diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 5ddb14485a..0ba91a0378 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -590,6 +590,7 @@ OBJS_IO=module_parameter/input_conv.o\ orb_io.o\ cal_pLpR.o\ filename.o\ + ucell_io.o\ OBJS_IO_LCAO=cal_r_overlap_R.o\ write_orb_info.o\ diff --git a/source/source_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp index cd3bdfa124..4c78551c9b 100644 --- a/source/source_cell/read_atom_species.cpp +++ b/source/source_cell/read_atom_species.cpp @@ -162,7 +162,7 @@ bool read_lattice_constant(std::ifstream& ifa, // Read in latticies vector //=========================== - if(latName=="none") + if(latName=="user_defined_lattice") { // check the existence of keyword "LATTICE_PARAMETERS" if (ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, diff --git a/source/source_cell/unitcell_data.h b/source/source_cell/unitcell_data.h index c93c469866..522d638fd2 100644 --- a/source/source_cell/unitcell_data.h +++ b/source/source_cell/unitcell_data.h @@ -7,7 +7,7 @@ struct Lattice { std::string Coordinate = "Direct"; // "Direct" or "Cartesian" or "Cartesian_angstrom" - std::string latName = "none"; // Lattice name + std::string latName = "user_defined_lattice"; // Lattice name double lat0 = 0.0; // Lattice constant(bohr)(a.u.) double lat0_angstrom = 0.0; // Lattice constant(angstrom) double tpiba = 0.0; // 2*pi / lat0; @@ -64,4 +64,4 @@ struct Statistics } }; -#endif \ No newline at end of file +#endif diff --git a/source/source_cell/update_cell.cpp b/source/source_cell/update_cell.cpp index 9af676139d..8e2efaa04e 100644 --- a/source/source_cell/update_cell.cpp +++ b/source/source_cell/update_cell.cpp @@ -15,290 +15,290 @@ void remake_cell(Lattice& lat) std::string& latName = lat.latName; ModuleBase::Matrix3& latvec = lat.latvec; - if (latName == "none") + if (latName == "user_defined_lattice") { - ModuleBase::WARNING_QUIT("UnitCell", "to use fixed_ibrav, latname must be provided"); - } - else if (latName == "sc") // ibrav = 1 - { - double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - - latvec.Zero(); - latvec.e11 = latvec.e22 = latvec.e33 = celldm; - } - else if (latName == "fcc") // ibrav = 2 - { - double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)) / std::sqrt(2.0); - - latvec.e11 = -celldm; - latvec.e12 = 0.0; - latvec.e13 = celldm; - latvec.e21 = 0.0; - latvec.e22 = celldm; - latvec.e23 = celldm; - latvec.e31 = -celldm; - latvec.e32 = celldm; - latvec.e33 = 0.0; - } - else if (latName == "bcc") // ibrav = 3 - { - double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)) - / std::sqrt(3.0); - - latvec.e11 = celldm; - latvec.e12 = celldm; - latvec.e13 = celldm; - latvec.e21 = -celldm; - latvec.e22 = celldm; - latvec.e23 = celldm; - latvec.e31 = -celldm; - latvec.e32 = -celldm; - latvec.e33 = celldm; - } - else if (latName == "hexagonal") // ibrav = 4 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) - + pow(latvec.e33, 2)); - double e22 = sqrt(3.0) / 2.0; - - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = 0.0; - latvec.e21 = -0.5 * celldm1; - latvec.e22 = celldm1 * e22; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "trigonal") // ibrav = 5 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) - + pow(latvec.e23, 2)); - double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 - + latvec.e13 * latvec.e23); - double cos12 = celldm12 / celldm1 / celldm2; - - if (cos12 <= -0.5 || cos12 >= 1.0) - { - ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); - } - double t1 = sqrt(1.0 + 2.0 * cos12); - double t2 = sqrt(1.0 - cos12); - - double e11 = celldm1 * t2 / sqrt(2.0); - double e12 = -celldm1 * t2 / sqrt(6.0); - double e13 = celldm1 * t1 / sqrt(3.0); - double e22 = celldm1 * sqrt(2.0) * t2 / sqrt(3.0); - - latvec.e11 = e11; - latvec.e12 = e12; - latvec.e13 = e13; - latvec.e21 = 0.0; - latvec.e22 = e22; - latvec.e23 = e13; - latvec.e31 = -e11; - latvec.e32 = e12; - latvec.e33 = e13; - } - else if (latName == "st") // ibrav = 6 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) - + pow(latvec.e33, 2)); - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = 0.0; - latvec.e21 = 0.0; - latvec.e22 = celldm1; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "bct") // ibrav = 7 - { - double celldm1 = std::abs(latvec.e11); - double celldm2 = std::abs(latvec.e13); - - latvec.e11 = celldm1; - latvec.e12 = -celldm1; - latvec.e13 = celldm2; - latvec.e21 = celldm1; - latvec.e22 = celldm1; - latvec.e23 = celldm2; - latvec.e31 = -celldm1; - latvec.e32 = -celldm1; - latvec.e33 = celldm2; - } - else if (latName == "so") // ibrav = 8 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) - + pow(latvec.e23, 2)); - double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) - + pow(latvec.e33, 2)); - - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = 0.0; - latvec.e21 = 0.0; - latvec.e22 = celldm2; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "baco") // ibrav = 9 - { - double celldm1 = std::abs(latvec.e11); - double celldm2 = std::abs(latvec.e22); - double celldm3 = std::abs(latvec.e33); - - latvec.e11 = celldm1; - latvec.e12 = celldm2; - latvec.e13 = 0.0; - latvec.e21 = -celldm1; - latvec.e22 = celldm2; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "fco") // ibrav = 10 - { - double celldm1 = std::abs(latvec.e11); - double celldm2 = std::abs(latvec.e22); - double celldm3 = std::abs(latvec.e33); - - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = celldm3; - latvec.e21 = celldm1; - latvec.e22 = celldm2; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = celldm2; - latvec.e33 = celldm3; - } - else if (latName == "bco") // ibrav = 11 - { - double celldm1 = std::abs(latvec.e11); - double celldm2 = std::abs(latvec.e12); - double celldm3 = std::abs(latvec.e13); - - latvec.e11 = celldm1; - latvec.e12 = celldm2; - latvec.e13 = celldm3; - latvec.e21 = -celldm1; - latvec.e22 = celldm2; - latvec.e23 = celldm3; - latvec.e31 = -celldm1; - latvec.e32 = -celldm2; - latvec.e33 = celldm3; - } - else if (latName == "sm") // ibrav = 12 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) - + pow(latvec.e23, 2)); - double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) - + pow(latvec.e33, 2)); - double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 - + latvec.e13 * latvec.e23); - double cos12 = celldm12 / celldm1 / celldm2; - - double e21 = celldm2 * cos12; - double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12); - - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = 0.0; - latvec.e21 = e21; - latvec.e22 = e22; - latvec.e23 = 0.0; - latvec.e31 = 0.0; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "bacm") // ibrav = 13 - { - double celldm1 = std::abs(latvec.e11); - double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) - + pow(latvec.e23, 2)); - double celldm3 = std::abs(latvec.e13); - - double cos12 = latvec.e21 / celldm2; - if (cos12 >= 1.0) - { - ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); - } - - double e21 = celldm2 * cos12; - double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12); - - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = -celldm3; - latvec.e21 = e21; - latvec.e22 = e22; - latvec.e23 = 0.0; - latvec.e31 = celldm1; - latvec.e32 = 0.0; - latvec.e33 = celldm3; - } - else if (latName == "triclinic") // ibrav = 14 - { - double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) - + pow(latvec.e13, 2)); - double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) - + pow(latvec.e23, 2)); - double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) - + pow(latvec.e33, 2)); - double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 - + latvec.e13 * latvec.e23); - double cos12 = celldm12 / celldm1 / celldm2; - double celldm13 = (latvec.e11 * latvec.e31 + latvec.e12 * latvec.e32 - + latvec.e13 * latvec.e33); - double cos13 = celldm13 / celldm1 / celldm3; - double celldm23 = (latvec.e21 * latvec.e31 + latvec.e22 * latvec.e32 - + latvec.e23 * latvec.e33); - double cos23 = celldm23 / celldm2 / celldm3; - - double sin12 = std::sqrt(1.0 - cos12 * cos12); - if (cos12 >= 1.0) - { - ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); - } + ModuleBase::WARNING_QUIT("UnitCell", "to use fixed_ibrav, latname must be provided"); + } + else if (latName == "sc") // ibrav = 1 + { + double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); - latvec.e11 = celldm1; - latvec.e12 = 0.0; - latvec.e13 = 0.0; - latvec.e21 = celldm2 * cos12; - latvec.e22 = celldm2 * sin12; - latvec.e23 = 0.0; - latvec.e31 = celldm3 * cos13; - latvec.e32 = celldm3 * (cos23 - cos13 * cos12) / sin12; - double term = 1.0 + 2.0 * cos12 * cos13 * cos23 - cos12 * cos12 - - cos13 * cos13 - cos23 * cos23; - term = sqrt(term) / sin12; - latvec.e33 = celldm3 * term; + latvec.Zero(); + latvec.e11 = latvec.e22 = latvec.e33 = celldm; + } + else if (latName == "fcc") // ibrav = 2 + { + double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)) / std::sqrt(2.0); + + latvec.e11 = -celldm; + latvec.e12 = 0.0; + latvec.e13 = celldm; + latvec.e21 = 0.0; + latvec.e22 = celldm; + latvec.e23 = celldm; + latvec.e31 = -celldm; + latvec.e32 = celldm; + latvec.e33 = 0.0; + } + else if (latName == "bcc") // ibrav = 3 + { + double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)) + / std::sqrt(3.0); + + latvec.e11 = celldm; + latvec.e12 = celldm; + latvec.e13 = celldm; + latvec.e21 = -celldm; + latvec.e22 = celldm; + latvec.e23 = celldm; + latvec.e31 = -celldm; + latvec.e32 = -celldm; + latvec.e33 = celldm; + } + else if (latName == "hexagonal") // ibrav = 4 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) + + pow(latvec.e33, 2)); + double e22 = sqrt(3.0) / 2.0; + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = 0.0; + latvec.e21 = -0.5 * celldm1; + latvec.e22 = celldm1 * e22; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "trigonal") // ibrav = 5 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) + + pow(latvec.e23, 2)); + double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 + + latvec.e13 * latvec.e23); + double cos12 = celldm12 / celldm1 / celldm2; + + if (cos12 <= -0.5 || cos12 >= 1.0) + { + ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); + } + double t1 = sqrt(1.0 + 2.0 * cos12); + double t2 = sqrt(1.0 - cos12); + + double e11 = celldm1 * t2 / sqrt(2.0); + double e12 = -celldm1 * t2 / sqrt(6.0); + double e13 = celldm1 * t1 / sqrt(3.0); + double e22 = celldm1 * sqrt(2.0) * t2 / sqrt(3.0); + + latvec.e11 = e11; + latvec.e12 = e12; + latvec.e13 = e13; + latvec.e21 = 0.0; + latvec.e22 = e22; + latvec.e23 = e13; + latvec.e31 = -e11; + latvec.e32 = e12; + latvec.e33 = e13; + } + else if (latName == "st") // ibrav = 6 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) + + pow(latvec.e33, 2)); + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = 0.0; + latvec.e21 = 0.0; + latvec.e22 = celldm1; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "bct") // ibrav = 7 + { + double celldm1 = std::abs(latvec.e11); + double celldm2 = std::abs(latvec.e13); + + latvec.e11 = celldm1; + latvec.e12 = -celldm1; + latvec.e13 = celldm2; + latvec.e21 = celldm1; + latvec.e22 = celldm1; + latvec.e23 = celldm2; + latvec.e31 = -celldm1; + latvec.e32 = -celldm1; + latvec.e33 = celldm2; + } + else if (latName == "so") // ibrav = 8 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) + + pow(latvec.e23, 2)); + double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) + + pow(latvec.e33, 2)); + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = 0.0; + latvec.e21 = 0.0; + latvec.e22 = celldm2; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "baco") // ibrav = 9 + { + double celldm1 = std::abs(latvec.e11); + double celldm2 = std::abs(latvec.e22); + double celldm3 = std::abs(latvec.e33); + + latvec.e11 = celldm1; + latvec.e12 = celldm2; + latvec.e13 = 0.0; + latvec.e21 = -celldm1; + latvec.e22 = celldm2; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "fco") // ibrav = 10 + { + double celldm1 = std::abs(latvec.e11); + double celldm2 = std::abs(latvec.e22); + double celldm3 = std::abs(latvec.e33); + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = celldm3; + latvec.e21 = celldm1; + latvec.e22 = celldm2; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = celldm2; + latvec.e33 = celldm3; + } + else if (latName == "bco") // ibrav = 11 + { + double celldm1 = std::abs(latvec.e11); + double celldm2 = std::abs(latvec.e12); + double celldm3 = std::abs(latvec.e13); + + latvec.e11 = celldm1; + latvec.e12 = celldm2; + latvec.e13 = celldm3; + latvec.e21 = -celldm1; + latvec.e22 = celldm2; + latvec.e23 = celldm3; + latvec.e31 = -celldm1; + latvec.e32 = -celldm2; + latvec.e33 = celldm3; + } + else if (latName == "sm") // ibrav = 12 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) + + pow(latvec.e23, 2)); + double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) + + pow(latvec.e33, 2)); + double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 + + latvec.e13 * latvec.e23); + double cos12 = celldm12 / celldm1 / celldm2; + + double e21 = celldm2 * cos12; + double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12); + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = 0.0; + latvec.e21 = e21; + latvec.e22 = e22; + latvec.e23 = 0.0; + latvec.e31 = 0.0; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "bacm") // ibrav = 13 + { + double celldm1 = std::abs(latvec.e11); + double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) + + pow(latvec.e23, 2)); + double celldm3 = std::abs(latvec.e13); + + double cos12 = latvec.e21 / celldm2; + if (cos12 >= 1.0) + { + ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); + } + + double e21 = celldm2 * cos12; + double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12); + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = -celldm3; + latvec.e21 = e21; + latvec.e22 = e22; + latvec.e23 = 0.0; + latvec.e31 = celldm1; + latvec.e32 = 0.0; + latvec.e33 = celldm3; + } + else if (latName == "triclinic") // ibrav = 14 + { + double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2) + + pow(latvec.e13, 2)); + double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2) + + pow(latvec.e23, 2)); + double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2) + + pow(latvec.e33, 2)); + double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22 + + latvec.e13 * latvec.e23); + double cos12 = celldm12 / celldm1 / celldm2; + double celldm13 = (latvec.e11 * latvec.e31 + latvec.e12 * latvec.e32 + + latvec.e13 * latvec.e33); + double cos13 = celldm13 / celldm1 / celldm3; + double celldm23 = (latvec.e21 * latvec.e31 + latvec.e22 * latvec.e32 + + latvec.e23 * latvec.e33); + double cos23 = celldm23 / celldm2 / celldm3; + + double sin12 = std::sqrt(1.0 - cos12 * cos12); + if (cos12 >= 1.0) + { + ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!"); + } + + latvec.e11 = celldm1; + latvec.e12 = 0.0; + latvec.e13 = 0.0; + latvec.e21 = celldm2 * cos12; + latvec.e22 = celldm2 * sin12; + latvec.e23 = 0.0; + latvec.e31 = celldm3 * cos13; + latvec.e32 = celldm3 * (cos23 - cos13 * cos12) / sin12; + double term = 1.0 + 2.0 * cos12 * cos13 * cos23 - cos12 * cos12 + - cos13 * cos13 - cos23 * cos23; + term = sqrt(term) / sin12; + latvec.e33 = celldm3 * term; } else { - std::cout << "latname is : " << latName << std::endl; - ModuleBase::WARNING_QUIT("unitcell::remake_cell", - "latname type not supported!"); + std::cout << "latname is : " << latName << std::endl; + ModuleBase::WARNING_QUIT("unitcell::remake_cell", + "latname type not supported!"); } } diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index fa7f57dc60..0e7cbef3ec 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -176,13 +176,15 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) if(PARAM.inp.init_chg == "dm") { //! 13.1.1) init density matrix from file - std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; + std::string dmfile = PARAM.globalv.global_readin_dir + "dmrs1_nao.csr"; LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); + GlobalV::ofs_running << " Read density matrix (real space) from file: " + << dmfile << std::endl; } if(PARAM.inp.init_chg == "hr") { //! 13.1.2) init HR from file - std::string hrfile = PARAM.globalv.global_readin_dir + "/hrs1_nao.csr"; + std::string hrfile = PARAM.globalv.global_readin_dir + "hrs1_nao.csr"; LCAO_domain::init_hr_from_file( hrfile, dynamic_cast*>(this->p_hamilt)->getHR(), diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index d018181b3e..07419765c9 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -41,6 +41,7 @@ list(APPEND objects parse_args.cpp module_output/orb_io.cpp module_output/filename.cpp + module_output/ucell_io.cpp ) list(APPEND objects_advanced diff --git a/source/source_io/module_chgpot/write_elecstat_pot.cpp b/source/source_io/module_chgpot/write_elecstat_pot.cpp index f2e69c0c2e..94b85a9d37 100644 --- a/source/source_io/module_chgpot/write_elecstat_pot.cpp +++ b/source/source_io/module_chgpot/write_elecstat_pot.cpp @@ -21,7 +21,8 @@ void write_elecstat_pot( const Charge* const chr, const UnitCell* ucell, const double* v_eff, - const surchem& solvent) + const surchem& solvent, + const int precision) { ModuleBase::TITLE("ModuleIO", "write_elecstat_pot"); ModuleBase::timer::tick("ModuleIO", "write_elecstat_pot"); @@ -88,7 +89,6 @@ void write_elecstat_pot( //------------------------------------------- //! Write down the electrostatic potential //------------------------------------------- - int precision = 9; int is = -1; double ef_tmp = 0.0; int out_fermi = 0; diff --git a/source/source_io/module_chgpot/write_elecstat_pot.h b/source/source_io/module_chgpot/write_elecstat_pot.h index bd3f2a8734..bee575b95c 100644 --- a/source/source_io/module_chgpot/write_elecstat_pot.h +++ b/source/source_io/module_chgpot/write_elecstat_pot.h @@ -19,6 +19,8 @@ namespace ModuleIO /// @param chr /// @param ucell_ /// @param v_eff_fixed +/// @param solvent: for solvation model +/// #param precision: output precision void write_elecstat_pot( #ifdef __MPI const int& bz, @@ -30,7 +32,8 @@ void write_elecstat_pot( const Charge* const chr, const UnitCell* ucell_, const double* v_eff_fixed, - const surchem& solvent); + const surchem& solvent, + const int precision); } // namespace ModuleIO diff --git a/source/source_io/module_chgpot/write_init.cpp b/source/source_io/module_chgpot/write_init.cpp index 8455e0efe3..8d41e61769 100644 --- a/source/source_io/module_chgpot/write_init.cpp +++ b/source/source_io/module_chgpot/write_init.cpp @@ -56,7 +56,8 @@ void ModuleIO::write_chg_init( istep, ss.str(), fermi_energy, - &(ucell)); + &(ucell), + inp.out_chg[1]); } } return; @@ -74,7 +75,7 @@ void ModuleIO::write_pot_init( const int nspin = inp.nspin; assert(nspin == 1 || nspin ==2 || nspin == 4); - if (inp.out_pot == 3) + if (inp.out_pot[0] == 3) { for (int is = 0; is < nspin; is++) { diff --git a/source/source_io/module_ctrl/ctrl_output_fp.cpp b/source/source_io/module_ctrl/ctrl_output_fp.cpp index 7b5a41408e..11aa950944 100644 --- a/source/source_io/module_ctrl/ctrl_output_fp.cpp +++ b/source/source_io/module_ctrl/ctrl_output_fp.cpp @@ -82,7 +82,7 @@ void ctrl_output_fp(UnitCell& ucell, chr.rho_save[is], is, nspin, - istep_in, + istep, // change istep_in to istep, mohan 20260222 fn, pelec->eferm.get_efval(is), &(ucell), @@ -108,7 +108,7 @@ void ctrl_output_fp(UnitCell& ucell, } // 5) write potential - if (PARAM.inp.out_pot == 1 || PARAM.inp.out_pot == 3) + if (PARAM.inp.out_pot[0] == 1 || PARAM.inp.out_pot[0] == 3) { for (int is = 0; is < nspin; is++) { @@ -134,11 +134,11 @@ void ctrl_output_fp(UnitCell& ucell, fn, 0.0, // efermi &(ucell), - 3, // precision + PARAM.inp.out_pot[1], // precision 0); // out_fermi } } - else if (PARAM.inp.out_pot == 2) + else if (PARAM.inp.out_pot[0] == 2) { std::string fn = PARAM.globalv.global_out_dir + "potes"; fn += geom_block + ".cube"; @@ -154,7 +154,8 @@ void ctrl_output_fp(UnitCell& ucell, &chr, &(ucell), pelec->pot->get_fixed_v(), - solvent); + solvent, + PARAM.inp.out_pot[1]); } // 6) write ELF diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index d89993ce1a..3c074fab57 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -128,7 +128,8 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, { const int precision = inp.out_dmr[1]; - ModuleIO::write_dmr(dm->get_DMR_vector(), precision, pv, out_app_flag, ucell.get_iat2iwt(), ucell.nat, istep); + ModuleIO::write_dmr(dm->get_DMR_vector(), &ucell, precision, pv, out_app_flag, + ucell.get_iat2iwt(), ucell.nat, istep); } //------------------------------------------------------------------ @@ -143,7 +144,7 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, } const int precision = inp.out_dmk[1]; - ModuleIO::write_dmk(dm->get_DMK_vector(), precision, efermis, &(ucell), pv, istep); + ModuleIO::write_dmk(dm->get_DMK_vector(), kv, precision, efermis, &(ucell), pv, istep); } //------------------------------------------------------------------ diff --git a/source/source_io/module_dm/test/write_dmk_test.cpp b/source/source_io/module_dm/test/write_dmk_test.cpp index 95dbe118b9..7ae441a4a3 100644 --- a/source/source_io/module_dm/test/write_dmk_test.cpp +++ b/source/source_io/module_dm/test/write_dmk_test.cpp @@ -148,8 +148,15 @@ TEST(DMKTest,WriteDMK) { PARAM.sys.global_out_dir = "./"; const int istep = -1; - ModuleIO::write_dmk(dmk, 3, efs, ucell, pv, istep); - ModuleIO::write_dmk(dmk_multik, 3, efs, ucell, pv, istep); + K_Vectors kv; + kv.set_nkstot(1); + kv.set_nks(1); + kv.kvec_c.resize(1); + kv.kvec_c[0].x = 0.0; + kv.kvec_c[0].y = 0.0; + kv.kvec_c[0].z = 0.0; + ModuleIO::write_dmk(dmk, kv, 3, efs, ucell, pv, istep); + ModuleIO::write_dmk(dmk_multik, kv, 3, efs, ucell, pv, istep); std::ifstream ifs; int pass = 0; @@ -305,9 +312,16 @@ TEST(DMKTest, ReadDMK) { GlobalV::ofs_warning.open("warning.log"); - EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk, ofs_running)); - ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik, ofs_running); - EXPECT_TRUE(ModuleIO::read_dmk(1, 1, pv, "./support/", dmk_multik, ofs_running)); + K_Vectors kv; + kv.set_nkstot(1); + kv.set_nks(1); + kv.kvec_c.resize(1); + kv.kvec_c[0].x = 