart 1e-3 +mixing_dmr 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -cal_force 1 -cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 -md_type nvt -md_nstep 2 -md_dt 1 -md_tfirst 300 -md_tfreq 0.025 -md_tchain 1 +md_type nvt +md_nstep 2 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 +md_tchain 1 diff --git a/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT b/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT index 1231091480..4064c9e606 100644 --- a/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT +++ b/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -dft_functional lda +suffix autotest +calculation md +dft_functional lda -nbands 12 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 12 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0.0 #Parameters (6.File) -deepks_out_labels 0 -deepks_scf 1 -cal_force 1 -cal_stress 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 0 +deepks_scf 1 +cal_force 1 +cal_stress 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -md_type nvt -md_nstep 2 -md_dt 1 -md_tfirst 300 -md_tfreq 0.025 -md_tchain 1 +md_type nvt +md_nstep 2 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 +md_tchain 1 diff --git a/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT b/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT index e2aae04685..f40c52235d 100644 --- a/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT +++ b/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -dft_functional pbe +suffix autotest +calculation nscf +dft_functional pbe -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -cal_force 1 -cal_stress 1 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -init_chg file -out_dos 1 +init_chg file +out_dos 1 diff --git a/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT b/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT index e5490d590f..0a095a7e64 100644 --- a/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT +++ b/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS -calculation nscf -suffix autotest +INPUT_PARAMETERS +calculation nscf +suffix autotest -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -basis_type lcao -dft_functional pbe -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +basis_type lcao +dft_functional pbe +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 1 -cal_stress 1 -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -init_chg file -out_dos 1 \ No newline at end of file +init_chg file +out_dos 1 diff --git a/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT b/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT index d1cce921c3..4dc7e157c9 100644 --- a/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT +++ b/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -relax_method bfgs 2 -relax_nmax 10 -dft_functional pbe +suffix autotest +calculation relax +relax_method bfgs 2 +relax_nmax 10 +dft_functional pbe -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 5e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 5e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 -cal_force 1 -force_thr_ev 1e-4 -cal_stress 1 -stress_thr 1e-7 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_Si_135.ptg +cal_force 1 +force_thr_ev 1e-4 +cal_stress 1 +stress_thr 1e-7 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_Si_135.ptg diff --git a/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT b/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT index 64337f5fdd..6326955803 100644 --- a/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT +++ b/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -relax_method bfgs 2 -relax_nmax 10 -dft_functional pbe +suffix autotest +calculation relax +relax_method bfgs 2 +relax_nmax 10 +dft_functional pbe -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 -cal_force 1 -force_thr_ev 1e-4 -cal_stress 1 -stress_thr 1e-7 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_Si_135.ptg +cal_force 1 +force_thr_ev 1e-4 +cal_stress 1 +stress_thr 1e-7 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_Si_135.ptg diff --git a/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT b/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT index 244b250885..f3b2c8ad30 100644 --- a/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT +++ b/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -cal_force 1 -cal_stress 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 diff --git a/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT b/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT index 6b135bae84..500de565a9 100644 --- a/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT +++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation scf +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0.0 -nbands 18 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0.0 +nbands 18 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 1 -cal_stress 1 -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT index e63ac26817..5e08a1b052 100644 --- a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT +++ b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 1 -deepks_band_range -1 0 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 1 +deepks_band_range -1 0 diff --git a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT index 0e5355765d..7ad7953278 