diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/INPUT b/tests/02_NAO_Gamma/001_NO_GO_OHK/INPUT deleted file mode 100644 index 0d0396c7d1..0000000000 --- a/tests/02_NAO_Gamma/001_NO_GO_OHK/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -out_mat_hs 1 5 -out_ndigits 5 -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver scalapack_gvx - -bx 2 -by 2 -bz 2 diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/INPUT b/tests/02_NAO_Gamma/002_NO_GO_OHK2/INPUT deleted file mode 100644 index b9b58e2330..0000000000 --- a/tests/02_NAO_Gamma/002_NO_GO_OHK2/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nspin 2 - -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 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -out_mat_hs 1 2 -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver scalapack_gvx - -bx 2 -by 2 -bz 2 diff --git a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/INPUT b/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/INPUT deleted file mode 100644 index 4722b8caa2..0000000000 --- a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation relax - -nbands 4 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -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 - -#Parameters (4.Basis) -basis_type lcao - -#Parameters (5.Smearing) -smearing_method fixed - -#Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 - -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/INPUT b/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/INPUT deleted file mode 100644 index 766ad3a919..0000000000 --- a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation relax -nspin 2 - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -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 - -#Parameters (4.Basis) -basis_type lcao - -#Parameters (5.Smearing) -smearing_method fixed - -#Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 - -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT b/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT deleted file mode 100644 index fd15b37aea..0000000000 --- a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -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 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -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 - -chg_extrap first-order - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/INPUT b/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/INPUT deleted file mode 100644 index 8b0691ca96..0000000000 --- a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -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 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -mixing_type broyden -mixing_beta 0.7 - -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 - -chg_extrap first-order - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/007_NO_GO_OHR/INPUT b/tests/02_NAO_Gamma/007_NO_GO_OHR/INPUT deleted file mode 100644 index 78862b0e7e..0000000000 --- a/tests/02_NAO_Gamma/007_NO_GO_OHR/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -out_mat_hs2 1 5 -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver scalapack_gvx - -bx 2 -by 2 -bz 2 diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/INPUT b/tests/02_NAO_Gamma/008_NO_GO_OW/INPUT deleted file mode 100644 index 10dcef49b6..0000000000 --- a/tests/02_NAO_Gamma/008_NO_GO_OW/INPUT +++ /dev/null @@ -1,17 +0,0 @@ -INPUT_PARAMETERS - -calculation scf -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 - -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 diff --git a/tests/02_NAO_Gamma/009_NO_GO_OW2/INPUT b/tests/02_NAO_Gamma/009_NO_GO_OW2/INPUT deleted file mode 100644 index ffaf2d254c..0000000000 --- a/tests/02_NAO_Gamma/009_NO_GO_OW2/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS - -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 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -stru_file STRU -kpoint_file KPT - -smearing_method gauss -smearing_sigma 0.01 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 96cf2b5836..6f52589cee 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 #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 3e4c4d6a5b..64056abab9 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 #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 9367060d86..57acddf934 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 #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 779fdb2ba1..16001f35b1 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 #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/014_NO_GO_IW/INPUT b/tests/02_NAO_Gamma/014_NO_GO_IW/INPUT deleted file mode 100644 index d61bdbee34..0000000000 --- a/tests/02_NAO_Gamma/014_NO_GO_IW/INPUT +++ /dev/null @@ -1,22 +0,0 @@ -INPUT_PARAMETERS -#Parameters (System) -suffix autotest - -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc - -#Parameters (PW) -ecutwfc 25.0 # Rydberg - -#Parameters (electronic) -basis_type lcao -scf_thr 1e-10 - -calculation scf -gamma_only 1 -read_file_dir . -init_wfc file diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/INPUT b/tests/02_NAO_Gamma/016_NO_GO_ODM/INPUT deleted file mode 100644 index 5fb7fec073..0000000000 --- a/tests/02_NAO_Gamma/016_NO_GO_ODM/INPUT +++ /dev/null @@ -1,17 +0,0 @@ -INPUT_PARAMETERS - -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 - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest -stru_file STRU -kpoint_file KPT diff --git a/tests/02_NAO_Gamma/110_NO_GO_BS/INPUT b/tests/02_NAO_Gamma/110_NO_GO_BS/INPUT deleted file mode 100644 index 0c64f87754..0000000000 --- a/tests/02_NAO_Gamma/110_NO_GO_BS/INPUT +++ /dev/null @@ -1,16 +0,0 @@ -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 diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/INPUT b/tests/02_NAO_Gamma/111_NO_GO_get_wf/INPUT deleted file mode 100644 index faf237933c..0000000000 --- a/tests/02_NAO_Gamma/111_NO_GO_get_wf/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -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 - -#--------------------------------- -# this line if for generting wave -# functions -#--------------------------------- -#calculation scf -#out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/INPUT b/tests/02_NAO_Gamma/114_NO_GO_get_pchg/INPUT deleted file mode 100644 index 5aee334d31..0000000000 --- a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/INPUT +++ /dev/null @@ -1,19 +0,0 @@ -INPUT_PARAMETERS -basis_type lcao -nspin 1 -gamma_only 1 -calculation get_pchg - -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 - -out_pchg 4*1 diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/INPUT b/tests/02_NAO_Gamma/115_NO_GO_mulliken/INPUT deleted file mode 100644 index 8a18139859..0000000000 --- a/tests/02_NAO_Gamma/115_NO_GO_mulliken/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (System) -suffix autotest - -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -#Parameters (PW) -ecutwfc 25.0 # Rydberg -#Parameters (electronic) -basis_type lcao -scf_thr 1e-10 - -calculation scf -gamma_only 1 -out_mul 1 -cal_force 1 -cal_stress 1 diff --git a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT b/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT deleted file mode 100644 index 6039d0d4a3..0000000000 --- a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -ks_solver scalapack_gvx - -cal_force 