0.0; + kv.kvec_c[0].y = 0.0; + kv.kvec_c[0].z = 0.0; + EXPECT_TRUE(ModuleIO::read_dmk(1, 1, kv, pv, "./support/", dmk, ofs_running)); + ModuleIO::read_dmk(1, 1, kv, pv, "./support/", dmk_multik, ofs_running); + EXPECT_TRUE(ModuleIO::read_dmk(1, 1, kv, pv, "./support/", dmk_multik, ofs_running)); EXPECT_EQ(dmk.size(), 1); EXPECT_EQ(dmk_multik.size(), 1); EXPECT_EQ(dmk[0].size(), pv.get_local_size()); diff --git a/source/source_io/module_dm/write_dmk.cpp b/source/source_io/module_dm/write_dmk.cpp index cc999c68bc..3e454737a9 100644 --- a/source/source_io/module_dm/write_dmk.cpp +++ b/source/source_io/module_dm/write_dmk.cpp @@ -4,56 +4,7 @@ #include "source_base/module_external/scalapack_connector.h" #include "source_base/timer.h" #include "source_io/module_parameter/parameter.h" - -/* -The format of the DMK file is as follows: -''' - - - - - - ... - ... -Direct - - -... - - -... - - - (fermi energy) - - - -... -''' - - -Example: -''' -sc - 5.29177 - 1 0 0 - 0 1 0 - 0 0 1 - H - 2 -Direct - 0 0 0.933859999999186 - 0 0 0.0661400000008143 - - 1 - -0.0883978533958687 (fermi energy) - 10 10 - - 5.773e-01 3.902e-02 1.661e-02 4.797e-17 -2.255e-17 5.773e-01 3.902e-02 --1.661e-02 -1.461e-17 -4.414e-17 - ... - ''' - */ +#include "source_io/module_output/ucell_io.h" std::string ModuleIO::dmk_gen_fname(const bool gamma_only, const int ispin, const int nspin, const int ik, const int istep) { @@ -65,14 +16,14 @@ std::string ModuleIO::dmk_gen_fname(const bool gamma_only, const int ispin, cons std::string fname = "dm"; if (!gamma_only) - { - fname += "k" + std::to_string(ik + 1); + { + fname += "k" + std::to_string(ik + 1); } - if (nspin == 2) - { - fname += "s" + std::to_string(ispin + 1); - } + if (nspin == 2) + { + fname += "s" + std::to_string(ispin + 1); + } if( istep >= 0 ) { @@ -84,57 +35,7 @@ std::string ModuleIO::dmk_gen_fname(const bool gamma_only, const int ispin, cons return fname; } -void ModuleIO::dmk_write_ucell(std::ofstream& ofs, const UnitCell* ucell) -{ - // write the UnitCell information - ofs << " " << ucell->latName << std::endl; - ofs << " " << ucell->lat0 * ModuleBase::BOHR_TO_A << std::endl; - ofs << " " << ucell->latvec.e11 << " " << ucell->latvec.e12 << " " << ucell->latvec.e13 << std::endl; - ofs << " " << ucell->latvec.e21 << " " << ucell->latvec.e22 << " " << ucell->latvec.e23 << std::endl; - ofs << " " << ucell->latvec.e31 << " " << ucell->latvec.e32 << " " << ucell->latvec.e33 << std::endl; - for (int it = 0; it < ucell->ntype; it++) - { - ofs << " " << ucell->atoms[it].label; - } - ofs << std::endl; - for (int it = 0; it < ucell->ntype; it++) - { - ofs << " " << ucell->atoms[it].na; - } - ofs << std::endl; - ofs << " Direct" << std::endl; - for (int it = 0; it < ucell->ntype; it++) - { - Atom* atom = &ucell->atoms[it]; - ofs << std::setprecision(15); - for (int ia = 0; ia < ucell->atoms[it].na; ia++) - { - ofs << " " << atom->taud[ia].x << " " << atom->taud[ia].y << " " << atom->taud[ia].z << std::endl; - } - } -} -void ModuleIO::dmk_read_ucell(std::ifstream& ifs) -{ - std::string tmp; - for (int i = 0; i < 6; i++) - { - std::getline(ifs, tmp); // latName + lat0 + latvec + atom label - } - std::getline(ifs, tmp); // atom number of each type - - std::istringstream iss(tmp); - int natom = 0; - int total_natom = 0; - while (iss >> natom) - { - total_natom += natom; - } - for (int i = 0; i < total_natom + 1; i++) - { - std::getline(ifs, tmp); // Direct + atom coordinates - } -} void ModuleIO::dmk_readData(std::ifstream& ifs, double& data) { @@ -156,17 +57,18 @@ void ModuleIO::dmk_readData(std::ifstream& ifs, std::complex& data) else { ModuleBase::WARNING_QUIT("ModuleIO::dmk_readData", - "Invalid complex number format in dmk: " + complex_str); + "Invalid complex number format in dmk: " + complex_str); } } template bool ModuleIO::read_dmk(const int nspin, - const int nk, - const Parallel_2D& pv, - const std::string& dmk_dir, - std::vector>& dmk, - std::ofstream &ofs_running) + const int nk, + const K_Vectors &kv, + const Parallel_2D& pv, + const std::string& dmk_dir, + std::vector>& dmk, + std::ofstream &ofs_running) { ModuleBase::TITLE("ModuleIO", "read_dmk"); ModuleBase::timer::tick("ModuleIO", "read_dmk"); @@ -201,31 +103,28 @@ bool ModuleIO::read_dmk(const int nspin, read_success = false; break; } - else - { + else + { ofs_running << " Read density matrix file " << fn << " for k-point " << ik+1 << std::endl; - } - - // read the UnitCell - dmk_read_ucell(ifs); + } - int spin_tmp = 0; - ModuleBase::GlobalFunc::READ_VALUE(ifs, spin_tmp); + int spin_tmp = 0; + ModuleBase::GlobalFunc::READ_VALUE(ifs, spin_tmp); double fermi_tmp = 0.0; - ModuleBase::GlobalFunc::READ_VALUE(ifs, fermi_tmp); + ModuleBase::GlobalFunc::READ_VALUE(ifs, fermi_tmp); int nlocal_tmp = 0; - ModuleBase::GlobalFunc::READ_VALUE(ifs, nlocal_tmp); + ModuleBase::GlobalFunc::READ_VALUE(ifs, nlocal_tmp); if(nlocal_tmp==nlocal) - { - ofs_running << " number of basis (nlocal) is correct: " << nlocal << std::endl; - } - else - { - ModuleBase::WARNING_QUIT("ModuleIO::read_dmk","nlocal does not match!"); - } + { + ofs_running << " number of basis (nlocal) is correct: " << nlocal << std::endl; + } + else + { + ModuleBase::WARNING_QUIT("ModuleIO::read_dmk","nlocal does not match!"); + } // read the DMK data const size_t index_k = ik + nk * ispin; @@ -259,17 +158,18 @@ bool ModuleIO::read_dmk(const int nspin, pv_glb.set(nlocal, nlocal, nlocal, pv.blacs_ctxt); for (int ik = 0; ik < nspin * nk; ik++) { - Cpxgemr2d(nlocal, - nlocal, - dmk_global[ik].data(), - 1, - 1, - pv_glb.desc, - dmk[ik].data(), - 1, - 1, - const_cast(pv.desc), - pv_glb.blacs_ctxt); + Cpxgemr2d( + nlocal, + nlocal, + dmk_global[ik].data(), + 1, + 1, + pv_glb.desc, + dmk[ik].data(), + 1, + 1, + const_cast(pv.desc), + pv_glb.blacs_ctxt); } #else dmk = dmk_global; @@ -281,11 +181,12 @@ bool ModuleIO::read_dmk(const int nspin, template void ModuleIO::write_dmk(const std::vector>& dmk, - const int precision, - const std::vector& efs, - const UnitCell* ucell, - const Parallel_2D& pv, - const int istep) + const K_Vectors &kv, + const int precision, + const std::vector& efs, + const UnitCell* ucell, + const Parallel_2D& pv, + const int istep) { ModuleBase::TITLE("ModuleIO", "write_dmk"); ModuleBase::timer::tick("ModuleIO", "write_dmk"); @@ -309,8 +210,6 @@ void ModuleIO::write_dmk(const std::vector>& dmk, Parallel_2D pv_glb; - // when nspin == 2, assume the order of K in dmk is K1_up, K2_up, ..., - // K1_down, K2_down, ... for (int ispin = 0; ispin < nspin; ispin++) { for (int ik = 0; ik < nk; ik++) @@ -319,83 +218,97 @@ void ModuleIO::write_dmk(const std::vector>& dmk, std::vector dmk_global(my_rank == 0 ? nlocal * nlocal : 0); #ifdef __MPI pv_glb.set(nlocal, nlocal, nlocal, pv.blacs_ctxt); - Cpxgemr2d(nlocal, - nlocal, - const_cast(dmk[ik + nk * ispin].data()), - 1, - 1, - const_cast(pv.desc), - dmk_global.data(), - 1, - 1, - pv_glb.desc, - pv_glb.blacs_ctxt); + Cpxgemr2d( + nlocal, + nlocal, + const_cast(dmk[ik + nk * ispin].data()), + 1, + 1, + const_cast(pv.desc), + dmk_global.data(), + 1, + 1, + pv_glb.desc, + pv_glb.blacs_ctxt); #else dmk_global = dmk[ik + nk * ispin]; #endif if (my_rank == 0) { - std::string fn = PARAM.globalv.global_out_dir + dmk_gen_fname(gamma_only, ispin, nspin, ik, istep); + std::string fn = PARAM.globalv.global_out_dir + + dmk_gen_fname(gamma_only, ispin, nspin, ik, istep); + std::ofstream ofs(fn.c_str()); - if (!ofs) - { - ModuleBase::WARNING("ModuleIO::write_dmk", "Can't create DENSITY MATRIX File < " + fn + " >."); - continue; - } - else - { -// std::cout << " Write the density matrix to file " << fn << std::endl; - } + ofs << " --- Ionic Step " << istep+1 << " ---" << std::endl; - // write the UnitCell information - dmk_write_ucell(ofs, ucell); + if (!ofs) + { + ModuleBase::WARNING("ModuleIO::write_dmk", "Can't create DENSITY MATRIX File < " + fn + " >."); + continue; + } + else + { + //std::cout << " Write the density matrix to file " << fn << std::endl; + } - ofs << "\n " << nspin << " (nspin)"; // nspin - ofs << "\n " << std::fixed << std::setprecision(5) << efs[ispin] - << " (fermi energy)"; - ofs << "\n " << nlocal << " (number of basis)" << std::endl; + // information about density matrix at this k-point + ofs << " " << nspin << " # number of spin directions" << std::endl; + ofs << " " << ispin+1 << " # spin index" << std::endl; + ofs << " " << kv.get_nkstot_full() << " # total k points " << std::endl; + ofs << " " << kv.get_nkstot() << " # total k points after symmetrized (if open) " << std::endl; + ofs << " " << ik+1 << " # k-point index " << std::endl; + ofs << " " << kv.kvec_c[ik].x << " " << kv.kvec_c[ik].y << " " << kv.kvec_c[ik].z + << " # k point coordinate (Cartesian) " << std::endl; + ofs << " " << kv.kvec_d[ik].x << " " << kv.kvec_d[ik].y << " " << kv.kvec_d[ik].z + << " # k point coordinate (direct) " << std::endl; + ofs << " " << kv.wk[ik] << " # weight of this k point" << std::endl; + ofs << " " << efs[ispin] << " # Fermi energy in Ry " << std::endl; + ofs << " " << nlocal << " # number of localized basis " << std::endl; + ofs << " " << nlocal << " " << nlocal << " # size of this matrix " << std::endl; + ofs << std::endl; + + // write ucell + ModuleIO::UcellIO::write_ucell(ofs, ucell); ofs << std::fixed; ofs << std::scientific; ofs << std::setprecision(precision); ofs << std::right; -// ofs << std::showpos; // show positive label for (int i = 0; i < nlocal; ++i) { + const size_t ii = i * nlocal; for (int j = 0; j < nlocal; ++j) { if (std::is_same::value) { - if (j % 8 == 0) - { - ofs << "\n"; - } - ofs << " " << dmk_global[i * nlocal + j]; + if (j % 8 == 0) + { + ofs << "\n"; + } + ofs << " " << dmk_global[ii + j]; } else if (std::is_same, T>::value) { - if (j % 4 == 0) - { - ofs << "\n"; - } - - double real_v = std::real(dmk_global[i * nlocal + j]); - if(std::abs(real_v) < dm_thr) - { - real_v = 0.0; - } - double imag_v = std::imag(dmk_global[i * nlocal + j]); - if(std::abs(imag_v) < dm_thr) - { - imag_v = 0.0; - } + if (j % 4 == 0) + { + ofs << "\n"; + } + + double real_v = std::real(dmk_global[ii + j]); + if(std::abs(real_v) < dm_thr) + { + real_v = 0.0; + } + double imag_v = std::imag(dmk_global[ii + j]); + if(std::abs(imag_v) < dm_thr) + { + imag_v = 0.0; + } ofs << " (" << real_v << "," << imag_v << ")"; - // ofs << " (" << std::real(dmk_global[i * nlocal + j]) << "," - // << std::imag(dmk_global[i * nlocal + j]) << ")"; } } } @@ -408,29 +321,34 @@ void ModuleIO::write_dmk(const std::vector>& dmk, } template bool ModuleIO::read_dmk(const int nspin, - const int nk, - const Parallel_2D& pv, - const std::string& dmk_dir, - std::vector>& dmk, - std::ofstream &ofs); + const int nk, + const K_Vectors &kv, + const Parallel_2D& pv, + const std::string& dmk_dir, + std::vector>& dmk, + std::ofstream &ofs); template bool ModuleIO::read_dmk>(const int nspin, - const int nk, - const Parallel_2D& pv, - const std::string& dmk_dir, - std::vector>>& dmk, - std::ofstream &ofs); + const int nk, + const K_Vectors &kv, + const Parallel_2D& pv, + const std::string& dmk_dir, + std::vector>>& dmk, + std::ofstream &ofs); template void ModuleIO::write_dmk(const std::vector>& dmk, - const int precision, - const std::vector& efs, - const UnitCell* ucell, - const Parallel_2D& pv, - const int istep); + const K_Vectors &kv, + const int precision, + const std::vector& efs, + const UnitCell* ucell, + const Parallel_2D& pv, + const int istep); template void ModuleIO::write_dmk>(const std::vector>>& dmk, - const int precision, - const std::vector& efs, - const UnitCell* ucell, - const Parallel_2D& pv, - const int istep); + const K_Vectors &kv, + const int precision, + const std::vector& efs, + const UnitCell* ucell, + const Parallel_2D& pv, + const int istep); + diff --git a/source/source_io/module_dm/write_dmk.h b/source/source_io/module_dm/write_dmk.h index 2fe64a9554..78a4e5ecce 100644 --- a/source/source_io/module_dm/write_dmk.h +++ b/source/source_io/module_dm/write_dmk.h @@ -3,6 +3,7 @@ #include "source_base/parallel_2d.h" #include "source_cell/unitcell.h" +#include "source_cell/klist.h" #include #include @@ -19,21 +20,6 @@ namespace ModuleIO { */ std::string dmk_gen_fname(const bool gamma_only, const int ispin, const int nspin, const int ik, const int istep); -/** - * @brief Writes the unit cell information to a DMK file. - * - * @param ofs The output file stream. - * @param ucell A pointer to the UnitCell object. - */ -void dmk_write_ucell(std::ofstream& ofs, const UnitCell* ucell); - -/** - * @brief Reads the unit cell information lines in a DMK file. - * - * @param ifs The input file stream. - */ -void dmk_read_ucell(std::ifstream& ifs); - /** * @brief Read one double from a file. */ @@ -50,6 +36,7 @@ void dmk_readData(std::ifstream& ifs, std::complex& data); * @tparam T The type of the DMK data. * @param nspin The number of spin components. * @param nk The number of k-points. + * @param k-vector information. * @param pv The Parallel_2D object. Will get the global size and local size * from it, and seperate the data into different processors accordingly. * @param dmk_dir The directory path of the DMK file. @@ -60,10 +47,11 @@ void dmk_readData(std::ifstream& ifs, std::complex& data); template bool read_dmk(const int nspin, const int nk, + const K_Vectors &kv, const Parallel_2D& pv, - const std::string& dmk_dir, - std::vector>& dmk, - std::ofstream &ofs_running); + const std::string& dmk_dir, + std::vector>& dmk, + std::ofstream &ofs_running); /** * @brief Writes the DMK data to a file. @@ -72,6 +60,7 @@ bool read_dmk(const int nspin, * @param dmk A vector containing the DMK data. The first dimension is nspin*nk, * and the second dimension is nlocal*nlocal. DMK is parallel in 2d-block type * if using MPI. + * @param k-vector information. * @param precision The precision of the output of DMK. * @param efs A vector containing the Fermi energies, and should have the same * size as the number of SPIN. @@ -80,6 +69,7 @@ bool read_dmk(const int nspin, */ template void write_dmk(const std::vector>& dmk, + const K_Vectors &kv, const int precision, const std::vector& efs, const UnitCell* ucell, diff --git a/source/source_io/module_dm/write_dmr.cpp b/source/source_io/module_dm/write_dmr.cpp index 0cb040b1d3..713e5a1188 100644 --- a/source/source_io/module_dm/write_dmr.cpp +++ b/source/source_io/module_dm/write_dmr.cpp @@ -3,8 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_lcao/module_hcontainer/output_hcontainer.h" - -#include +#include "source_io/module_output/ucell_io.h" namespace ModuleIO { @@ -35,27 +34,41 @@ std::string dmr_gen_fname(const int out_type, const int ispin, const bool append } void write_dmr_csr(std::string& fname, - hamilt::HContainer* dm_serial, + const UnitCell *ucell, const int precision, - const int istep) + hamilt::HContainer* dm_serial, + const int istep, + const int ispin, + const int nspin) { // write the head: ION step number, basis number and R loop number - std::ofstream ofs; + std::ofstream ofs; // mohan update 2025-05-26 - if(istep<=0) - { - ofs.open(fname); - } - else if(istep>0) - { - ofs.open(fname, std::ios::app); - } + if(istep<=0) + { + ofs.open(fname); + } + else if(istep>0) + { + ofs.open(fname, std::ios::app); + } + - ofs << "IONIC_STEP: " << istep+1 << std::endl; - ofs << "Matrix Dimension of DM(R): " << dm_serial->get_nbasis() << std::endl; - ofs << "Matrix number of DM(R): " << dm_serial->size_R_loop() << std::endl; + ofs << " --- Ionic Step " << istep+1 << " ---" << std::endl; + ofs << " # print density matrix in real space DM(R)" << std::endl; + ofs << " " << nspin << " # number of spin directions" << std::endl; + ofs << " " << ispin+1 << " # spin index" << std::endl; + ofs << " " << dm_serial->get_nbasis() + << " # number of localized basis" << std::endl; + ofs << " " << dm_serial->size_R_loop() + << " # number of Bravais lattice vector R" << std::endl; + ofs << std::endl; + + // write ucell + ModuleIO::UcellIO::write_ucell(ofs, ucell); + ofs << std::endl; // write HR_serial to ofs const double sparse_threshold = 1e-10; @@ -65,6 +78,7 @@ void write_dmr_csr(std::string& fname, } void write_dmr(const std::vector*> dmr, + const UnitCell* ucell, const int precision, const Parallel_2D& paraV, const bool append, @@ -75,29 +89,30 @@ void write_dmr(const std::vector*> dmr, const int nspin = dmr.size(); assert(nspin > 0); for (int ispin = 0; ispin < nspin; ispin++) - { - const int nbasis = dmr[ispin]->get_nbasis(); + { + const int nbasis = dmr[ispin]->get_nbasis(); - // gather the parallel matrix to serial matrix + // gather the parallel matrix to serial matrix #ifdef __MPI - Parallel_Orbitals serialV; - serialV.init(nbasis, nbasis, nbasis, paraV.comm()); - serialV.set_serial(nbasis, nbasis); - serialV.set_atomic_trace(iat2iwt, nat, nbasis); - hamilt::HContainer dm_serial(&serialV); - hamilt::gatherParallels(*dmr[ispin], &dm_serial, 0); + Parallel_Orbitals serialV; + serialV.init(nbasis, nbasis, nbasis, paraV.comm()); + serialV.set_serial(nbasis, nbasis); + serialV.set_atomic_trace(iat2iwt, nat, nbasis); + hamilt::HContainer dm_serial(&serialV); + hamilt::gatherParallels(*dmr[ispin], &dm_serial, 0); #else - hamilt::HContainer dm_serial(*dmr[ispin]); + hamilt::HContainer dm_serial(*dmr[ispin]); #endif - if (GlobalV::MY_RANK == 0) - { + + if (GlobalV::MY_RANK == 0) + { // out_type = 1, csr format; // out_type = 2, npz format (currently not support) const int out_type = 1; - std::string fname = PARAM.globalv.global_out_dir + dmr_gen_fname(out_type, ispin, append, istep); - write_dmr_csr(fname, &dm_serial, precision, istep); - } - } + std::string fname = PARAM.globalv.global_out_dir + dmr_gen_fname(out_type, ispin, append, istep); + write_dmr_csr(fname, ucell, precision, &dm_serial, istep, ispin, nspin); + } + } } } // namespace ModuleIO diff --git a/source/source_io/module_dm/write_dmr.h b/source/source_io/module_dm/write_dmr.h index 4cfb4ef6af..6a2fdf87ba 100644 --- a/source/source_io/module_dm/write_dmr.h +++ b/source/source_io/module_dm/write_dmr.h @@ -3,6 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_cell/unitcell.h" #include @@ -18,22 +19,33 @@ namespace ModuleIO * @param istep The ION step (default: -1), starting from 0. * @return The generated filename as a string. */ -std::string dmr_gen_fname(const int out_type, const int ispin, const bool append = true, const int istep = -1); +std::string dmr_gen_fname(const int out_type, + const int ispin, + const bool append = true, + const int istep = -1); /** * Writes HContainer to a csr file. * * @param fname The name of the file to write the CSR representation to. + * @param ucell stands for unitcell * @param precision Control the ouptut precision * @param dm_serial A pointer to the Hamiltonian container. * @param istep The current step number. */ -void write_dmr_csr(std::string& fname, const int precision, hamilt::HContainer* dm_serial, const int istep); +void write_dmr_csr(std::string& fname, + const UnitCell *ucell, + const int precision, + hamilt::HContainer* dm_serial, + const int istep, + const int ispin, + const int nspin); /** * Writes DMR to a file. * * @param dmr The 2D block parallel matrix representing the density matrix. The first dimension is the spin index. + * @param ucell stands for unitcell * @param precision Control the output precision * @param paraV The parallel 2D object. * @param out_type The output file type. 1: csr, 2: npz. @@ -44,6 +56,7 @@ void write_dmr_csr(std::string& fname, const int precision, hamilt::HContainer*> dmr, + const UnitCell *ucell, const int precision, const Parallel_2D& paraV, const bool append, diff --git a/source/source_io/module_hs/write_HS.hpp b/source/source_io/module_hs/write_HS.hpp index b16dd64a38..d073db4c73 100644 --- a/source/source_io/module_hs/write_HS.hpp +++ b/source/source_io/module_hs/write_HS.hpp @@ -13,83 +13,83 @@ void ModuleIO::write_hsk( const int nspin, const int nks, const int nkstot, - const std::vector &ik2iktot, + const std::vector &ik2iktot, const std::vector &isk, - hamilt::Hamilt* p_hamilt, - const Parallel_Orbitals &pv, + hamilt::Hamilt* p_hamilt, + const Parallel_Orbitals &pv, const bool gamma_only, const bool out_app_flag, const int istep, - std::ofstream &ofs_running) + std::ofstream &ofs_running) { - ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" - ">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - ofs_running << " | " - " |" << std::endl; - ofs_running << " | Write Hamiltonian matrix H(k) or overlap matrix S(k) in numerical |" << std::endl; - ofs_running << " | atomic orbitals at each k-point. |" << std::endl; - ofs_running << " | " - " |" << std::endl; - ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" - ">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - ofs_running << "\n WRITE H(k) OR S(k)" << std::endl; - - for (int ik = 0; ik < nks; ++ik) - { - p_hamilt->updateHk(ik); - bool bit = false; // LiuXh, 2017-03-21 - // if set bit = true, there would be error in soc-multi-core - // calculation, noted by zhengdy-soc - - hamilt::MatrixBlock h_mat; - hamilt::MatrixBlock s_mat; - - p_hamilt->matrix(h_mat, s_mat); - - const int out_label=1; // 1: .txt, 2: .dat - - std::string h_fn = ModuleIO::filename_output(global_out_dir, - "hk","nao",ik,ik2iktot,nspin,nkstot, - out_label,out_app_flag,gamma_only,istep); - - ModuleIO::save_mat(istep, - h_mat.p, - PARAM.globalv.nlocal, - bit, - PARAM.inp.out_mat_hs[1], - 1, - out_app_flag, - h_fn, - pv, - GlobalV::DRANK); + ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" + ">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + ofs_running << " | " + " |" << std::endl; + ofs_running << " | Write Hamiltonian matrix H(k) or overlap matrix S(k) in numerical |" << std::endl; + ofs_running << " | atomic orbitals at each k-point. |" << std::endl; + ofs_running << " | " + " |" << std::endl; + ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" + ">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + ofs_running << "\n WRITE H(k) OR S(k)" << std::endl; + + for (int ik = 0; ik < nks; ++ik) + { + p_hamilt->updateHk(ik); + bool bit = false; // LiuXh, 2017-03-21 + // if set bit = true, there would be error in