100644 --- a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT +++ b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 2 -deepks_band_range -1 0 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 2 +deepks_band_range -1 0 diff --git a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT index a7293e9d74..9148f4eb20 100644 --- a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT +++ b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 3 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 3 diff --git a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT index 9437c80975..79614a455e 100644 --- a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT +++ b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 1 -deepks_band_range -1 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 1 +deepks_band_range -1 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT index a3c4638b6f..f9950dff40 100644 --- a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT +++ b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 2 -deepks_band_range -1 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 2 +deepks_band_range -1 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT index a1db172bb7..955195a853 100644 --- a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT +++ b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 3 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 3 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT index 097b3e525b..55dc3c779f 100644 --- a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT +++ b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 1 diff --git a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT index 5b25697bfc..99eea24f4d 100644 --- a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT +++ b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 2 diff --git a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT index 097b3e525b..55dc3c779f 100644 --- a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT +++ b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 1 diff --git a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT index 5b25697bfc..99eea24f4d 100644 --- a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT +++ b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 2 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT index ca4032ee9d..4b0fc9e328 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT index be2febd2d5..c5abc4ae5d 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT index ca4032ee9d..4b0fc9e328 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT index be2febd2d5..c5abc4ae5d 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT index 5a6f3b87f4..453b17fec4 100644 --- a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT +++ b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 5e-3 #relatively large to avoid many steps -scf_nmax 50 +ecutwfc 50 +scf_thr 5e-3 #relatively large to avoid many steps +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0 #Parameters (6.File) -deepks_out_labels 1 +deepks_out_labels 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -deepks_out_freq_elec 1 +deepks_out_freq_elec 1 -dft_functional pbe -deepks_out_base lda +dft_functional pbe +deepks_out_base lda diff --git a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT index f2687c0e2b..ab5b0e47b3 100644 --- a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT +++ b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 5e-3 #relatively large to avoid many steps -scf_nmax 50 +ecutwfc 50 +scf_thr 5e-3 #relatively large to avoid many steps +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0 #Parameters (6.File) -deepks_out_labels 1 +deepks_out_labels 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -deepks_out_freq_elec 1 +deepks_out_freq_elec 1 -dft_functional pbe -deepks_out_base lda +dft_functional pbe +deepks_out_base lda diff --git a/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT b/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT index 9da98259c2..49bb547731 100644 --- a/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT +++ b/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 2 +deepks_out_labels 2 -deepks_bandgap 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_bandgap 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -dft_functional lda \ No newline at end of file +dft_functional lda diff --git a/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT b/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT index 253a2b4a00..c9ab42909d 100644 --- a/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT +++ b/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 2 +deepks_out_labels 2 -deepks_bandgap 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_bandgap 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -dft_functional lda \ No newline at end of file +dft_functional lda diff --git a/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT index c0676b867b..3cf927acfa 100644 --- a/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT +++ b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 0 -bessel_descriptor_rcut 2.0 +deepks_out_labels 1 +bessel_descriptor_lmax 0 +bessel_descriptor_rcut 2.0 diff --git a/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT b/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT index 93595ffd33..39b2060b46 100644 --- a/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT +++ b/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 1 -bessel_descriptor_rcut 2.0 +deepks_out_labels 1 +bessel_descriptor_lmax 1 +bessel_descriptor_rcut 2.0 diff --git a/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT b/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT index 8cd4bf65e4..7126cc9cba 100644 --- a/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT +++ b/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 2 -bessel_descriptor_rcut 2 +deepks_out_labels 1 +bessel_descriptor_lmax 2 +bessel_descriptor_rcut 2 diff --git a/tests/09_DeePKS/NO_GO_deepks_UT/INPUT b/tests/09_DeePKS/NO_GO_deepks_UT/INPUT index 9c968267b4..48df2b805f 100644 --- a/tests/09_DeePKS/NO_GO_deepks_UT/INPUT +++ b/tests/09_DeePKS/NO_GO_deepks_UT/INPUT @@ -1 +1 @@ -gamma_only_local 1 +gamma_only_local 1 diff --git a/tests/09_DeePKS/NO_KP_deepks_UT/INPUT b/tests/09_DeePKS/NO_KP_deepks_UT/INPUT index 55e72abe77..60ccf4b955 100644 --- a/tests/09_DeePKS/NO_KP_deepks_UT/INPUT +++ b/tests/09_DeePKS/NO_KP_deepks_UT/INPUT @@ -1 +1 @@ -gamma_only_local 0 +gamma_only_local 0 diff --git a/tests/10_others/01_NP_KP_sp/INPUT b/tests/10_others/01_NP_KP_sp/INPUT index 86c88a85ef..d17654450a 100644 --- a/tests/10_others/01_NP_KP_sp/INPUT +++ b/tests/10_others/01_NP_KP_sp/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao_in_pw -ks_solver lapack +basis_type lcao_in_pw +ks_solver lapack #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/10_others/02_NP_KP_spd/INPUT b/tests/10_others/02_NP_KP_spd/INPUT index 86c88a85ef..d17654450a 100644 --- a/tests/10_others/02_NP_KP_spd/INPUT +++ b/tests/10_others/02_NP_KP_spd/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao_in_pw -ks_solver lapack +basis_type lcao_in_pw +ks_solver lapack #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/10_others/03_Neighbors/INPUT b/tests/10_others/03_Neighbors/INPUT index 6e205ba58f..4c1806df76 100644 --- a/tests/10_others/03_Neighbors/INPUT +++ b/tests/10_others/03_Neighbors/INPUT @@ -1,34 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #nbands 40 -gamma_only 0 +gamma_only 0 -calculation test_neighbour -symmetry 0 +calculation test_neighbour +symmetry 0 #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 #Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -chg_extrap second-order -out_dm 0 - -mixing_type broyden -mixing_beta 0.4 -mixing_ndim 5 +basis_type lcao +chg_extrap second-order +out_dm 0 +mixing_type broyden +mixing_beta 0.4 +mixing_ndim 5 diff --git a/tests/10_others/04_RDMFT_Si2/INPUT b/tests/10_others/04_RDMFT_Si2/INPUT index fcbc78adfa..b918a57737 100644 --- a/tests/10_others/04_RDMFT_Si2/INPUT +++ b/tests/10_others/04_RDMFT_Si2/INPUT @@ -1,33 +1,33 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-5 -scf_nmax 100 -cal_force 0 -cal_stress 0 +ecutwfc 50 +scf_thr 1e-5 +scf_nmax 100 +cal_force 0 +cal_stress 0 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_gg0 0 +mixing_type broyden +mixing_gg0 0 #mixing_beta 0.3 #gamma_only 1 -ks_solver genelpa +ks_solver genelpa #Parameters (6.rdmft) -rdmft 1 +rdmft 1 #dft_functional cwp22 #exx_hse_omega 0.33 #rdmft_power_alpha 0.656 diff --git a/tests/10_others/05_Alllog_filename/INPUT b/tests/10_others/05_Alllog_filename/INPUT index d3d4eb764d..ba620ac521 100644 --- a/tests/10_others/05_Alllog_filename/INPUT +++ b/tests/10_others/05_Alllog_filename/INPUT @@ -1,21 +1,21 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ksdft -md_type nve -md_nstep 4 -symmetry -1 +suffix autotest +calculation md +esolver_type ksdft +md_type nve +md_nstep 4 +symmetry -1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-5 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-5 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_alllog 1 +out_alllog 1 diff --git a/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT index 3a699bcf22..6893f16476 100644 --- a/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT +++ b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 -bndpar 2 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 +bndpar 2 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 -diago_smooth_ethr 1 -use_k_continuity 1 +pw_seed 1 +diago_smooth_ethr 1 +use_k_continuity 1 diff --git a/tests/11_PW_GPU/002_PW_CG_GPU/INPUT b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT index 923b76aa0b..ddcae1a01b 100644 --- a/tests/11_PW_GPU/002_PW_CG_GPU/INPUT +++ b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/003_PW_DA_GPU/INPUT b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT index 52446a770d..88f756cdd8 100644 --- a/tests/11_PW_GPU/003_PW_DA_GPU/INPUT +++ b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver dav -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver dav +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT index eaceb2ad98..a7a490e410 100644 --- a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT +++ b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver dav_subspace -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver dav_subspace +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT index 005b9ec1ff..1575267872 100644 --- a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT +++ b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -device gpu -precision single -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +device gpu +precision single +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT b/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT index bd85c845f0..0636b58b9f 100644 --- a/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT +++ b/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB -device gpu -init_wfc random +device gpu +init_wfc random #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1*1 +out_wfc_norm 1*1 -pw_seed 1 +pw_seed 1 diff --git a/tests/11_PW_GPU/007_PW_OW_GPU/INPUT b/tests/11_PW_GPU/007_PW_OW_GPU/INPUT index bb5e81efe0..c44e78cd62 100644 --- a/tests/11_PW_GPU/007_PW_OW_GPU/INPUT +++ b/tests/11_PW_GPU/007_PW_OW_GPU/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB -device gpu -init_wfc random +device gpu +init_wfc random #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_pw 1 -nspin 1 +out_wfc_pw 1 +nspin 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT index a6d4bf56a3..6b0421dc84 100644 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT @@ -1,26 +1,26 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 30 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver cusolver -device gpu -gamma_only 1 +mixing_type broyden +mixing_beta 0.3 +ks_solver cusolver +device gpu +gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT index b02963f8fe..bff3028330 100644 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT @@ -1,29 +1,29 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 +suffix autotest +calculation scf +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 -ks_solver cusolver -device gpu -gamma_only 1 +cal_force 1 +cal_stress 1 +ks_solver cusolver +device gpu +gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT index e8947e2b18..2caa6ed191 100644 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT index e5f00a390c..0ad826593a 100644 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT index a9c11eca9e..faa58e5ebb 100644 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT index 0f6a5d0ff5..e4977100ef 100644 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT @@ -1,31 +1,31 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 0.0 -mixing_gg0_mag 0.0 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 0.0 +mixing_gg0_mag 0.0 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT index 54fb692742..d4ccc579c3 100644 --- a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT @@ -1,26 +1,26 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 30 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver cusolver -device gpu -gamma_only 0 +mixing_type broyden +mixing_beta 0.3 +ks_solver cusolver +device gpu +gamma_only 0 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT index 69c5ba3cee..5af2b8f671 100644 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 0 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT index 69c5ba3cee..5af2b8f671 100644 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 0 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT index 781dafc4e5..8de580e34e 100644 --- a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT index 3886a0fe37..93ab6ae8a4 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 5 -scf_nmax 50 +ecutwfc 5 +scf_nmax 50 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.01 -init_vel 1 -out_wfc_lcao 1 -out_app_flag 0 +md_type nve +md_dt 0.01 +init_vel 1 +out_wfc_lcao 1 +out_app_flag 0 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT index dd4f653ed9..840942b8ab 100644 --- a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 2*1 4*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT index 12d113cb80..c9dd98111f 100644 --- a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 1*1 1*0 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT index 0d8d5df6b8..b17b7fd015 100644 --- a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT @@ -1,51 +1,51 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 - -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 - -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -md_type nve -md_dt 0.05 -init_vel 1 - -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 4 +estep_per_md 1 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 # Gauss external field -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 # print out information -out_current 1 -out_current_k 1 +out_current 1 +out_current_k 1 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT index 1845443146..5ae85bfe9f 100755 --- a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT @@ -1,48 +1,48 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 22.13 -td_gauss_phase 0.0 -td_gauss_sigma 30.0 -td_gauss_t0 0.0 -td_gauss_amp 0.25 +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT index 2b0dbe03ef..7189489bab 100644 --- a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 -td_edm 1 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 +td_edm 1 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT index 63f1d0b627..78663ce638 100644 --- a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 3 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_heavi_t0 100 -td_heavi_amp 1.0 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT index fff4203905..a360a1a92b 100644 --- a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2*1 -td_stype 0 -td_ttype 2*0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 -td_gauss_amp 2.0 5.0 -td_gauss_phase 2*0.0 -td_gauss_t0 2*0 -td_gauss_sigma 2*30 +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 1.164656 0.029116 +td_gauss_amp 2.0 5.0 +td_gauss_phase 2*0.0 +td_gauss_t0 2*0 +td_gauss_sigma 2*30 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT index 8e4f1020c8..e979da9fe4 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 18 -calculation md -esolver_type tddft +nbands 18 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 30 +ecutwfc 20 +scf_nmax 30 -device gpu -ks_solver cusolver -basis_type lcao +device gpu +ks_solver cusolver +basis_type lcao # out_chg 1 -gamma_only 0 -md_nstep 3 -estep_per_md 1 +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 8*2 1*1 1*1 8*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT index d27fc181e8..ed25241b28 100644 --- a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 100 -scf_nmax 50 +ecutwfc 100 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 2 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -read_file_dir restart -init_wfc file +read_file_dir restart +init_wfc file -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.05 -md_restart 1 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT index 804b26e8e1..fc5787696b 100644 --- a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT @@ -1,48 +1,48 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 1 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trape_freq 1.60 -td_trape_phase 0.0 -td_trape_t1 1875 -td_trape_t2 5625 -td_trape_t3 7500 -td_trape_amp 2.74 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT index c6766d797d..3a42797290 100644 --- a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 2 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trigo_freq1 1.164656 -td_trigo_freq2 0.029116 -td_trigo_phase1 0.0 -td_trigo_phase2 0.0 -td_trigo_amp 1.50 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT index cfc259d049..3b7ea795a3 100644 --- a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 4 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 1 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 -out_current 1 +out_current 1 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT index 316b4ebab1..1f8ff7e9ee 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT @@ -1,44 +1,44 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 1 # 1: velocity gauge -td_ttype 0 # Gaussian type potential -td_tstart 1 # the step electric field starts -td_tend 2 # the step electric field ends -td_gauss_freq 0.32 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 1 -td_gauss_amp 0.01 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -device gpu -ks_solver cusolver - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +device gpu +ks_solver cusolver + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT index 3416946f7a..b9bbc4572f 100644 --- a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 1 -estep_per_md 10 -td_dt 0.005 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 1 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 2 # 2: hybrid gauge -td_ttype 3 # Heaviside type potential -td_tstart 1 # the step electric field starts -td_tend 10 # the step electric field ends -td_heavi_t0 3 -td_heavi_amp 0.05 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -device gpu -ks_solver cusolver - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +device gpu +ks_solver cusolver + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT b/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT index 1d34d5335d..ddee90b1ae 100644 --- a/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT +++ b/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ksdft +suffix autotest +calculation scf +esolver_type ksdft -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -device gpu +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +device gpu #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 10 -cond_dw 1 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 1 +cal_cond 1 +cond_fwhm 8 +cond_wcut 10 +cond_dw 1 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 1 diff --git a/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT b/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT index 6b9a901fd8..2ee0dcdc6e 100644 --- a/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -nbands 5 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 1 -bndpar 2 -device gpu +nbands 5 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 1 +bndpar 2 +device gpu #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 16 -cond_wcut 10 -cond_dw 1 -cond_dt 0.237464 -cond_nonlocal 1 +cal_cond 1 +cond_fwhm 16 +cond_wcut 10 +cond_dw 1 +cond_dt 0.237464 +cond_nonlocal 1 diff --git a/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT index e4c4825cb3..704aee0b97 100644 --- a/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 2 -device gpu +suffix autotest +calculation md +esolver_type sdft +method_sto 2 +device gpu -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 90 -seed_sto 20000 -kpar 1 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 90 +seed_sto 20000 +kpar 1 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 3 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 3 +init_vel 