1 -cal_stress 1 diff --git a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/INPUT b/tests/02_NAO_Gamma/132_NO_GO_CF_RE/INPUT deleted file mode 100644 index b1040a9a1f..0000000000 --- a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation relax - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -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 - -#Parameters (4.Basis) -basis_type lcao - -#Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 - -gamma_only 1 - -relax_new 0 diff --git a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/INPUT b/tests/02_NAO_Gamma/133_NO_GO_CS_CR/INPUT deleted file mode 100644 index a37439d05d..0000000000 --- a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation cell-relax -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 - -basis_type lcao - -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 - -gamma_only 1 - -relax_method cg -relax_new 1 -relax_nmax 2 -relax_scale_force 0.4 diff --git a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/INPUT b/tests/02_NAO_Gamma/134_NO_GO_RE_MB/INPUT deleted file mode 100644 index f0d05d15e8..0000000000 --- a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation relax - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -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 - -#Parameters (4.Basis) -basis_type lcao - -#Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 - -gamma_only 1 - -relax_new 0 diff --git a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/INPUT b/tests/02_NAO_Gamma/135_NO_GO_elec_minus/INPUT deleted file mode 100644 index 5870a3c483..0000000000 --- a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/INPUT +++ /dev/null @@ -1,32 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 - -gamma_only 1 diff --git a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/INPUT b/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/INPUT deleted file mode 100644 index 2443b41220..0000000000 --- a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 - -gamma_only 1 diff --git a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/INPUT b/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/INPUT deleted file mode 100644 index db869719a7..0000000000 --- a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -gamma_only 1 -nbands 5 -calculation scf -basis_type lcao -cal_force 1 - -#Parameters (Accuracy) -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 diff --git a/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/INPUT b/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/INPUT deleted file mode 100644 index 6b9837d2e2..0000000000 --- a/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -#pseudo_mesh 1 - -dft_functional scan - -#Parameters (3.Basis) -basis_type lcao -gamma_only 1 - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 diff --git a/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/INPUT b/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/INPUT deleted file mode 100644 index 21b10a1890..0000000000 --- a/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/INPUT +++ /dev/null @@ -1,12 +0,0 @@ -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/140_NO_GO_ocp/INPUT b/tests/02_NAO_Gamma/140_NO_GO_ocp/INPUT deleted file mode 100644 index 5180616d12..0000000000 --- a/tests/02_NAO_Gamma/140_NO_GO_ocp/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -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 - -# SCF parameters -calculation scf -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 - -# Smearing -smearing_method gauss -smearing_sigma 0.002 - -# Charge mixing -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 diff --git a/tests/02_NAO_Gamma/141_NO_GO_MSST/INPUT b/tests/02_NAO_Gamma/141_NO_GO_MSST/INPUT deleted file mode 100644 index bf0bde9d3c..0000000000 --- a/tests/02_NAO_Gamma/141_NO_GO_MSST/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md -read_file_dir ./ - -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 - -scf_thr 1E-7 -basis_type lcao -md_nstep 3 - -smearing_method gauss -smearing_sigma 0.01 - -cal_stress 1 -cal_force 1 - -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 - -gamma_only 1 diff --git a/tests/02_NAO_Gamma/142_NO_GO_MSST2/INPUT b/tests/02_NAO_Gamma/142_NO_GO_MSST2/INPUT deleted file mode 100644 index e75e4d6324..0000000000 --- a/tests/02_NAO_Gamma/142_NO_GO_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 20 -scf_nmax 20 - -gamma_only 1 -basis_type lcao -ks_solver scalapack_gvx - -mixing_type broyden -mixing_beta 0.4 - -smearing_method gauss -smearing_sigma 0.001 - -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 diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/INPUT b/tests/02_NAO_Gamma/143_NO_GO_AF/INPUT deleted file mode 100644 index 63f9ebc504..0000000000 --- a/tests/02_NAO_Gamma/143_NO_GO_AF/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS - -calculation scf -ecutwfc 8 -scf_thr 1.0e-8 -scf_nmax 50 -#out_chg 1 - -smearing_method gaussian -smearing_sigma 0.02 - -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/144_NO_GO_AF_mag/INPUT b/tests/02_NAO_Gamma/144_NO_GO_AF_mag/INPUT deleted file mode 100644 index bae3113467..0000000000 --- a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -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 - -#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 - - diff --git a/tests/02_NAO_Gamma/145_NO_GO_FM/INPUT b/tests/02_NAO_Gamma/145_NO_GO_FM/INPUT deleted file mode 100644 index 32acfefedb..0000000000 --- a/tests/02_NAO_Gamma/145_NO_GO_FM/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - -nspin 2 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - diff --git a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/INPUT b/tests/02_NAO_Gamma/146_NO_GO_PU_AF/INPUT deleted file mode 100644 index 5b735f3e29..0000000000 --- a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/INPUT +++ /dev/null @@ -1,42 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -nbands 28 - -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 - -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 - -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 diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/INPUT b/tests/02_NAO_Gamma/147_NO_GO_OXC/INPUT deleted file mode 100644 index cf821c8d81..0000000000 --- a/tests/02_NAO_Gamma/147_NO_GO_OXC/INPUT +++ /dev/null @@ -1,38 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -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 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -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 - -ks_solver scalapack_gvx - -bx 2 -by 2 -bz 2 \ No newline at end of file diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/STRU b/tests/02_NAO_Gamma/147_NO_GO_OXC/STRU deleted file mode 100644 index 697ce08219..0000000000 --- a/tests/02_NAO_Gamma/147_NO_GO_OXC/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -20 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/02_NAO_Gamma/CASES_CPU.txt b/tests/02_NAO_Gamma/CASES_CPU.txt index 378efc18fc..aa9e0809b7 100644 --- a/tests/02_NAO_Gamma/CASES_CPU.txt +++ b/tests/02_NAO_Gamma/CASES_CPU.txt @@ -1,37 +1,36 @@ -001_NO_GO_OHK -002_NO_GO_OHK2 -003_NO_GO_RE_OHK -004_NO_GO_RE_OHK2 -005_NO_GO_MD_OHK -006_NO_GO_MD_OHK2 -#007_NO_GO_OHR -008_NO_GO_OW -#009_NO_GO_OW2 #010_NO_GO_RE_OW #011_NO_GO_RE_OW2 #012_NO_GO_MD_OW #013_NO_GO_MD_OW2 -014_NO_GO_IW -#015_NO_GO_IW2 -016_NO_GO_ODM -110_NO_GO_BS -111_NO_GO_get_wf -114_NO_GO_get_pchg -115_NO_GO_mulliken -131_NO_GO_15_CF_CS -132_NO_GO_CF_RE -133_NO_GO_CS_CR -134_NO_GO_RE_MB -135_NO_GO_elec_minus -136_NO_GO_S2_elec_minus -137_NO_GO_sol_H2O -138_NO_GO_SCAN_Si2 -139_NO_GO_FeBiTe -140_NO_GO_ocp -141_NO_GO_MSST -142_NO_GO_MSST2 -143_NO_GO_AF -144_NO_GO_AF_mag -145_NO_GO_FM -146_NO_GO_PU_AF -147_NO_GO_OXC +get_pchg +get_wf_spin2 +md_msst +md_msst2 +md_out_hk +md_out_hk_spin2 +relax_bfgs2 +relax_cell +relax_old_cg +relax_out_hk +relax_out_hk_spin2 +scf_afm +scf_bsse +scf_elenum +scf_elenum_spin2 +scf_FeBiTe +scf_fm +scf_force_stress +scf_in_wf +scf_metagga +scf_ocp_spin2 +scf_out_dm +scf_out_hk +scf_out_hk_spin2 +scf_out_hxc +scf_out_mul +scf_out_mul_spin2 +scf_out_wf +#scf_out_wf_spin2 +scf_solvation +scf_u_spin2 +test.sum diff --git a/tests/02_NAO_Gamma/get_pchg/INPUT b/tests/02_NAO_Gamma/get_pchg/INPUT new file mode 100644 index 0000000000..cab60efeef --- /dev/null +++ b/tests/02_NAO_Gamma/get_pchg/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +basis_type lcao +nspin 1 +gamma_only 1 +calculation get_pchg + +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 + +out_pchg 4*1 diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/KPT b/tests/02_NAO_Gamma/get_pchg/KPT similarity index 100% rename from tests/02_NAO_Gamma/008_NO_GO_OW/KPT rename to tests/02_NAO_Gamma/get_pchg/KPT diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/README b/tests/02_NAO_Gamma/get_pchg/README similarity index 100% rename from tests/02_NAO_Gamma/114_NO_GO_get_pchg/README rename to tests/02_NAO_Gamma/get_pchg/README diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/STRU b/tests/02_NAO_Gamma/get_pchg/STRU similarity index 100% rename from tests/02_NAO_Gamma/008_NO_GO_OW/STRU rename to tests/02_NAO_Gamma/get_pchg/STRU diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/result.ref b/tests/02_NAO_Gamma/get_pchg/result.ref similarity index 100% rename from tests/02_NAO_Gamma/114_NO_GO_get_pchg/result.ref rename to tests/02_NAO_Gamma/get_pchg/result.ref diff --git a/tests/02_NAO_Gamma/014_NO_GO_IW/wf_nao.txt b/tests/02_NAO_Gamma/get_pchg/wf_nao.txt similarity index 100% rename from tests/02_NAO_Gamma/014_NO_GO_IW/wf_nao.txt rename to tests/02_NAO_Gamma/get_pchg/wf_nao.txt diff --git a/tests/02_NAO_Gamma/get_wf_spin2/INPUT b/tests/02_NAO_Gamma/get_wf_spin2/INPUT new file mode 100644 index 0000000000..a6f763f235 --- /dev/null +++ b/tests/02_NAO_Gamma/get_wf_spin2/INPUT @@ -0,0 +1,27 @@ +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 + +#--------------------------------- +# this line if for generting wave +# functions +#--------------------------------- +#calculation scf +#out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/014_NO_GO_IW/KPT b/tests/02_NAO_Gamma/get_wf_spin2/KPT similarity index 100% rename from tests/02_NAO_Gamma/014_NO_GO_IW/KPT rename to tests/02_NAO_Gamma/get_wf_spin2/KPT diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/README b/tests/02_NAO_Gamma/get_wf_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/README rename to tests/02_NAO_Gamma/get_wf_spin2/README diff --git a/tests/02_NAO_Gamma/009_NO_GO_OW2/STRU b/tests/02_NAO_Gamma/get_wf_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/009_NO_GO_OW2/STRU rename to tests/02_NAO_Gamma/get_wf_spin2/STRU diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/result.ref b/tests/02_NAO_Gamma/get_wf_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/result.ref rename to tests/02_NAO_Gamma/get_wf_spin2/result.ref diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/wfs1_nao.txt b/tests/02_NAO_Gamma/get_wf_spin2/wfs1_nao.txt similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/wfs1_nao.txt rename to tests/02_NAO_Gamma/get_wf_spin2/wfs1_nao.txt diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/wfs2_nao.txt b/tests/02_NAO_Gamma/get_wf_spin2/wfs2_nao.txt similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/wfs2_nao.txt rename to tests/02_NAO_Gamma/get_wf_spin2/wfs2_nao.txt diff --git a/tests/02_NAO_Gamma/md_msst/INPUT b/tests/02_NAO_Gamma/md_msst/INPUT new file mode 100644 index 0000000000..06ed9af48c --- /dev/null +++ b/tests/02_NAO_Gamma/md_msst/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation md +read_file_dir ./ + +#Parameters (Accuracy) +ecutwfc 20 +scf_nmax 20 + +scf_thr 1E-7 +basis_type lcao +md_nstep 3 + +smearing_method gauss +smearing_sigma 0.01 + +cal_stress 1 +cal_force 1 + +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 + +gamma_only 1 diff --git a/tests/02_NAO_Gamma/141_NO_GO_MSST/README b/tests/02_NAO_Gamma/md_msst/README similarity index 100% rename from tests/02_NAO_Gamma/141_NO_GO_MSST/README rename to tests/02_NAO_Gamma/md_msst/README diff --git a/tests/02_NAO_Gamma/141_NO_GO_MSST/STRU b/tests/02_NAO_Gamma/md_msst/STRU similarity index 100% rename from tests/02_NAO_Gamma/141_NO_GO_MSST/STRU rename to tests/02_NAO_Gamma/md_msst/STRU diff --git a/tests/02_NAO_Gamma/141_NO_GO_MSST/result.ref b/tests/02_NAO_Gamma/md_msst/result.ref similarity index 100% rename from tests/02_NAO_Gamma/141_NO_GO_MSST/result.ref rename to tests/02_NAO_Gamma/md_msst/result.ref diff --git a/tests/02_NAO_Gamma/md_msst2/INPUT b/tests/02_NAO_Gamma/md_msst2/INPUT new file mode 100644 index 0000000000..3634e58364 --- /dev/null +++ b/tests/02_NAO_Gamma/md_msst2/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +scf_nmax 20 + +gamma_only 1 +basis_type lcao +ks_solver scalapack_gvx + +mixing_type broyden +mixing_beta 0.4 + +smearing_method gauss +smearing_sigma 0.001 + +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 diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/KPT b/tests/02_NAO_Gamma/md_msst2/KPT similarity index 100% rename from tests/02_NAO_Gamma/016_NO_GO_ODM/KPT rename to tests/02_NAO_Gamma/md_msst2/KPT diff --git a/tests/02_NAO_Gamma/142_NO_GO_MSST2/README b/tests/02_NAO_Gamma/md_msst2/README similarity index 100% rename from tests/02_NAO_Gamma/142_NO_GO_MSST2/README rename to tests/02_NAO_Gamma/md_msst2/README diff --git a/tests/02_NAO_Gamma/142_NO_GO_MSST2/STRU b/tests/02_NAO_Gamma/md_msst2/STRU similarity index 100% rename from tests/02_NAO_Gamma/142_NO_GO_MSST2/STRU rename to tests/02_NAO_Gamma/md_msst2/STRU diff --git a/tests/02_NAO_Gamma/142_NO_GO_MSST2/result.ref b/tests/02_NAO_Gamma/md_msst2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/142_NO_GO_MSST2/result.ref rename to tests/02_NAO_Gamma/md_msst2/result.ref diff --git a/tests/02_NAO_Gamma/md_out_hk/INPUT b/tests/02_NAO_Gamma/md_out_hk/INPUT new file mode 100644 index 0000000000..6e5e1b8d63 --- /dev/null +++ b/tests/02_NAO_Gamma/md_out_hk/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +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 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +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 + +chg_extrap first-order + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/STRU b/tests/02_NAO_Gamma/md_out_hk/STRU similarity index 100% rename from tests/02_NAO_Gamma/005_NO_GO_MD_OHK/STRU rename to tests/02_NAO_Gamma/md_out_hk/STRU diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/hk_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk/hk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/005_NO_GO_MD_OHK/hk_nao.txt.ref