soc-multi-core + // calculation, noted by zhengdy-soc + + hamilt::MatrixBlock h_mat; + hamilt::MatrixBlock s_mat; + + p_hamilt->matrix(h_mat, s_mat); + + const int out_label=1; // 1: .txt, 2: .dat + + std::string h_fn = ModuleIO::filename_output(global_out_dir, + "hk","nao",ik,ik2iktot,nspin,nkstot, + out_label,out_app_flag,gamma_only,istep); + + ModuleIO::save_mat(istep, + h_mat.p, + PARAM.globalv.nlocal, + bit, + PARAM.inp.out_mat_hs[1], + 1, + out_app_flag, + h_fn, + pv, + GlobalV::DRANK); // mohan note 2025-06-02 // for overlap matrix, the two spin channels yield the same matrix // so we only need to print matrix from one spin channel. - const int current_spin = isk[ik]; - if(current_spin == 1) - { - continue; - } - - std::string s_fn = ModuleIO::filename_output(global_out_dir, - "sk","nao",ik,ik2iktot,nspin,nkstot, - out_label,out_app_flag,gamma_only,istep); - - ofs_running << " The output filename is " << s_fn << std::endl; - - ModuleIO::save_mat(istep, - s_mat.p, - PARAM.globalv.nlocal, - bit, - PARAM.inp.out_mat_hs[1], - 1, - out_app_flag, - s_fn, - pv, - GlobalV::DRANK); - } // end ik + const int current_spin = isk[ik]; + if(current_spin == 1) + { + continue; + } + + std::string s_fn = ModuleIO::filename_output(global_out_dir, + "sk","nao",ik,ik2iktot,nspin,nkstot, + out_label,out_app_flag,gamma_only,istep); + + ofs_running << " The output filename is " << s_fn << std::endl; + + ModuleIO::save_mat(istep, + s_mat.p, + PARAM.globalv.nlocal, + bit, + PARAM.inp.out_mat_hs[1], + 1, + out_app_flag, + s_fn, + pv, + GlobalV::DRANK); + } // end ik } @@ -113,8 +113,8 @@ void ModuleIO::save_mat(const int istep, const bool gamma_only = std::is_same::value; // write .dat file - if (bit) - { + if (bit) + { // write .dat file with MPI #ifdef __MPI FILE* out_matrix = nullptr; @@ -155,10 +155,10 @@ void ModuleIO::save_mat(const int istep, } } - if (reduce) - { - Parallel_Reduce::reduce_all(line, tri ? dim - i : dim); - } + if (reduce) + { + Parallel_Reduce::reduce_all(line, tri ? dim - i : dim); + } if (drank == 0) { @@ -172,10 +172,10 @@ void ModuleIO::save_mat(const int istep, MPI_Barrier(DIAG_WORLD); } - if (drank == 0) - { - fclose(out_matrix); - } + if (drank == 0) + { + fclose(out_matrix); + } // write .dat file without MPI #else FILE* out_matrix = fopen(filename.c_str(), "wb"); @@ -194,28 +194,28 @@ void ModuleIO::save_mat(const int istep, } // end writing .dat file else // write .txt file { - std::ofstream out_matrix; - out_matrix << std::scientific << std::setprecision(precision); + std::ofstream out_matrix; + out_matrix << std::scientific << std::setprecision(precision); #ifdef __MPI if (drank == 0) { - if (app && istep > 0) - { - out_matrix.open(filename.c_str(), std::ofstream::app); - } - else - { - out_matrix.open(filename.c_str()); - } + if (app && istep > 0) + { + out_matrix.open(filename.c_str(), std::ofstream::app); + } + else + { + out_matrix.open(filename.c_str()); + } out_matrix << "#------------------------------------------------------------------------" << std::endl; out_matrix << "# ionic step " << istep+1 << std::endl; // istep starts from 0 out_matrix << "# filename " << filename << std::endl; out_matrix << "# gamma only " << gamma_only << std::endl; - out_matrix << "# rows " << dim << std::endl; - out_matrix << "# columns " << dim << std::endl; + out_matrix << "# rows " << dim << std::endl; + out_matrix << "# columns " << dim << std::endl; out_matrix << "#------------------------------------------------------------------------" << std::endl; - } + } int ir=0; int ic=0; @@ -247,45 +247,45 @@ void ModuleIO::save_mat(const int istep, } } - if (reduce) - { - Parallel_Reduce::reduce_all(line, tri ? dim - i : dim); - } + if (reduce) + { + Parallel_Reduce::reduce_all(line, tri ? dim - i : dim); + } if (drank == 0) { out_matrix << "Row " << i+1 << std::endl; size_t count = 0; - for (int j = (tri ? i : 0); j < dim; j++) - { - out_matrix << " " << line[tri ? j - i : j]; - ++count; - if(count%8==0) - { - if(j!=dim-1) - { - out_matrix << std::endl; - } - } - } - out_matrix << std::endl; + for (int j = (tri ? i : 0); j < dim; j++) + { + out_matrix << " " << line[tri ? j - i : j]; + ++count; + if(count%8==0) + { + if(j!=dim-1) + { + out_matrix << std::endl; + } + } + } + out_matrix << std::endl; } delete[] line; } - if (drank == 0) - { - out_matrix.close(); - } + if (drank == 0) + { + out_matrix.close(); + } #else - if (app) - { - std::ofstream out_matrix(filename.c_str(), std::ofstream::app); - } - else - { - std::ofstream out_matrix(filename.c_str()); - } + if (app) + { + std::ofstream out_matrix(filename.c_str(), std::ofstream::app); + } + else + { + std::ofstream out_matrix(filename.c_str()); + } out_matrix << dim; out_matrix << std::setprecision(precision); diff --git a/source/source_io/module_hs/write_HS_R.cpp b/source/source_io/module_hs/write_HS_R.cpp index 293e315918..521d3f5475 100644 --- a/source/source_io/module_hs/write_HS_R.cpp +++ b/source/source_io/module_hs/write_HS_R.cpp @@ -18,9 +18,9 @@ void ModuleIO::output_HSR(const UnitCell& ucell, const Parallel_Orbitals& pv, LCAO_HS_Arrays& HS_Arrays, const Grid_Driver& grid, // mohan add 2024-04-06 - const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 - hamilt::Hamilt* p_ham, + const K_Vectors& kv, + Plus_U &dftu, // mohan add 20251107 + hamilt::Hamilt* p_ham, #ifdef __EXX const std::vector>>>* Hexxd, const std::vector>>>>* Hexxc, @@ -48,19 +48,19 @@ void ModuleIO::output_HSR(const UnitCell& ucell, { const int spin_now = 0; // jingan add 2021-6-4, modify 2021-12-2 - sparse_format::cal_HSR(ucell, - dftu, // mohan add 20251107 - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham + sparse_format::cal_HSR(ucell, + dftu, // mohan add 20251107 + pv, + HS_Arrays, + grid, + spin_now, + sparse_thr, + kv.nmp, + p_ham #ifdef __EXX - , - Hexxd, - Hexxc + , + Hexxd, + Hexxc #endif ); } @@ -69,21 +69,21 @@ void ModuleIO::output_HSR(const UnitCell& ucell, int spin_now = 1; // save HR of spin down first (the current spin always be down) - sparse_format::cal_HSR(ucell, - dftu, - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham + sparse_format::cal_HSR(ucell, + dftu, + pv, + HS_Arrays, + grid, + spin_now, + sparse_thr, + kv.nmp, + p_ham #ifdef __EXX - , - Hexxd, - Hexxc + , + Hexxd, + Hexxc #endif - ); + ); // cal HR of the spin up if (PARAM.inp.vl_in_h) @@ -94,19 +94,19 @@ void ModuleIO::output_HSR(const UnitCell& ucell, spin_now = 0; } - sparse_format::cal_HSR(ucell, - dftu, - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham + sparse_format::cal_HSR(ucell, + dftu, + pv, + HS_Arrays, + grid, + spin_now, + sparse_thr, + kv.nmp, + p_ham #ifdef __EXX - , - Hexxd, - Hexxc + , + Hexxd, + Hexxc #endif ); } @@ -307,7 +307,7 @@ template void ModuleIO::output_HSR( LCAO_HS_Arrays& HS_Arrays, const Grid_Driver& grid, const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 + Plus_U &dftu, // mohan add 20251107 hamilt::Hamilt* p_ham, #ifdef __EXX const std::vector>>>* Hexxd, @@ -326,7 +326,7 @@ template void ModuleIO::output_HSR>( LCAO_HS_Arrays& HS_Arrays, const Grid_Driver& grid, const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 + Plus_U &dftu, // mohan add 20251107 hamilt::Hamilt>* p_ham, #ifdef __EXX const std::vector>>>* Hexxd, diff --git a/source/source_io/module_output/csr_reader.cpp b/source/source_io/module_output/csr_reader.cpp index 7e85c137b6..df88d8569f 100644 --- a/source/source_io/module_output/csr_reader.cpp +++ b/source/source_io/module_output/csr_reader.cpp @@ -1,5 +1,4 @@ #include "csr_reader.h" - #include "source_base/tool_quit.h" namespace ModuleIO @@ -26,22 +25,50 @@ void csrFileReader::parseFile() // Read the step readLine(); - ss >> tmp_string >> step; + ss >> tmp_string >> tmp_string >> tmp_string >> step; + + //std::cout << " step is " << step << std::endl; + // Read the title + readLine(); + // Read the total spin + readLine(); + // Read the spin index + readLine(); // Read the matrix dimension readLine(); - ss >> tmp_string >> tmp_string >> tmp_string >> tmp_string >> matrixDimension; + ss >> matrixDimension; + //std::cout << " mat dim is " << matrixDimension << std::endl; // Read the number of R readLine(); - ss >> tmp_string >> tmp_string >> tmp_string >> tmp_string >> numberOfR; + ss >> numberOfR; + // std::cout << " number of R is " << numberOfR << std::endl; + readLine(); + + // Read cell + read_ucell(); + + // Read CSR format + readLine(); + readLine(); + readLine(); + readLine(); + readLine(); + readLine(); + readLine(); + readLine(); + readLine(); // read the last line of CSR format // Read the matrices for (int i = 0; i < numberOfR; i++) { + // std::cout << " read R " << i+1 << std::endl; + std::vector RCoord(3); int nonZero = 0; + readLine(); readLine(); ss >> RCoord[0] >> RCoord[1] >> RCoord[2] >> nonZero; RCoordinates.push_back(RCoord); @@ -52,23 +79,60 @@ void csrFileReader::parseFile() // read CSR values readLine(); - for (int i = 0; i < nonZero; i++) + // std::cout << " ss1: " << ss.str() << std::endl; + + readLine(); + size_t count1 = 0; + while (count1 < nonZero) { - ss >> csr_values[i]; - } - // read column indices + if (ss.eof() || ss.fail()) + { + readLine(); + } + if (ss >> csr_values[count1]) + { + count1++; + } + } + // std::cout << "count1=" << count1 << std::endl; + + // read CSR column indices readLine(); - for (int i = 0; i < nonZero; i++) + // std::cout << " ss2: " << ss.str() << std::endl; + + size_t count2 = 0; + while (count2 < nonZero) { - ss >> csr_col_ind[i]; - } + if (ss.eof() || ss.fail()) + { + readLine(); + } + if (ss >> csr_col_ind[count2]) + { + count2++; + } + } + // std::cout << "count2=" << count2 << std::endl; + // read row pointers readLine(); - for (int i = 0; i < matrixDimension + 1; i++) - { - ss >> csr_row_ptr[i]; - } + // std::cout << " ss3: " << ss.str() << std::endl; + size_t count3 = 0; + while (count3 < matrixDimension + 1) + { + if (ss.eof() || ss.fail()) + { + readLine(); + } + if (ss >> csr_row_ptr[count3]) + { + count3++; + } + } + // std::cout << "count3=" << count3 << std::endl; + + // create sparse matrix SparseMatrix matrix(matrixDimension, matrixDimension); matrix.readCSR(csr_values, csr_col_ind, csr_row_ptr); sparse_matrices.push_back(matrix); @@ -137,4 +201,4 @@ template class csrFileReader; // ToDo: T of AtomPair can be std::complex template class csrFileReader>; -} // namespace ModuleIO \ No newline at end of file +} // namespace ModuleIO diff --git a/source/source_io/module_output/csr_reader.h b/source/source_io/module_output/csr_reader.h index 15adf75427..e71bcf8823 100644 --- a/source/source_io/module_output/csr_reader.h +++ b/source/source_io/module_output/csr_reader.h @@ -14,17 +14,30 @@ namespace ModuleIO * @details This class is used to read CSR file * the default format is like: * ``` - * STEP: 0 - * Matrix Dimension of S(R): 4 - * Matrix number of S(R): 2 - * 0 1 1 2 # (0,1,1) is the R coordinate, 2 is the number of non-zero elements - * 4.00e+00 7.00e+00 # non-zero elements - * 3 2 # column indices - * 0 1 2 2 2 # row pointer - * 0 0 0 3 # the second R coordinate and number of