1 diff --git a/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT index a6804500a7..2b46e814fb 100644 --- a/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB -device gpu +symmetry 0 +pseudo_dir ../../PP_ORB +device gpu -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 30 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 30 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT index 4eab8220a6..8a060bf5ee 100644 --- a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT +++ b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 -device gpu -ks_solver bpcg +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 +device gpu +ks_solver bpcg -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 1 -bndpar 2 +kpar 1 +bndpar 2 -nbands 11 -nbands_sto all +nbands 11 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT b/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT index a0855d63f9..7d772ca0f0 100644 --- a/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 -device gpu +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 +device gpu -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 1 -bndpar 2 +kpar 1 +bndpar 2 -nbands 10 -nbands_sto all +nbands 10 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/libxc/Si_gammapoint_nspin1/INPUT b/tests/libxc/Si_gammapoint_nspin1/INPUT index 156dc96669..e13967dd33 100644 --- a/tests/libxc/Si_gammapoint_nspin1/INPUT +++ b/tests/libxc/Si_gammapoint_nspin1/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_gammapoint_nspin2/INPUT b/tests/libxc/Si_gammapoint_nspin2/INPUT index 76a28577c1..52b2655d3d 100644 --- a/tests/libxc/Si_gammapoint_nspin2/INPUT +++ b/tests/libxc/Si_gammapoint_nspin2/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ -nspin 2 +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_ksampling_nspin1/INPUT b/tests/libxc/Si_ksampling_nspin1/INPUT index 156dc96669..e13967dd33 100644 --- a/tests/libxc/Si_ksampling_nspin1/INPUT +++ b/tests/libxc/Si_ksampling_nspin1/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_ksampling_nspin2/INPUT b/tests/libxc/Si_ksampling_nspin2/INPUT index 76a28577c1..52b2655d3d 100644 --- a/tests/libxc/Si_ksampling_nspin2/INPUT +++ b/tests/libxc/Si_ksampling_nspin2/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ -nspin 2 +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/performance/P000_si16_pw/INPUT b/tests/performance/P000_si16_pw/INPUT index a195787ad0..bba08be54d 100644 --- a/tests/performance/P000_si16_pw/INPUT +++ b/tests/performance/P000_si16_pw/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver dav \ No newline at end of file +mixing_type broyden +mixing_beta 0.3 +ks_solver dav diff --git a/tests/performance/P001_si32_pw/INPUT b/tests/performance/P001_si32_pw/INPUT index 783c0cb3dd..e8b8055ea4 100644 --- a/tests/performance/P001_si32_pw/INPUT +++ b/tests/performance/P001_si32_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P002_si64_pw/INPUT b/tests/performance/P002_si64_pw/INPUT index 5a6727692b..e8b8055ea4 100644 --- a/tests/performance/P002_si64_pw/INPUT +++ b/tests/performance/P002_si64_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 \ No newline at end of file +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P003_si128_pw/INPUT b/tests/performance/P003_si128_pw/INPUT index 0b669f4e03..bba08be54d 100644 --- a/tests/performance/P003_si128_pw/INPUT +++ b/tests/performance/P003_si128_pw/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver dav +mixing_type broyden +mixing_beta 0.3 +ks_solver dav diff --git a/tests/performance/P004_cu4_pw/INPUT b/tests/performance/P004_cu4_pw/INPUT index a92c76479c..dd41792e7b 100644 --- a/tests/performance/P004_cu4_pw/INPUT +++ b/tests/performance/P004_cu4_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 130 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 130 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT index b0c77edc4f..0d7e1cce46 100644 --- a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT +++ b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 +suffix autotest +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 80 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P006_Ge4As8_pw/INPUT b/tests/performance/P006_Ge4As8_pw/INPUT index b0c77edc4f..0d7e1cce46 100644 --- a/tests/performance/P006_Ge4As8_pw/INPUT +++ b/tests/performance/P006_Ge4As8_pw/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 +suffix autotest +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 80 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P007_H2O_pw/INPUT b/tests/performance/P007_H2O_pw/INPUT index 80bf96ddef..7ce1653b03 100644 --- a/tests/performance/P007_H2O_pw/INPUT +++ b/tests/performance/P007_H2O_pw/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix abacus -calculation scf -nbands 6 -symmetry 1 +suffix abacus +calculation scf +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P008_C2H6O_pw/INPUT b/tests/performance/P008_C2H6O_pw/INPUT index 3ea75302ce..4b7c73bf8f 100644 --- a/tests/performance/P008_C2H6O_pw/INPUT +++ b/tests/performance/P008_C2H6O_pw/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 6 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P009_32H2O_pw/INPUT b/tests/performance/P009_32H2O_pw/INPUT index aea806256f..a04c119705 100644 --- a/tests/performance/P009_32H2O_pw/INPUT +++ b/tests/performance/P009_32H2O_pw/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf #test; scf; relax; nscf; get_wf; get_pchg; -symmetry 0 #turn symmetry on or off +suffix autotest +calculation scf #test; scf; relax; nscf; get_wf; get_pchg; +symmetry 0 #turn symmetry on or off #Parameters (2.PW) -ecutwfc 100 ##energy cutoff for wave functions -scf_thr 1e-7 #charge density error +ecutwfc 100 ##energy cutoff for wave functions +scf_thr 1e-7 #charge density error #Parameters (3.Relaxation) -scf_nmax 100 ##number of electron iterations -cal_stress 1 #calculate the cal_stress or not -cal_force 1 +scf_nmax 100 ##number of electron iterations +cal_stress 1 #calculate the cal_stress or not +cal_force 1 #Parameters (4.LCAO) -basis_type pw #PW; LCAO in pw; LCAO +basis_type pw #PW; LCAO in pw; LCAO #Parameters (5.Smearing) -smearing_method fixed #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_method fixed #type of smearing_method: gauss; fd; fixed; mp; mp2; mv #smearing_sigma 0.002 #energy range for smearing_method #Parameters (6.Charge Mixing) -mixing_type broyden #plain; kerker; pulay; pulay-kerker; broyden -mixing_beta 0.7 #mixing parameter: 0 means no new charge +mixing_type broyden #plain; kerker; pulay; pulay-kerker; broyden +mixing_beta 0.7 #mixing parameter: 0 means no new charge -bx 5 -by 5 -bz 5 +bx 5 +by 5 +bz 5 diff --git a/tests/performance/P010_si2_pw/INPUT b/tests/performance/P010_si2_pw/INPUT index 056e5232c0..0e3b0e96e8 100644 --- a/tests/performance/P010_si2_pw/INPUT +++ b/tests/performance/P010_si2_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P100_si16_lcao/INPUT b/tests/performance/P100_si16_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P100_si16_lcao/INPUT +++ b/tests/performance/P100_si16_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P101_si32_lcao/INPUT b/tests/performance/P101_si32_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P101_si32_lcao/INPUT +++ b/tests/performance/P101_si32_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P102_si64_lcao/INPUT b/tests/performance/P102_si64_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P102_si64_lcao/INPUT +++ b/tests/performance/P102_si64_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P103_si128_lcao/INPUT b/tests/performance/P103_si128_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P103_si128_lcao/INPUT +++ b/tests/performance/P103_si128_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P104_si256_lcao/INPUT b/tests/performance/P104_si256_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P104_si256_lcao/INPUT +++ b/tests/performance/P104_si256_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P105_si512_lcao/INPUT b/tests/performance/P105_si512_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P105_si512_lcao/INPUT +++ b/tests/performance/P105_si512_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P106_Cu4_lcao/INPUT b/tests/performance/P106_Cu4_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P106_Cu4_lcao/INPUT +++ b/tests/performance/P106_Cu4_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT index efce86ec99..e345d57de8 100644 --- a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT +++ b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P108_Ge4As8_lcao/INPUT b/tests/performance/P108_Ge4As8_lcao/INPUT index efce86ec99..e345d57de8 100644 --- a/tests/performance/P108_Ge4As8_lcao/INPUT +++ b/tests/performance/P108_Ge4As8_lcao/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P109_H2O_lcao/INPUT b/tests/performance/P109_H2O_lcao/INPUT index 680100ca2e..f9cd9af784 100644 --- a/tests/performance/P109_H2O_lcao/INPUT +++ b/tests/performance/P109_H2O_lcao/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 +suffix autotest +calculation scf +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P110_C2H6O_lcao/INPUT b/tests/performance/P110_C2H6O_lcao/INPUT index c0a96e121b..97d338a794 100644 --- a/tests/performance/P110_C2H6O_lcao/INPUT +++ b/tests/performance/P110_C2H6O_lcao/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 6 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P111_si32_lcaogo/INPUT b/tests/performance/P111_si32_lcaogo/INPUT index a8f9f329b6..1567118c82 100644 --- a/tests/performance/P111_si32_lcaogo/INPUT +++ b/tests/performance/P111_si32_lcaogo/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 -gamma_only 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 +gamma_only 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 From c0f61a0f91baba15d2b184c32e4b381dd8fbb8d0 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 24 Feb 2026 09:53:00 +0800 Subject: [PATCH 25/25] update exe of abacus --- tests/integrate/Autotest.sh | 2 +- tests/integrate/general_info | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index b70f69ac07..d339421fd9 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -1,7 +1,7 @@ #!/bin/bash # ABACUS executable path -abacus=/home/510Group/2_abacus/abacus-mc/build_5pt/abacus_5p +abacus=abacus # number of MPI processes np=4 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS diff --git a/tests/integrate/general_info b/tests/integrate/general_info index e3d6ed440f..7b41f3114e 100644 --- a/tests/integrate/general_info +++ b/tests/integrate/general_info @@ -1,3 +1,3 @@ -EXEC /home/510Group/2_abacus/abacus-mc/build_5pt/abacus_5p +EXEC abacus CHECKACCURACY 2 NUMBEROFPROCESS 4