rename to tests/02_NAO_Gamma/md_out_hk/hk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref b/tests/02_NAO_Gamma/md_out_hk/result.ref similarity index 100% rename from tests/02_NAO_Gamma/005_NO_GO_MD_OHK/result.ref rename to tests/02_NAO_Gamma/md_out_hk/result.ref diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/sk_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/005_NO_GO_MD_OHK/sk_nao.txt.ref rename to tests/02_NAO_Gamma/md_out_hk/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref b/tests/02_NAO_Gamma/md_out_hk/syns_nao.csr.ref similarity index 100% rename from tests/02_NAO_Gamma/005_NO_GO_MD_OHK/syns_nao.csr.ref rename to tests/02_NAO_Gamma/md_out_hk/syns_nao.csr.ref diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT new file mode 100644 index 0000000000..c8e6970709 --- /dev/null +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +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 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +mixing_type broyden +mixing_beta 0.7 + +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 + +chg_extrap first-order + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/STRU b/tests/02_NAO_Gamma/md_out_hk_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/STRU rename to tests/02_NAO_Gamma/md_out_hk_spin2/STRU diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/hks1_nao.txt.ref rename to tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/hks2_nao.txt.ref rename to tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/result.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/result.ref rename to tests/02_NAO_Gamma/md_out_hk_spin2/result.ref diff --git a/tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/sk_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/sk_nao.txt.ref rename to tests/02_NAO_Gamma/md_out_hk_spin2/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/relax_bfgs2/INPUT b/tests/02_NAO_Gamma/relax_bfgs2/INPUT new file mode 100644 index 0000000000..51fdc4a652 --- /dev/null +++ b/tests/02_NAO_Gamma/relax_bfgs2/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +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 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (6.Mixing) +mixing_type broyden +mixing_beta 0.5 + +gamma_only 1 + +relax_new 0 diff --git a/tests/02_NAO_Gamma/110_NO_GO_BS/KPT b/tests/02_NAO_Gamma/relax_bfgs2/KPT similarity index 100% rename from tests/02_NAO_Gamma/110_NO_GO_BS/KPT rename to tests/02_NAO_Gamma/relax_bfgs2/KPT diff --git a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/README b/tests/02_NAO_Gamma/relax_bfgs2/README similarity index 100% rename from tests/02_NAO_Gamma/134_NO_GO_RE_MB/README rename to tests/02_NAO_Gamma/relax_bfgs2/README diff --git a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/STRU b/tests/02_NAO_Gamma/relax_bfgs2/STRU similarity index 100% rename from tests/02_NAO_Gamma/134_NO_GO_RE_MB/STRU rename to tests/02_NAO_Gamma/relax_bfgs2/STRU diff --git a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/result.ref b/tests/02_NAO_Gamma/relax_bfgs2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/134_NO_GO_RE_MB/result.ref rename to tests/02_NAO_Gamma/relax_bfgs2/result.ref diff --git a/tests/02_NAO_Gamma/relax_cell/INPUT b/tests/02_NAO_Gamma/relax_cell/INPUT new file mode 100644 index 0000000000..6723e2938b --- /dev/null +++ b/tests/02_NAO_Gamma/relax_cell/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation cell-relax +#Parameters (Accuracy) +ecutwfc 20 +scf_nmax 20 + +basis_type lcao + +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 + +gamma_only 1 + +relax_method cg +relax_new 1 +relax_nmax 2 +relax_scale_force 0.4 diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/KPT b/tests/02_NAO_Gamma/relax_cell/KPT similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/KPT rename to tests/02_NAO_Gamma/relax_cell/KPT diff --git a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/README b/tests/02_NAO_Gamma/relax_cell/README similarity index 100% rename from tests/02_NAO_Gamma/133_NO_GO_CS_CR/README rename to tests/02_NAO_Gamma/relax_cell/README diff --git a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/STRU b/tests/02_NAO_Gamma/relax_cell/STRU similarity index 100% rename from tests/02_NAO_Gamma/133_NO_GO_CS_CR/STRU rename to tests/02_NAO_Gamma/relax_cell/STRU diff --git a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/result.ref b/tests/02_NAO_Gamma/relax_cell/result.ref similarity index 100% rename from tests/02_NAO_Gamma/133_NO_GO_CS_CR/result.ref rename to tests/02_NAO_Gamma/relax_cell/result.ref diff --git a/tests/02_NAO_Gamma/relax_old_cg/INPUT b/tests/02_NAO_Gamma/relax_old_cg/INPUT new file mode 100644 index 0000000000..763134f442 --- /dev/null +++ b/tests/02_NAO_Gamma/relax_old_cg/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +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 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (6.Mixing) +mixing_type broyden +mixing_beta 0.5 + +gamma_only 1 + +relax_new 0 diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/KPT b/tests/02_NAO_Gamma/relax_old_cg/KPT similarity index 100% rename from tests/02_NAO_Gamma/114_NO_GO_get_pchg/KPT rename to tests/02_NAO_Gamma/relax_old_cg/KPT diff --git a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/README b/tests/02_NAO_Gamma/relax_old_cg/README similarity index 100% rename from tests/02_NAO_Gamma/132_NO_GO_CF_RE/README rename to tests/02_NAO_Gamma/relax_old_cg/README diff --git a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/STRU b/tests/02_NAO_Gamma/relax_old_cg/STRU similarity index 100% rename from tests/02_NAO_Gamma/132_NO_GO_CF_RE/STRU rename to tests/02_NAO_Gamma/relax_old_cg/STRU diff --git a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/result.ref b/tests/02_NAO_Gamma/relax_old_cg/result.ref similarity index 100% rename from tests/02_NAO_Gamma/132_NO_GO_CF_RE/result.ref rename to tests/02_NAO_Gamma/relax_old_cg/result.ref diff --git a/tests/02_NAO_Gamma/relax_out_hk/INPUT b/tests/02_NAO_Gamma/relax_out_hk/INPUT new file mode 100644 index 0000000000..da544c88e8 --- /dev/null +++ b/tests/02_NAO_Gamma/relax_out_hk/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax + +nbands 4 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +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 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing_method fixed + +#Parameters (6.Mixing) +mixing_type broyden +mixing_beta 0.5 + +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/STRU b/tests/02_NAO_Gamma/relax_out_hk/STRU similarity index 100% rename from tests/02_NAO_Gamma/003_NO_GO_RE_OHK/STRU rename to tests/02_NAO_Gamma/relax_out_hk/STRU diff --git a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/hk_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk/hk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/003_NO_GO_RE_OHK/hk_nao.txt.ref rename to tests/02_NAO_Gamma/relax_out_hk/hk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/result.ref b/tests/02_NAO_Gamma/relax_out_hk/result.ref similarity index 100% rename from tests/02_NAO_Gamma/003_NO_GO_RE_OHK/result.ref rename to tests/02_NAO_Gamma/relax_out_hk/result.ref diff --git a/tests/02_NAO_Gamma/003_NO_GO_RE_OHK/sk_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/003_NO_GO_RE_OHK/sk_nao.txt.ref rename to tests/02_NAO_Gamma/relax_out_hk/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT new file mode 100644 index 0000000000..b30391b565 --- /dev/null +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax +nspin 2 + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +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 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing_method fixed + +#Parameters (6.Mixing) +mixing_type broyden +mixing_beta 0.5 + +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/STRU b/tests/02_NAO_Gamma/relax_out_hk_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/STRU rename to tests/02_NAO_Gamma/relax_out_hk_spin2/STRU diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/hks1_nao.txt.ref rename to tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/hks2_nao.txt.ref rename to tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/result.