non-zero elements - * 5.00e+00 6.00e+00 1.00e+01 - * 2 3 3 - * 0 0 0 2 3 + * --- Ionic Step 1 --- + * # print density matrix in real space DM(R) + * 26 # number of localized basis + * 13 # number of Bravais lattice vector R + * + * unitcell_information + * + * #--------------------------------------------------------# + * # CSR format # + * # Outer loop is the number of Bravais lattice vectors. # + * # First line is Bravais lattice vector index Rx, Ry, Rz, # + * # followed by the number of non-zero elements. # + * # Next are three blocks of data. # + * #--------------------------------------------------------# + * + * -1 0 0 507 + * # CSR values + * 6.73361941e-04 -3.97537783e-05 7.92408228e-04 ... + * # CSR column indices + * 0 1 2 ... + * # CSR row pointers + * 0 26 52 ... + * ... + * * ``` * It will store the R coordinates and sparse matrices as two vectors. * One can use getter functions to get the R coordinates and sparse matrices, @@ -68,4 +81,4 @@ class csrFileReader : public FileReader } // namespace ModuleIO -#endif // READ_CSR_H \ No newline at end of file +#endif // READ_CSR_H diff --git a/source/source_io/module_output/file_reader.cpp b/source/source_io/module_output/file_reader.cpp index 5f24150518..dd36731652 100644 --- a/source/source_io/module_output/file_reader.cpp +++ b/source/source_io/module_output/file_reader.cpp @@ -47,4 +47,32 @@ void FileReader::readLine() } } -} // namespace ModuleIO \ No newline at end of file +void FileReader::read_ucell() +{ + if (ifs.eof()) + { + ModuleBase::WARNING_QUIT("FileReader::read_ucell", "End of file"); + } + + std::string tmp; + for (int i = 0; i < 6; i++) + { + std::getline(ifs, tmp); // latName + lat0 + latvec + atom label + } + std::getline(ifs, tmp); // atom number of each type + + std::istringstream iss(tmp); + int natom = 0; + int total_natom = 0; + while (iss >> natom) + { + total_natom += natom; + } + for (int i = 0; i < total_natom + 1; i++) + { + std::getline(ifs, tmp); // Direct + atom coordinates + } +} + + +} // namespace ModuleIO diff --git a/source/source_io/module_output/file_reader.h b/source/source_io/module_output/file_reader.h index bd2c7481d7..8f484c3969 100644 --- a/source/source_io/module_output/file_reader.h +++ b/source/source_io/module_output/file_reader.h @@ -28,6 +28,9 @@ class FileReader // read a line to string stream void readLine(); + // read unitcell + void read_ucell(); + std::stringstream ss; private: @@ -36,4 +39,4 @@ class FileReader } // namespace ModuleIO -#endif \ No newline at end of file +#endif diff --git a/source/source_io/module_output/sparse_matrix.cpp b/source/source_io/module_output/sparse_matrix.cpp index 10f1cf75db..c6d02495d5 100644 --- a/source/source_io/module_output/sparse_matrix.cpp +++ b/source/source_io/module_output/sparse_matrix.cpp @@ -34,15 +34,25 @@ void SparseMatrix::printToCSR(std::ostream& ofs, int precision) std::vector csr_row_ptr; csr_row_ptr.assign(_rows + 1, 0); + ofs << std::scientific << std::setprecision(precision); + // print the CSR values + ofs << " # CSR values"; + size_t count1 = 0; for (const auto &element : elements) { - ofs << " " << std::fixed << std::scientific << std::setprecision(precision) << element.second; + if(count1%6==0) ofs << std::endl; + count1++; + ofs << " " << element.second; } ofs << std::endl; // print the CSR column indices + ofs << " # CSR column indices"; + size_t count2 = 0; for (const auto &element : elements) { + if(count2%16==0) ofs << std::endl; + count2++; ofs << " " << element.first.second; int row = element.first.first; csr_row_ptr[row + 1]++; @@ -56,11 +66,13 @@ void SparseMatrix::printToCSR(std::ostream& ofs, int precision) } // print the CSR row pointers + ofs << " # CSR row pointers"; for (int i = 0; i < csr_row_ptr.size(); i++) { + if(i%16==0) ofs << std::endl; ofs << " " << csr_row_ptr[i]; } - ofs << std::endl; + ofs << std::endl << std::endl; } /** diff --git a/source/source_io/module_output/ucell_io.cpp b/source/source_io/module_output/ucell_io.cpp new file mode 100644 index 0000000000..1062e7f373 --- /dev/null +++ b/source/source_io/module_output/ucell_io.cpp @@ -0,0 +1,60 @@ +#include "source_io/module_output/ucell_io.h" +#include "source_base/constants.h" + +#include + +namespace ModuleIO { + +void UcellIO::write_ucell(std::ofstream& ofs, const UnitCell* ucell) +{ + // write the UnitCell information + ofs << " " << ucell->latName << std::endl; + ofs << " " << ucell->lat0 * ModuleBase::BOHR_TO_A << std::endl; + ofs << " " << ucell->latvec.e11 << " " << ucell->latvec.e12 << " " << ucell->latvec.e13 << std::endl; + ofs << " " << ucell->latvec.e21 << " " << ucell->latvec.e22 << " " << ucell->latvec.e23 << std::endl; + ofs << " " << ucell->latvec.e31 << " " << ucell->latvec.e32 << " " << ucell->latvec.e33 << std::endl; + for (int it = 0; it < ucell->ntype; it++) + { + ofs << " " << ucell->atoms[it].label; + } + ofs << std::endl; + for (int it = 0; it < ucell->ntype; it++) + { + ofs << " " << ucell->atoms[it].na; + } + ofs << std::endl; + ofs << " Direct" << std::endl; + for (int it = 0; it < ucell->ntype; it++) + { + Atom* atom = &ucell->atoms[it]; + ofs << std::setprecision(15); + for (int ia = 0; ia < ucell->atoms[it].na; ia++) + { + ofs << " " << atom->taud[ia].x << " " << atom->taud[ia].y << " " << atom->taud[ia].z << std::endl; + } + } +} + +void UcellIO::read_ucell(std::ifstream& ifs) +{ + std::string tmp; + for (int i = 0; i < 6; i++) + { + std::getline(ifs, tmp); // latName + lat0 + latvec + atom label + } + std::getline(ifs, tmp); // atom number of each type + + std::istringstream iss(tmp); + int natom = 0; + int total_natom = 0; + while (iss >> natom) + { + total_natom += natom; + } + for (int i = 0; i < total_natom + 1; i++) + { + std::getline(ifs, tmp); // Direct + atom coordinates + } +} + +} // namespace ModuleIO diff --git a/source/source_io/module_output/ucell_io.h b/source/source_io/module_output/ucell_io.h new file mode 100644 index 0000000000..2441fd17da --- /dev/null +++ b/source/source_io/module_output/ucell_io.h @@ -0,0 +1,36 @@ +#ifndef UCELL_IO_H +#define UCELL_IO_H + +#include "source_cell/unitcell.h" + +#include + +namespace ModuleIO { + +/** + * @brief A class for unit cell I/O operations + * + * This class provides methods to write and read unit cell information + * to/from files, particularly for DMK files. + */ +class UcellIO { +public: + /** + * @brief Writes the unit cell information to a file. + * + * @param ofs The output file stream. + * @param ucell A pointer to the UnitCell object. + */ + static void write_ucell(std::ofstream& ofs, const UnitCell* ucell); + + /** + * @brief Reads the unit cell information lines in a file. + * + * @param ifs The input file stream. + */ + static void read_ucell(std::ifstream& ifs); +}; + +} // namespace ModuleIO + +#endif // UCELL_IO_H diff --git a/source/source_io/module_output/write_cube.cpp b/source/source_io/module_output/write_cube.cpp index 79181a5dc0..39c5454d4b 100644 --- a/source/source_io/module_output/write_cube.cpp +++ b/source/source_io/module_output/write_cube.cpp @@ -16,7 +16,7 @@ void ModuleIO::write_vdata_palgrid(const Parallel_Grid& pgrid, const double* const data, const int is, const int nspin, - const int iter, + const int istep, const std::string& fn, const double ef, const UnitCell* const ucell, @@ -64,27 +64,29 @@ void ModuleIO::write_vdata_palgrid(const Parallel_Grid& pgrid, if ((!reduce_all_pool && my_rank == 0) || (reduce_all_pool && rank_in_pool == 0)) { /// output header for cube file - ss << "STEP: " << iter << " Cubefile created from ABACUS. Inner loop is z, followed by y and x" << std::endl; - - ss << nspin << " (nspin) "; ss << std::fixed; ss << std::setprecision(6); + + ss << "Ionic_Step " << istep+1 + << " Cubefile created from ABACUS. Inner loop is z, followed by y and x" << std::endl; + + ss << nspin << " # number of spin directions "; if (out_fermi == 1) { if (PARAM.globalv.two_fermi) { if (is == 0) { - ss << ef << " (fermi energy for spin=1, in Ry)" << std::endl; + ss << ef << " # Fermi energy for spin=1, in Ry" << std::endl; } else if (is == 1) { - ss << ef << " (fermi energy for spin=2, in Ry)" << std::endl; + ss << ef << " # Fermi energy for spin=2, in Ry" << std::endl; } } else { - ss << ef << " (fermi energy, in Ry)" << std::endl; + ss << ef << " # Fermi energy, in Ry" << std::endl; } } else diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index 6dbae92e7f..aa6e432f4b 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -33,7 +33,7 @@ struct Input_para bool cal_stress = false; ///< calculate the stress int kpar = 1; ///< ecch pool is for one k point int bndpar = 1; ///< parallel for stochastic/deterministic bands - std::string latname = "none"; ///< lattice name + std::string latname = "user_defined_lattice"; ///< lattice name double ecutwfc = 0; ///< energy cutoff for wavefunctions double ecutrho = 0; ///< energy cutoff for charge/potential @@ -373,7 +373,7 @@ struct Input_para int out_freq_td = 0; ///< print information every few completed electronic iterations in RT-TDDFT std::vector out_chg = {0, 3}; ///< output charge density. 0: no; 1: yes std::vector out_xc_r = {-1, 3}; ///< output xc(r). -1: no; >=0: output the order of xc(r) - int out_pot = 0; ///< yes or no + std::vector out_pot = {0, 8}; ///< output potential int out_wfc_pw = 0; ///< 0: no; 1: txt; 2: dat std::vector out_band = {0, 8}; ///< band calculation pengfei 2014-10-13 int out_dos = 0; ///< dos calculation. mohan add 20090909 diff --git a/source/source_io/module_parameter/read_input_item_output.cpp b/source/source_io/module_parameter/read_input_item_output.cpp index dce309772c..0c3e82b06d 100644 --- a/source/source_io/module_parameter/read_input_item_output.cpp +++ b/source/source_io/module_parameter/read_input_item_output.cpp @@ -54,16 +54,25 @@ void ReadInput::item_output() this->add_item(item); } { - Input_Item item("out_pot"); - item.annotation = "output realspace potential"; - item.reset_value = [](const Input_Item& item, Parameter& para) { - if (para.input.calculation == "get_wf" || para.input.calculation == "get_pchg") - { - para.input.out_pot = 0; - } - }; - read_sync_int(input.out_pot); - this->add_item(item); + Input_Item item("out_pot"); + item.annotation = "output real space potential (with precision 8)"; + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_pot needs at least 1 value"); + para.input.out_pot[0] = std::stoi(item.str_values[0]); + para.input.out_pot[1] = 8; + if (count >= 2) try { para.input.out_pot[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument&) { /* do nothing */ } + catch (const std::out_of_range&) {/* do nothing */} + // some special case + if (para.input.calculation == "get_pchg" || para.input.calculation == "get_wf") + { + para.input.out_pot[0] = 0; + } + }; + + sync_intvec(input.out_pot, 2, 0); + this->add_item(item); } { Input_Item item("out_wfc_pw"); @@ -207,33 +216,32 @@ void ReadInput::item_output() this->add_item(item); } { - Input_Item item("out_dmr"); - item.annotation = "output density matrix DM(R) with respect to lattice vector R (with