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/result.ref rename to tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref diff --git a/tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/sk_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/sk_nao.txt.ref rename to tests/02_NAO_Gamma/relax_out_hk_spin2/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/scf_FeBiTe/INPUT b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT new file mode 100644 index 0000000000..a083b1bd28 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT @@ -0,0 +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 diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/KPT b/tests/02_NAO_Gamma/scf_FeBiTe/KPT similarity index 100% rename from tests/02_NAO_Gamma/115_NO_GO_mulliken/KPT rename to tests/02_NAO_Gamma/scf_FeBiTe/KPT diff --git a/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/STRU b/tests/02_NAO_Gamma/scf_FeBiTe/STRU similarity index 100% rename from tests/02_NAO_Gamma/139_NO_GO_FeBiTe/STRU rename to tests/02_NAO_Gamma/scf_FeBiTe/STRU diff --git a/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/result.ref b/tests/02_NAO_Gamma/scf_FeBiTe/result.ref similarity index 100% rename from tests/02_NAO_Gamma/139_NO_GO_FeBiTe/result.ref rename to tests/02_NAO_Gamma/scf_FeBiTe/result.ref diff --git a/tests/02_NAO_Gamma/scf_afm/INPUT b/tests/02_NAO_Gamma/scf_afm/INPUT new file mode 100644 index 0000000000..a5b1fea68f --- /dev/null +++ b/tests/02_NAO_Gamma/scf_afm/INPUT @@ -0,0 +1,24 @@ +INPUT_PARAMETERS + +calculation scf +ecutwfc 8 +scf_thr 1.0e-8 +scf_nmax 50 +#out_chg 1 + +smearing_method gaussian +smearing_sigma 0.02 + +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/131_NO_GO_15_CF_CS/KPT b/tests/02_NAO_Gamma/scf_afm/KPT similarity index 100% rename from tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/KPT rename to tests/02_NAO_Gamma/scf_afm/KPT diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/README b/tests/02_NAO_Gamma/scf_afm/README similarity index 100% rename from tests/02_NAO_Gamma/143_NO_GO_AF/README rename to tests/02_NAO_Gamma/scf_afm/README diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/STRU b/tests/02_NAO_Gamma/scf_afm/STRU similarity index 100% rename from tests/02_NAO_Gamma/143_NO_GO_AF/STRU rename to tests/02_NAO_Gamma/scf_afm/STRU diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/result.ref b/tests/02_NAO_Gamma/scf_afm/result.ref similarity index 100% rename from tests/02_NAO_Gamma/143_NO_GO_AF/result.ref rename to tests/02_NAO_Gamma/scf_afm/result.ref diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/threshold b/tests/02_NAO_Gamma/scf_afm/threshold similarity index 100% rename from tests/02_NAO_Gamma/143_NO_GO_AF/threshold rename to tests/02_NAO_Gamma/scf_afm/threshold diff --git a/tests/02_NAO_Gamma/scf_bsse/INPUT b/tests/02_NAO_Gamma/scf_bsse/INPUT new file mode 100644 index 0000000000..2b8dfd1238 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_bsse/INPUT @@ -0,0 +1,16 @@ +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 diff --git a/tests/02_NAO_Gamma/132_NO_GO_CF_RE/KPT b/tests/02_NAO_Gamma/scf_bsse/KPT similarity index 100% rename from tests/02_NAO_Gamma/132_NO_GO_CF_RE/KPT rename to tests/02_NAO_Gamma/scf_bsse/KPT diff --git a/tests/02_NAO_Gamma/110_NO_GO_BS/README b/tests/02_NAO_Gamma/scf_bsse/README similarity index 100% rename from tests/02_NAO_Gamma/110_NO_GO_BS/README rename to tests/02_NAO_Gamma/scf_bsse/README diff --git a/tests/02_NAO_Gamma/110_NO_GO_BS/STRU b/tests/02_NAO_Gamma/scf_bsse/STRU similarity index 100% rename from tests/02_NAO_Gamma/110_NO_GO_BS/STRU rename to tests/02_NAO_Gamma/scf_bsse/STRU diff --git a/tests/02_NAO_Gamma/110_NO_GO_BS/result.ref b/tests/02_NAO_Gamma/scf_bsse/result.ref similarity index 100% rename from tests/02_NAO_Gamma/110_NO_GO_BS/result.ref rename to tests/02_NAO_Gamma/scf_bsse/result.ref diff --git a/tests/02_NAO_Gamma/scf_elenum/INPUT b/tests/02_NAO_Gamma/scf_elenum/INPUT new file mode 100644 index 0000000000..6cf005d8fd --- /dev/null +++ b/tests/02_NAO_Gamma/scf_elenum/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 + +gamma_only 1 diff --git a/tests/02_NAO_Gamma/133_NO_GO_CS_CR/KPT b/tests/02_NAO_Gamma/scf_elenum/KPT similarity index 100% rename from tests/02_NAO_Gamma/133_NO_GO_CS_CR/KPT rename to tests/02_NAO_Gamma/scf_elenum/KPT diff --git a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/README b/tests/02_NAO_Gamma/scf_elenum/README similarity index 100% rename from tests/02_NAO_Gamma/135_NO_GO_elec_minus/README rename to tests/02_NAO_Gamma/scf_elenum/README diff --git a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/STRU b/tests/02_NAO_Gamma/scf_elenum/STRU similarity index 100% rename from tests/02_NAO_Gamma/135_NO_GO_elec_minus/STRU rename to tests/02_NAO_Gamma/scf_elenum/STRU diff --git a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/result.ref b/tests/02_NAO_Gamma/scf_elenum/result.ref similarity index 100% rename from tests/02_NAO_Gamma/135_NO_GO_elec_minus/result.ref rename to tests/02_NAO_Gamma/scf_elenum/result.ref diff --git a/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT new file mode 100644 index 0000000000..d6f70fd267 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 + +gamma_only 1 diff --git a/tests/02_NAO_Gamma/134_NO_GO_RE_MB/KPT b/tests/02_NAO_Gamma/scf_elenum_spin2/KPT similarity index 100% rename from tests/02_NAO_Gamma/134_NO_GO_RE_MB/KPT rename to tests/02_NAO_Gamma/scf_elenum_spin2/KPT diff --git a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/README b/tests/02_NAO_Gamma/scf_elenum_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/README rename to tests/02_NAO_Gamma/scf_elenum_spin2/README diff --git a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/STRU b/tests/02_NAO_Gamma/scf_elenum_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/STRU rename to tests/02_NAO_Gamma/scf_elenum_spin2/STRU diff --git a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/result.ref b/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/result.ref rename to tests/02_NAO_Gamma/scf_elenum_spin2/result.ref diff --git a/tests/02_NAO_Gamma/scf_fm/INPUT b/tests/02_NAO_Gamma/scf_fm/INPUT new file mode 100644 index 0000000000..7a7f0ba03d --- /dev/null +++ b/tests/02_NAO_Gamma/scf_fm/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + +nspin 2 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + diff --git a/tests/02_NAO_Gamma/135_NO_GO_elec_minus/KPT b/tests/02_NAO_Gamma/scf_fm/KPT similarity index 100% rename from tests/02_NAO_Gamma/135_NO_GO_elec_minus/KPT rename to tests/02_NAO_Gamma/scf_fm/KPT diff --git a/tests/02_NAO_Gamma/145_NO_GO_FM/README b/tests/02_NAO_Gamma/scf_fm/README similarity index 100% rename from tests/02_NAO_Gamma/145_NO_GO_FM/README rename to tests/02_NAO_Gamma/scf_fm/README diff --git a/tests/02_NAO_Gamma/145_NO_GO_FM/STRU b/tests/02_NAO_Gamma/scf_fm/STRU similarity index 100% rename from tests/02_NAO_Gamma/145_NO_GO_FM/STRU rename to tests/02_NAO_Gamma/scf_fm/STRU diff --git a/tests/02_NAO_Gamma/145_NO_GO_FM/result.ref b/tests/02_NAO_Gamma/scf_fm/result.ref similarity index 100% rename from tests/02_NAO_Gamma/145_NO_GO_FM/result.ref rename to tests/02_NAO_Gamma/scf_fm/result.ref diff --git a/tests/02_NAO_Gamma/scf_force_stress/INPUT b/tests/02_NAO_Gamma/scf_force_stress/INPUT new file mode 100644 index 0000000000..6f55928b53 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_force_stress/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + +ks_solver scalapack_gvx + +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/KPT b/tests/02_NAO_Gamma/scf_force_stress/KPT similarity index 100% rename from tests/02_NAO_Gamma/136_NO_GO_S2_elec_minus/KPT rename to tests/02_NAO_Gamma/scf_force_stress/KPT diff --git a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/README b/tests/02_NAO_Gamma/scf_force_stress/README similarity index 100% rename from tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/README rename to tests/02_NAO_Gamma/scf_force_stress/README diff --git a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/STRU b/tests/02_NAO_Gamma/scf_force_stress/STRU similarity index 100% rename from tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/STRU rename to tests/02_NAO_Gamma/scf_force_stress/STRU diff --git a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/result.ref b/tests/02_NAO_Gamma/scf_force_stress/result.ref similarity index 100% rename from tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/result.ref rename to tests/02_NAO_Gamma/scf_force_stress/result.ref diff --git a/tests/02_NAO_Gamma/scf_in_wf/INPUT b/tests/02_NAO_Gamma/scf_in_wf/INPUT new file mode 100644 index 0000000000..84cf2c77a2 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_in_wf/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest + +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc + +#Parameters (PW) +ecutwfc 25.0 # Rydberg + +#Parameters (electronic) +basis_type lcao +scf_thr 1e-10 + +calculation scf +gamma_only 1 +read_file_dir . +init_wfc file diff --git a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/KPT b/tests/02_NAO_Gamma/scf_in_wf/KPT similarity index 100% rename from tests/02_NAO_Gamma/137_NO_GO_sol_H2O/KPT rename to tests/02_NAO_Gamma/scf_in_wf/KPT diff --git a/tests/02_NAO_Gamma/014_NO_GO_IW/README b/tests/02_NAO_Gamma/scf_in_wf/README similarity index 100% rename from tests/02_NAO_Gamma/014_NO_GO_IW/README rename to tests/02_NAO_Gamma/scf_in_wf/README diff --git a/tests/02_NAO_Gamma/014_NO_GO_IW/STRU b/tests/02_NAO_Gamma/scf_in_wf/STRU similarity index 100% rename from tests/02_NAO_Gamma/014_NO_GO_IW/STRU rename to tests/02_NAO_Gamma/scf_in_wf/STRU diff --git a/tests/02_NAO_Gamma/014_NO_GO_IW/result.ref b/tests/02_NAO_Gamma/scf_in_wf/result.ref similarity index 100% rename from tests/02_NAO_Gamma/014_NO_GO_IW/result.ref rename to tests/02_NAO_Gamma/scf_in_wf/result.ref diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/wf_nao.txt b/tests/02_NAO_Gamma/scf_in_wf/wf_nao.txt similarity index 100% rename from tests/02_NAO_Gamma/114_NO_GO_get_pchg/wf_nao.txt rename to tests/02_NAO_Gamma/scf_in_wf/wf_nao.txt diff --git a/tests/02_NAO_Gamma/scf_metagga/INPUT b/tests/02_NAO_Gamma/scf_metagga/INPUT new file mode 100644 index 0000000000..5b430a4f71 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_metagga/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +#pseudo_mesh 1 + +dft_functional scan + +#Parameters (3.Basis) +basis_type lcao +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/README b/tests/02_NAO_Gamma/scf_metagga/README similarity index 100% rename from tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/README rename to tests/02_NAO_Gamma/scf_metagga/README diff --git a/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/STRU b/tests/02_NAO_Gamma/scf_metagga/STRU similarity index 100% rename from tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/STRU rename to tests/02_NAO_Gamma/scf_metagga/STRU diff --git a/tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/result.ref b/tests/02_NAO_Gamma/scf_metagga/result.ref similarity index 100% rename from tests/02_NAO_Gamma/138_NO_GO_SCAN_Si2/result.ref rename to tests/02_NAO_Gamma/scf_metagga/result.ref diff --git a/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT new file mode 100644 index 0000000000..09f2285402 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT @@ -0,0 +1,31 @@ +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 + +# SCF parameters +calculation scf +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 + +# Smearing +smearing_method gauss +smearing_sigma 0.002 + +# Charge mixing +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 diff --git a/tests/02_NAO_Gamma/139_NO_GO_FeBiTe/KPT b/tests/02_NAO_Gamma/scf_ocp_spin2/KPT similarity index 100% rename from tests/02_NAO_Gamma/139_NO_GO_FeBiTe/KPT rename to tests/02_NAO_Gamma/scf_ocp_spin2/KPT diff --git a/tests/02_NAO_Gamma/140_NO_GO_ocp/README b/tests/02_NAO_Gamma/scf_ocp_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/140_NO_GO_ocp/README rename to tests/02_NAO_Gamma/scf_ocp_spin2/README diff --git a/tests/02_NAO_Gamma/140_NO_GO_ocp/STRU b/tests/02_NAO_Gamma/scf_ocp_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/140_NO_GO_ocp/STRU rename to tests/02_NAO_Gamma/scf_ocp_spin2/STRU diff --git a/tests/02_NAO_Gamma/140_NO_GO_ocp/result.ref b/tests/02_NAO_Gamma/scf_ocp_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/140_NO_GO_ocp/result.ref rename to tests/02_NAO_Gamma/scf_ocp_spin2/result.ref diff --git a/tests/02_NAO_Gamma/140_NO_GO_ocp/threshold b/tests/02_NAO_Gamma/scf_ocp_spin2/threshold similarity index 100% rename from tests/02_NAO_Gamma/140_NO_GO_ocp/threshold rename to tests/02_NAO_Gamma/scf_ocp_spin2/threshold diff --git a/tests/02_NAO_Gamma/scf_out_dm/INPUT b/tests/02_NAO_Gamma/scf_out_dm/INPUT new file mode 100644 index 0000000000..e6dbf13c0e --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_dm/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS + +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 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT diff --git a/tests/02_NAO_Gamma/140_NO_GO_ocp/KPT b/tests/02_NAO_Gamma/scf_out_dm/KPT similarity index 100% rename from tests/02_NAO_Gamma/140_NO_GO_ocp/KPT rename to tests/02_NAO_Gamma/scf_out_dm/KPT diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/README b/tests/02_NAO_Gamma/scf_out_dm/README similarity index 100% rename from tests/02_NAO_Gamma/016_NO_GO_ODM/README rename to tests/02_NAO_Gamma/scf_out_dm/README diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/STRU b/tests/02_NAO_Gamma/scf_out_dm/STRU similarity index 100% rename from tests/02_NAO_Gamma/016_NO_GO_ODM/STRU rename to tests/02_NAO_Gamma/scf_out_dm/STRU diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/dms1_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_dm/dms1_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/016_NO_GO_ODM/dms1_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_dm/dms1_nao.txt.ref diff --git a/tests/02_NAO_Gamma/016_NO_GO_ODM/result.ref b/tests/02_NAO_Gamma/scf_out_dm/result.ref similarity index 100% rename from tests/02_NAO_Gamma/016_NO_GO_ODM/result.ref rename to tests/02_NAO_Gamma/scf_out_dm/result.ref diff --git a/tests/02_NAO_Gamma/scf_out_hk/INPUT b/tests/02_NAO_Gamma/scf_out_hk/INPUT new file mode 100644 index 0000000000..e7d07d0fa5 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_hk/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +out_mat_hs 1 5 +out_ndigits 5 +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver scalapack_gvx + +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/README b/tests/02_NAO_Gamma/scf_out_hk/README similarity index 100% rename from tests/02_NAO_Gamma/001_NO_GO_OHK/README rename to tests/02_NAO_Gamma/scf_out_hk/README diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/STRU b/tests/02_NAO_Gamma/scf_out_hk/STRU similarity index 100% rename from tests/02_NAO_Gamma/001_NO_GO_OHK/STRU rename to tests/02_NAO_Gamma/scf_out_hk/STRU diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/hk_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hk/hk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/001_NO_GO_OHK/hk_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hk/hk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/result.ref b/tests/02_NAO_Gamma/scf_out_hk/result.ref similarity index 100% rename from tests/02_NAO_Gamma/001_NO_GO_OHK/result.ref rename to tests/02_NAO_Gamma/scf_out_hk/result.ref diff --git a/tests/02_NAO_Gamma/001_NO_GO_OHK/sk_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hk/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/001_NO_GO_OHK/sk_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hk/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT new file mode 100644 index 0000000000..c734031675 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nspin 2 + +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 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +out_mat_hs 1 2 +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver scalapack_gvx + +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/README b/tests/02_NAO_Gamma/scf_out_hk_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/README rename to tests/02_NAO_Gamma/scf_out_hk_spin2/README diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/STRU b/tests/02_NAO_Gamma/scf_out_hk_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/STRU rename to tests/02_NAO_Gamma/scf_out_hk_spin2/STRU diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/hks1_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/hks1_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hk_spin2/hks1_nao.txt.ref diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/hks2_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/hks2_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hk_spin2/hks2_nao.txt.ref diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/result.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/result.ref rename to tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref diff --git a/tests/02_NAO_Gamma/002_NO_GO_OHK2/sk_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/sk_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/002_NO_GO_OHK2/sk_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hk_spin2/sk_nao.txt.ref diff --git a/tests/02_NAO_Gamma/scf_out_hxc/INPUT b/tests/02_NAO_Gamma/scf_out_hxc/INPUT new file mode 100644 index 0000000000..9b2b7ad051 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_hxc/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +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 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +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 + +ks_solver scalapack_gvx + +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/142_NO_GO_MSST2/KPT b/tests/02_NAO_Gamma/scf_out_hxc/KPT similarity index 100% rename from tests/02_NAO_Gamma/142_NO_GO_MSST2/KPT rename to tests/02_NAO_Gamma/scf_out_hxc/KPT diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/README b/tests/02_NAO_Gamma/scf_out_hxc/README similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/README rename to tests/02_NAO_Gamma/scf_out_hxc/README diff --git a/tests/02_NAO_Gamma/007_NO_GO_OHR/STRU b/tests/02_NAO_Gamma/scf_out_hxc/STRU similarity index 100% rename from tests/02_NAO_Gamma/007_NO_GO_OHR/STRU rename to tests/02_NAO_Gamma/scf_out_hxc/STRU diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/Vxc_R_spin0.ref b/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/Vxc_R_spin0.ref rename to tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/kinetic_out.ref b/tests/02_NAO_Gamma/scf_out_hxc/kinetic_out.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/kinetic_out.ref rename to tests/02_NAO_Gamma/scf_out_hxc/kinetic_out.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/result.ref b/tests/02_NAO_Gamma/scf_out_hxc/result.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/result.ref rename to tests/02_NAO_Gamma/scf_out_hxc/result.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/vhartree_out.ref b/tests/02_NAO_Gamma/scf_out_hxc/vhartree_out.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/vhartree_out.ref rename to tests/02_NAO_Gamma/scf_out_hxc/vhartree_out.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/vpp_local_out.ref b/tests/02_NAO_Gamma/scf_out_hxc/vpp_local_out.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/vpp_local_out.ref rename to tests/02_NAO_Gamma/scf_out_hxc/vpp_local_out.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/vpp_nonlocal_out.ref b/tests/02_NAO_Gamma/scf_out_hxc/vpp_nonlocal_out.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/vpp_nonlocal_out.ref rename to tests/02_NAO_Gamma/scf_out_hxc/vpp_nonlocal_out.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/vxc_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_hxc/vxc_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/vxc_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_hxc/vxc_nao.txt.ref diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/vxc_out.ref b/tests/02_NAO_Gamma/scf_out_hxc/vxc_out.ref similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/vxc_out.ref rename to tests/02_NAO_Gamma/scf_out_hxc/vxc_out.ref diff --git a/tests/02_NAO_Gamma/scf_out_mul/INPUT b/tests/02_NAO_Gamma/scf_out_mul/INPUT new file mode 100644 index 0000000000..d75b752da4 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_mul/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest + +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +scf_thr 1e-10 + +calculation scf +gamma_only 1 +out_mul 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/143_NO_GO_AF/KPT b/tests/02_NAO_Gamma/scf_out_mul/KPT similarity index 100% rename from tests/02_NAO_Gamma/143_NO_GO_AF/KPT rename to tests/02_NAO_Gamma/scf_out_mul/KPT diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/README b/tests/02_NAO_Gamma/scf_out_mul/README similarity index 100% rename from tests/02_NAO_Gamma/115_NO_GO_mulliken/README rename to tests/02_NAO_Gamma/scf_out_mul/README diff --git a/tests/02_NAO_Gamma/111_NO_GO_get_wf/STRU b/tests/02_NAO_Gamma/scf_out_mul/STRU similarity index 100% rename from tests/02_NAO_Gamma/111_NO_GO_get_wf/STRU rename to tests/02_NAO_Gamma/scf_out_mul/STRU diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref b/tests/02_NAO_Gamma/scf_out_mul/mulliken.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref rename to tests/02_NAO_Gamma/scf_out_mul/mulliken.txt.ref diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/result.ref b/tests/02_NAO_Gamma/scf_out_mul/result.ref similarity index 100% rename from tests/02_NAO_Gamma/115_NO_GO_mulliken/result.ref rename to tests/02_NAO_Gamma/scf_out_mul/result.ref diff --git a/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT new file mode 100644 index 0000000000..9d9863394d --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT @@ -0,0 +1,36 @@ +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 + +#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 + + diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/KPT b/tests/02_NAO_Gamma/scf_out_mul_spin2/KPT similarity index 100% rename from tests/02_NAO_Gamma/144_NO_GO_AF_mag/KPT rename to tests/02_NAO_Gamma/scf_out_mul_spin2/KPT diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/README b/tests/02_NAO_Gamma/scf_out_mul_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/144_NO_GO_AF_mag/README rename to tests/02_NAO_Gamma/scf_out_mul_spin2/README diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/STRU b/tests/02_NAO_Gamma/scf_out_mul_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/144_NO_GO_AF_mag/STRU rename to tests/02_NAO_Gamma/scf_out_mul_spin2/STRU diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref b/tests/02_NAO_Gamma/scf_out_mul_spin2/mulliken.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref rename to tests/02_NAO_Gamma/scf_out_mul_spin2/mulliken.txt.ref diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/result.ref b/tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/144_NO_GO_AF_mag/result.ref rename to tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref diff --git a/tests/02_NAO_Gamma/scf_out_wf/INPUT b/tests/02_NAO_Gamma/scf_out_wf/INPUT new file mode 100644 index 0000000000..65c81c589f --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_wf/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS + +calculation scf +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 + +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 diff --git a/tests/02_NAO_Gamma/145_NO_GO_FM/KPT b/tests/02_NAO_Gamma/scf_out_wf/KPT similarity index 100% rename from tests/02_NAO_Gamma/145_NO_GO_FM/KPT rename to tests/02_NAO_Gamma/scf_out_wf/KPT diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/README b/tests/02_NAO_Gamma/scf_out_wf/README similarity index 100% rename from tests/02_NAO_Gamma/008_NO_GO_OW/README rename to tests/02_NAO_Gamma/scf_out_wf/README diff --git a/tests/02_NAO_Gamma/114_NO_GO_get_pchg/STRU b/tests/02_NAO_Gamma/scf_out_wf/STRU similarity index 100% rename from tests/02_NAO_Gamma/114_NO_GO_get_pchg/STRU rename to tests/02_NAO_Gamma/scf_out_wf/STRU diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/result.ref b/tests/02_NAO_Gamma/scf_out_wf/result.ref similarity index 100% rename from tests/02_NAO_Gamma/008_NO_GO_OW/result.ref rename to tests/02_NAO_Gamma/scf_out_wf/result.ref diff --git a/tests/02_NAO_Gamma/008_NO_GO_OW/wf_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/008_NO_GO_OW/wf_nao.txt.ref rename to tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref diff --git a/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT new file mode 100644 index 0000000000..064f619834 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS + +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 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +stru_file STRU +kpoint_file KPT + +smearing_method gauss +smearing_sigma 0.01 diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/STRU b/tests/02_NAO_Gamma/scf_out_wf_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/115_NO_GO_mulliken/STRU rename to tests/02_NAO_Gamma/scf_out_wf_spin2/STRU diff --git a/tests/02_NAO_Gamma/scf_solvation/INPUT b/tests/02_NAO_Gamma/scf_solvation/INPUT new file mode 100644 index 0000000000..44c8d0f002 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_solvation/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +gamma_only 1 +nbands 5 +calculation scf +basis_type lcao + +#Parameters (Accuracy) +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 + +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/KPT b/tests/02_NAO_Gamma/scf_solvation/KPT similarity index 100% rename from tests/02_NAO_Gamma/146_NO_GO_PU_AF/KPT rename to tests/02_NAO_Gamma/scf_solvation/KPT diff --git a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/README b/tests/02_NAO_Gamma/scf_solvation/README similarity index 100% rename from tests/02_NAO_Gamma/137_NO_GO_sol_H2O/README rename to tests/02_NAO_Gamma/scf_solvation/README diff --git a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/STRU b/tests/02_NAO_Gamma/scf_solvation/STRU similarity index 100% rename from tests/02_NAO_Gamma/137_NO_GO_sol_H2O/STRU rename to tests/02_NAO_Gamma/scf_solvation/STRU diff --git a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/result.ref b/tests/02_NAO_Gamma/scf_solvation/result.ref similarity index 58% rename from tests/02_NAO_Gamma/137_NO_GO_sol_H2O/result.ref rename to tests/02_NAO_Gamma/scf_solvation/result.ref index 13f380f1d1..d5196538b7 100644 --- a/tests/02_NAO_Gamma/137_NO_GO_sol_H2O/result.ref +++ b/tests/02_NAO_Gamma/scf_solvation/result.ref @@ -1,6 +1,7 @@ -etotref -443.7852518393088 +etotref -443.7852518392996899 etotperatomref -147.9284172798 totalforceref 187.944966 +totalstressref 4511.632916 esolelref -18.2295218889 esolcavref 0.2142940852 -totaltimeref 0.57 +totaltimeref 0.26 diff --git a/tests/02_NAO_Gamma/scf_u_spin2/INPUT b/tests/02_NAO_Gamma/scf_u_spin2/INPUT new file mode 100644 index 0000000000..70974e59c9 --- /dev/null +++ b/tests/02_NAO_Gamma/scf_u_spin2/INPUT @@ -0,0 +1,42 @@ +INPUT_PARAMETERS +suffix autotest +nbands 28 + +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 + +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 + +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 diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/KPT b/tests/02_NAO_Gamma/scf_u_spin2/KPT similarity index 100% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/KPT rename to tests/02_NAO_Gamma/scf_u_spin2/KPT diff --git a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/README b/tests/02_NAO_Gamma/scf_u_spin2/README similarity index 100% rename from tests/02_NAO_Gamma/146_NO_GO_PU_AF/README rename to tests/02_NAO_Gamma/scf_u_spin2/README diff --git a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/STRU b/tests/02_NAO_Gamma/scf_u_spin2/STRU similarity index 100% rename from tests/02_NAO_Gamma/146_NO_GO_PU_AF/STRU rename to tests/02_NAO_Gamma/scf_u_spin2/STRU diff --git a/tests/02_NAO_Gamma/146_NO_GO_PU_AF/result.ref b/tests/02_NAO_Gamma/scf_u_spin2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/146_NO_GO_PU_AF/result.ref rename to tests/02_NAO_Gamma/scf_u_spin2/result.ref