precision 8)"; + Input_Item item("out_dmr"); + item.annotation = "output density matrix DM(R) with respect to lattice vector R (with precision 8)"; + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmr needs at least 1 value"); + para.input.out_dmr[0] = assume_as_boolean(item.str_values[0]); + para.input.out_dmr[1] = 8; + if (count >= 2) try { para.input.out_dmr[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument&) { /* do nothing */ } + catch (const std::out_of_range&) {/* do nothing */} + // some special case + if (para.input.calculation == "get_pchg" || para.input.calculation == "get_wf") + { + para.input.out_dmr[0] = 0; + } + }; - item.read_value = [](const Input_Item& item, Parameter& para) { - const size_t count = item.get_size(); - if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmr needs at least 1 value"); - para.input.out_dmr[0] = assume_as_boolean(item.str_values[0]); - para.input.out_dmr[1] = 8; - if (count >= 2) try { para.input.out_dmr[1] = std::stoi(item.str_values[1]); } - catch (const std::invalid_argument&) { /* do nothing */ } - catch (const std::out_of_range&) {/* do nothing */} - // some special case - if (para.input.calculation == "get_pchg" || para.input.calculation == "get_wf") - { - para.input.out_dmr[0] = 0; - } - }; - - item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.sys.gamma_only_local == true && para.input.out_dmr[0]) - { - ModuleBase::WARNING_QUIT("ReadInput", "out_dmr is only valid for multi-k calculation"); - } - }; + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.sys.gamma_only_local == true && para.input.out_dmr[0]) + { + ModuleBase::WARNING_QUIT("ReadInput", "out_dmr is only valid for multi-k calculation"); + } + }; - sync_intvec(input.out_dmr, 2, 0); - this->add_item(item); + sync_intvec(input.out_dmr, 2, 0); + this->add_item(item); } { Input_Item item("out_mat_hs"); diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index 4bd304a27b..ee3a98aaae 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -235,7 +235,7 @@ add_test(NAME MODULE_IO_orb_io_test_parallel AddTest( TARGET MODULE_IO_write_dmk LIBS parameter ${math_libs} base device cell_info - SOURCES ../module_dm/test/write_dmk_test.cpp ../module_dm/write_dmk.cpp ../module_output/output.cpp + SOURCES ../module_dm/test/write_dmk_test.cpp ../module_dm/write_dmk.cpp ../module_output/output.cpp ../module_output/ucell_io.cpp ) add_test( diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index 953852a3a4..b723f4362c 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -194,7 +194,7 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.deepks_equiv, 0); EXPECT_EQ(param.inp.deepks_bandgap, 0); EXPECT_EQ(param.inp.deepks_out_unittest, 0); - EXPECT_EQ(param.inp.out_pot, 2); + EXPECT_EQ(param.inp.out_pot[0], 2); EXPECT_EQ(param.inp.out_wfc_pw, 0); EXPECT_EQ(param.inp.out_dos, 0); EXPECT_EQ(param.inp.out_ldos[0], 1); diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index 15c872a4bd..d16a77c152 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -366,9 +366,9 @@ TEST_F(InputTest, Item_test) { // out_pot auto it = find_label("out_pot", readinput.input_lists); param.input.calculation = "get_wf"; - param.input.out_pot = 1; + param.input.out_pot[0] = 1; it->second.reset_value(it->second, param); - EXPECT_EQ(param.input.out_pot, 0); + EXPECT_EQ(param.input.out_pot[0], 0); } { // out_dos auto it = find_label("out_dos", readinput.input_lists); diff --git a/source/source_lcao/module_hcontainer/output_hcontainer.cpp b/source/source_lcao/module_hcontainer/output_hcontainer.cpp index 6b89302e1c..c00155a3b0 100644 --- a/source/source_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/output_hcontainer.cpp @@ -31,6 +31,16 @@ Output_HContainer::Output_HContainer(hamilt::HContainer* hcontainer, template void Output_HContainer::write(bool write_empty) { + _ofs << " #----------------------------------------------------------------------#" << std::endl; + _ofs << " # CSR Format #" << std::endl; + _ofs << " # The outer loop corresponds to the number of Bravais lattice vectors. #" << std::endl; + _ofs << " # The first line contains the index of the Bravais lattice vector #" << std::endl; + _ofs << " # (Rx, Ry, Rz), followed by the number of non-zero elements. #" << std::endl; + _ofs << " # The subsequent lines consist of three blocks of data, which are #" << std::endl; + _ofs << " # values, column indices, row pointers. #" << std::endl; + _ofs << " #----------------------------------------------------------------------#" << std::endl; + _ofs << std::endl; + int size_for_loop_R = this->_hcontainer->size_R_loop(); int rx=0; int ry=0; @@ -64,7 +74,7 @@ void Output_HContainer::write(bool write_empty) } else if (write_empty) { - _ofs << ix << " " << iy << " " << iz << " 0" << std::endl; + _ofs << " " << ix << " " << iy << " " << iz << " 0" << std::endl; } } @@ -76,7 +86,9 @@ template void Output_HContainer::write(int rx_in, int ry_in, int rz_in) { int size_for_loop_R = this->_hcontainer->size_R_loop(); - int rx, ry, rz; + int rx=0; + int ry=0; + int rz=0; int find_R = 0; for (int iR = 0; iR < size_for_loop_R; iR++) { @@ -128,7 +140,7 @@ void Output_HContainer::write_single_R(int rx, int ry, int rz) if (sparse_matrix.getNNZ() != 0) { - _ofs << rx << " " << ry << " " << rz << " " << sparse_matrix.getNNZ() << std::endl; + _ofs << " " << rx << " " << ry << " " << rz << " " << sparse_matrix.getNNZ() << std::endl; sparse_matrix.printToCSR(_ofs, _precision); } this->_hcontainer->unfix_R(); diff --git a/source/source_lcao/module_hcontainer/output_hcontainer.h b/source/source_lcao/module_hcontainer/output_hcontainer.h index 6bf7708b1a..0f3d8dd703 100644 --- a/source/source_lcao/module_hcontainer/output_hcontainer.h +++ b/source/source_lcao/module_hcontainer/output_hcontainer.h @@ -13,7 +13,11 @@ template class Output_HContainer { public: - Output_HContainer(hamilt::HContainer* hcontainer, std::ostream& ofs, double sparse_threshold = -1, int precision = -1); + Output_HContainer(hamilt::HContainer* hcontainer, + std::ostream& ofs, + double sparse_threshold = -1, + int precision = -1); + // write the matrices of all R vectors to the output stream void write(bool write_empty = false); @@ -38,4 +42,4 @@ class Output_HContainer } // namespace hamilt -#endif // OUTPUT_HCONTAINER_H \ No newline at end of file +#endif // OUTPUT_HCONTAINER_H diff --git a/source/source_lcao/module_hcontainer/read_hcontainer.cpp b/source/source_lcao/module_hcontainer/read_hcontainer.cpp index 4db9dcf895..6706374e2c 100644 --- a/source/source_lcao/module_hcontainer/read_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/read_hcontainer.cpp @@ -68,7 +68,6 @@ void Read_HContainer::read() int row = element.first.first; int col = element.first.second; T value = element.second; - //insert into hcontainer int atom_i = atom_index_row[row]; 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/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/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 diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/INPUT b/tests/03_NAO_multik/01_NO_KP_15f_ODM/INPUT deleted file mode 100644 index 8a69604321..0000000000 --- a/tests/03_NAO_multik/01_NO_KP_15f_ODM/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 - -#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 -mixing_gg0 0.0 - -out_pot 2 -out_dmr 1 diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/dmrs1_nao.csr.ref b/tests/03_NAO_multik/01_NO_KP_15f_ODM/dmrs1_nao.csr.ref deleted file mode 100644 index 8ab93e5367..0000000000 --- a/tests/03_NAO_multik/01_NO_KP_15f_ODM/dmrs1_nao.csr.ref +++ /dev/null @@ -1,375 +0,0 @@ -IONIC_STEP: 1 -Matrix Dimension of DM(R): 34 -Matrix number of DM(R): 93 --3 1 1 496 - -4.46730500e-01 2.90265885e-01 -6.65919095e-02 3.20736205e-02 -2.50681311e-01 -2.31073552e-01 -2.31073552e-01 2.31073552e-01 4.55715201e-02 9.09946312e-02 9.09946312e-02 -9.09946312e-02 2.90265885e-01 -7.77208948e-02 3.49623849e-02 -1.81562170e-02 1.29637869e-01 1.70706534e-01 1.70706534e-01 -1.70706534e-01 -4.68039666e-02 -8.78615395e-02 -8.78615395e-02 8.78615395e-02 -6.65919095e-02 3.49623849e-02 -8.97965282e-03 4.90391018e-03 -3.43603397e-02 -3.47760262e-02 -3.47760262e-02 3.47760262e-02 8.11017653e-03 1.51409429e-02 1.51409429e-02 -1.51409429e-02 3.20736205e-02 -1.81562170e-02 4.90391018e-03 -2.40214415e-03 1.90677593e-02 2.20810865e-02 2.20810865e-02 -2.20810865e-02 -5.48328334e-03 -1.08124682e-02 -1.08124682e-02 1.08124682e-02 -9.61307016e-02 -9.95491140e-02 -9.95491140e-02 3.84928096e-03 2.53788780e-03 2.53788780e-03 4.96626145e-03 1.19719253e-02 1.19719253e-02 1.34997473e-02 6.86525306e-04 -6.86525306e-04 7.75107441e-03 -7.88241731e-03 -7.88241731e-03 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23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 - 0 12 24 36 48 66 86 106 124 144 164 170 180 190 190 200 206 216 226 226 236 254 274 294 308 326 346 366 384 404 424 438 456 476 496 diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/potes.cube.ref b/tests/03_NAO_multik/01_NO_KP_15f_ODM/potes.cube.ref deleted file mode 100644 index 4997901c8a..0000000000 --- a/tests/03_NAO_multik/01_NO_KP_15f_ODM/potes.cube.ref +++ /dev/null @@ -1,979 +0,0 @@ -STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x -1 (nspin) -1 0.0 0.0 0.0 -18 0.000000 0.247778 0.247778 -18 0.247778 0.000000 0.247778 -18 0.247778 0.247778 0.000000 - 58 12.000000 0.000000 0.000000 0.000000 - -2.863506703e+00 -3.176135718e+00 -3.242906484e+00 -3.166012873e+00 -2.349289445e+00 -7.107805182e-01 - 2.759033881e-01 7.553845437e-01 9.730729696e-01 1.045143285e+00 9.730729696e-01 7.553845437e-01 - 2.759033881e-01 -7.107805182e-01 -2.349289445e+00 -3.166012873e+00 -3.242906484e+00 -3.176135718e+00 - -3.176135718e+00 -3.259958206e+00 -3.168040888e+00 -2.811263827e+00 -1.363678565e+00 -4.762534696e-02 - 5.819872684e-01 9.052606610e-01 1.034058306e+00 1.034058306e+00 9.052606610e-01 5.819872684e-01 - -4.762534696e-02 -1.363678565e+00 -2.811263827e+00 -3.168040888e+00 -3.259958206e+00 -3.176135718e+00 - -3.242906484e+00 -3.168040888e+00 -2.897709599e+00 -1.731196688e+00 -3.167304269e-01 4.329329062e-01 - 8.380484261e-01 1.019185925e+00 1.084400472e+00 1.019185925e+00 8.380484261e-01 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--git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/result.ref b/tests/03_NAO_multik/01_NO_KP_15f_ODM/result.ref deleted file mode 100644 index c90dbca3ec..0000000000 --- a/tests/03_NAO_multik/01_NO_KP_15f_ODM/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -3439.007931317310 -etotperatomref -3439.0079313173 -CompareDM1_pass 0 -ComparePot_pass 0 -pointgroupref O_h -spacegroupref O_h -nksibzref 3 -totaltimeref 2.78 diff --git a/tests/03_NAO_multik/02_NO_KP_15/README b/tests/03_NAO_multik/02_NO_KP_15/README deleted file mode 100644 index 217f874585..0000000000 --- a/tests/03_NAO_multik/02_NO_KP_15/README +++ /dev/null @@ -1 +0,0 @@ -test SG15 pseudopotential diff --git a/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr b/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr deleted file mode 100644 index 53ffd0b63e..0000000000 --- a/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr +++ /dev/null @@ -1,55 +0,0 @@ -IONIC_STEP: 1 -Matrix Dimension of DM(R): 26 -Matrix number of DM(R): 13 --1 0 0 507 - 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-1.49379862e-04 1.22086375e-05 1.42989791e-04 8.21974934e-06 4.04904295e-05 -3.33531383e-05 -1.04591462e-05 -4.32676487e-05 -5.54621534e-04 2.29517192e-04 1.05677681e-04 4.94466670e-03 3.53343551e-04 -6.98851141e-07 -1.27406033e-04 -1.24035629e-05 1.61114847e-05 1.80762506e-06 3.51900561e-05 -2.73107074e-05 3.94949154e-08 1.92358576e-03 1.11812472e-04 -5.21750510e-03 -5.51280191e-03 -5.38296209e-04 1.34427742e-04 1.42290366e-04 3.79055304e-05 -5.06922523e-06 -2.02684488e-05 3.44249429e-05 -1.35261994e-05 3.03095393e-05 8.02440447e-06 9.16193695e-07 -2.04259252e-03 5.70967741e-04 4.82257184e-04 9.03878041e-05 -1.24035629e-05 -1.53786153e-05 2.71694594e-06 1.02971341e-05 4.34454045e-06 -9.81035752e-07 2.27171575e-05 -5.47231757e-08 1.96413971e-07 -8.88773026e-04 4.53245914e-04 -3.52799019e-04 1.50846888e-05 -8.39813516e-06 5.39509780e-06 6.28992205e-06 5.50844326e-06 -5.60896386e-06 2.52154614e-07 1.25949487e-05 3.71527257e-06 -2.54427436e-06 -7.38170330e-05 -9.18925056e-04 -1.05167768e-04 1.27799009e-06 1.61114847e-05 2.71694594e-06 -8.99249570e-07 -1.00005934e-06 -1.24953939e-05 2.66013274e-07 -1.65640447e-06 -1.60788675e-03 1.93401252e-05 1.73137916e-03 1.98883091e-03 -1.41761428e-03 -3.54165283e-05 -4.15542569e-05 2.24733557e-05 5.57191371e-06 1.52786244e-05 -2.07810848e-05 1.07864540e-05 -1.73577445e-05 1.41830964e-06 -5.37690715e-07 -1.59888601e-03 -1.17448539e-04 -3.06738183e-04 2.30237241e-05 1.80762506e-06 1.02971341e-05 -1.00005934e-06 -5.72796451e-06 -2.00165153e-06 -3.38554894e-07 -1.98226003e-05 1.48588589e-03 -6.19264361e-06 -1.86241064e-03 -1.97088972e-03 1.61511410e-03 4.25840113e-05 3.60498903e-05 -3.61413449e-05 -5.68520737e-06 -2.04037581e-05 3.07999331e-05 8.89189683e-06 2.38041797e-05 -1.20903168e-04 9.28543243e-06 -1.10916847e-04 -1.40231869e-03 -2.05459987e-04 3.22070996e-06 3.51900561e-05 4.34454045e-06 -1.24953939e-05 -2.00165153e-06 -9.81822232e-06 2.11801885e-05 -6.70871051e-07 -5.25276936e-05 -2.84529967e-06 1.52367404e-04 -6.39785684e-04 -7.72206803e-04 -4.27319573e-06 1.00704641e-05 1.32282734e-05 2.85704469e-07 1.09640961e-05 9.09812263e-06 6.17212951e-06 -9.90651717e-07 -7.05570119e-06 4.37638627e-06 1.38435699e-04 1.56254351e-03 5.27889387e-06 -3.75439524e-06 -2.73107074e-05 -9.81035752e-07 2.66013274e-07 -3.38554894e-07 2.11801885e-05 -1.19986110e-06 5.24586487e-07 1.54738933e-03 -1.29767783e-05 -1.73326849e-03 -2.02052298e-03 1.51421276e-03 2.97436636e-05 4.49706024e-05 -3.23124980e-05 1.25586484e-05 -1.67291900e-05 2.34815694e-05 -9.84746047e-07 2.40545549e-05 -1.46557977e-05 3.64659964e-06 -3.17602844e-04 -2.57406725e-06 -1.58582400e-03 1.05310605e-05 3.94949154e-08 2.27171575e-05 -1.65640447e-06 -1.98226003e-05 -6.70871051e-07 5.24586487e-07 -5.94200596e-06 - 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 195 221 247 273 299 325 351 377 403 429 455 481 507 diff --git a/tests/03_NAO_multik/02_NO_KP_15/result.ref b/tests/03_NAO_multik/02_NO_KP_15/result.ref deleted file mode 100644 index cc7d63c6c3..0000000000 --- a/tests/03_NAO_multik/02_NO_KP_15/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -204.8201568334281149 -etotperatomref -102.4100784167 -totalforceref 0.393726 -totalstressref 46.701814 -totaltimeref 0.27 diff --git a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/INPUT b/tests/03_NAO_multik/05_NO_KP_DJ_OC2/INPUT deleted file mode 100644 index 4aec322903..0000000000 --- a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/INPUT +++ /dev/null @@ -1,40 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#nbands 40 -gamma_only 0 - -calculation scf -symmetry 0 - -relax_nmax 1 -force_thr_ev 0.001 -out_level ie - -smearing_method gaussian -smearing_sigma 0.001 - -#Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (LCAO) -basis_type lcao -ks_solver scalapack_gvx -chg_extrap second-order -out_dmk 0 -out_chg 2 3 // 2 outputs the initial charge density -pw_diag_thr 0.00001 - -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 -mixing_ndim 5 - -cal_force 1 -cal_stress 1 - -#test_force 1 diff --git a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/result.ref b/tests/03_NAO_multik/05_NO_KP_DJ_OC2/result.ref deleted file mode 100644 index f535918521..0000000000 --- a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -4884.332850270051 -etotperatomref -2442.1664251350 -totalforceref 771.983676 -totalstressref 59946.600686 -totaltimeref 1.72 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 7fb1376b38..7d8343a991 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,8 +1,10 @@ -01_NO_KP_15f_ODM -02_NO_KP_15 +scf_in_dmr_GaAs +scf_in_dmr_Si +#scf_in_dmr_Si_spin2_hasbug +scf_out_chg +scf_out_dmr_dmk 03_NO_KP_15_kpar 04_NO_KP_GTH -05_NO_KP_DJ_OC2 06_NO_KP_OU 07_NO_KP_UPF201 08_NO_KP_bspline diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT new file mode 100644 index 0000000000..ee78aed71b --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +gamma_only 0 + +calculation scf +symmetry 0 + +smearing_method gaussian +smearing_sigma 0.001 + +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 + +#Parameters (LCAO) +basis_type lcao +ks_solver scalapack_gvx +#out_dmr 1 +init_chg dm + +cal_force 1 +cal_stress 1 +force_thr_ev 0.001 diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/KPT b/tests/03_NAO_multik/scf_in_dmr_GaAs/KPT similarity index 100% rename from tests/03_NAO_multik/01_NO_KP_15f_ODM/KPT rename to tests/03_NAO_multik/scf_in_dmr_GaAs/KPT diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/README b/tests/03_NAO_multik/scf_in_dmr_GaAs/README new file mode 100644 index 0000000000..ce3072f1be --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/README @@ -0,0 +1 @@ +test dojo pseudopotentials for GaAs and read density matrix (real space) to restart scf calculations diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/STRU b/tests/03_NAO_multik/scf_in_dmr_GaAs/STRU new file mode 100644 index 0000000000..159ef863ce --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +As 1 As_dojo_nsoc.upf upf201 +Ga 1 Ga_dojo_nsoc.upf upf201 + +LATTICE_CONSTANT +12 + +NUMERICAL_ORBITAL +As_dojo_6au.orb +Ga_dojo_6au.orb + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +As +0 +1 +0.12500000 0.12500000 0.125000000 0 0 0 + +Ga +0 +1 +0.00000 0.00000 0.000000 0 0 0 diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/dmrs1_nao.csr b/tests/03_NAO_multik/scf_in_dmr_GaAs/dmrs1_nao.csr new file mode 100644 index 0000000000..83ea12b6c5 --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/dmrs1_nao.csr @@ -0,0 +1,780 @@ + --- Ionic Step 1 --- + # print density matrix in real space DM(R) + 1 # number of spin directions + 1 # spin index + 36 # number of localized basis + 7 # number of Bravais lattice vector R + + user_defined_lattice + 6.35012 + 1 0 0 + 0 1 0 + 0 0 1 + As Ga + 1 1 + Direct + 0.125 0.125 0.125 + 0 0 0 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 324 + # CSR values + 4.83633576e-03 1.77796618e-03 5.35648805e-03 1.23436283e-02 -5.35648805e-03 -1.80572374e-03 + -4.80398852e-03 1.80572374e-03 -1.14054562e-04 -5.23984616e-04 1.18509635e-03 1.97548297e-04 + 5.23984616e-04 -1.31749544e-04 -1.11056189e-04 -4.29770605e-04 2.28196904e-04 1.11056189e-04 + 1.52238262e-03 -2.33195615e-04 3.06854993e-03 8.81302498e-03 -3.06854993e-03 -4.21582298e-04 + -6.61580720e-04 4.21582298e-04 -1.75964220e-05 -5.85385830e-04 7.38795817e-04 3.04778970e-05 + 5.85385830e-04 -2.16172667e-04 -1.97736854e-05 -2.90054585e-04 3.74422042e-04 1.97736854e-05 + -1.19590030e-03 -3.81831212e-04 2.34708053e-04 1.64345455e-03 4.87893917e-04 -1.09531821e-04 + 2.90456558e-04 -1.33863305e-04 1.14738640e-04 -1.50616243e-04 1.73166473e-05 -2.26595905e-04 + 1.77813301e-04 -2.36004310e-05 5.19849980e-05 -5.99996764e-07 -1.26521247e-06 -3.73394965e-05 + -3.82718601e-03 -1.37608422e-03 -5.17453380e-03 -6.68794798e-03 5.17453380e-03 1.22864091e-03 + 2.71659526e-03 -1.22864091e-03 3.59092293e-04 1.78156593e-04 -1.00120812e-03 -6.21966096e-04 + -1.78156593e-04 1.53833614e-04 -6.29980068e-05 3.40108044e-04 -2.66447636e-04 6.29980068e-05 + 1.19590030e-03 3.81831212e-04 4.87893917e-04 -1.64345455e-03 2.34708053e-04 -1.33863305e-04 + -2.90456558e-04 -1.09531821e-04 -1.38868490e-04 1.77813301e-04 -1.73166473e-05 2.12664529e-04 + -1.50616243e-04 -1.28959216e-05 -3.73394965e-05 5.99996764e-07 -1.98059666e-05 5.19849980e-05 + -4.32211930e-05 -7.92112878e-05 1.68344278e-04 1.15764614e-03 -2.46177839e-04 -4.90880038e-05 + -4.11149148e-05 3.37274593e-05 2.38367158e-05 -9.67168221e-05 5.86932725e-05 -3.45638212e-05 + 7.58567405e-05 -1.49714015e-05 8.32396539e-06 -2.94159168e-05 3.47201149e-05 -2.03365325e-06 + 9.84906468e-05 -1.79200616e-04 -9.18613178e-05 1.52770194e-03 9.18613178e-05 4.83216506e-05 + 1.73541755e-04 -4.83216506e-05 -1.97121130e-05 -1.49893680e-04 3.61778330e-06 3.41423812e-05 + 1.49893680e-04 -3.96932939e-05 -4.14035408e-05 -7.66706512e-05 6.87508018e-05 4.14035408e-05 + 4.32211930e-05 7.92112878e-05 -2.46177839e-04 -1.15764614e-03 1.68344278e-04 3.37274593e-05 + 4.11149148e-05 -4.90880038e-05 -1.80147894e-05 7.58567405e-05 -5.86932725e-05 3.79251120e-05 + -9.67168221e-05 2.25828007e-05 -2.03365325e-06 2.94159168e-05 -3.03256715e-05 8.32396539e-06 + 6.67706969e-05 -4.18937837e-05 7.45969181e-05 -6.05429474e-04 1.12273218e-04 2.88076218e-05 + 1.34796907e-05 -3.10442121e-05 1.75276450e-05 7.36902783e-05 -5.24749678e-06 -3.30323248e-05 + -3.69594297e-05 -6.41357712e-06 -1.62988458e-05 2.04077618e-05 2.69404586e-06 5.98147328e-06 + -3.88523055e-04 -8.85973492e-05 -3.47371991e-04 -1.04729953e-04 5.25536569e-04 5.30411328e-05 + 1.44375194e-04 -8.30590853e-05 -1.60028889e-05 2.98642161e-05 -7.80742034e-05 2.79830331e-05 + -2.66165731e-06 1.95490272e-06 1.61583336e-05 2.25812157e-05 -1.13319057e-05 -2.14258848e-05 + 1.31601898e-04 1.82387210e-04 4.62587853e-06 -1.30387872e-03 -4.62587853e-06 -1.29760260e-05 + -4.19828087e-04 1.29760260e-05 -9.68534862e-06 1.09664335e-04 -7.61621286e-05 1.67755159e-05 + -1.09664335e-04 3.65098786e-05 -1.90489347e-05 4.45914109e-05 -6.32369648e-05 1.90489347e-05 + -1.15650239e-04 7.25621619e-05 8.65733944e-05 1.04863461e-03 2.13161289e-05 -5.24788566e-05 + -2.33475092e-05 5.11875606e-05 -3.30323248e-05 -8.52221754e-05 9.08893104e-06 5.56700882e-05 + 1.06428741e-04 2.69404586e-06 1.63169534e-05 -3.53472802e-05 -9.52439333e-06 -2.22736913e-05 + 3.88523055e-04 8.85973492e-05 5.25536569e-04 1.04729953e-04 -3.47371991e-04 -8.30590853e-05 + -1.44375194e-04 5.30411328e-05 1.62325731e-05 -2.66165731e-06 7.80742034e-05 -2.78504249e-05 + 2.98642161e-05 -8.83626684e-06 -2.14258848e-05 -2.25812157e-05 7.35894826e-06 1.61583336e-05 + 5.89296470e-04 4.49830593e-04 3.42761201e-04 1.01588060e-03 -3.65784594e-04 -2.17290983e-04 + -4.34342346e-04 2.00108528e-04 -5.28287564e-05 -8.63365657e-05 7.29340896e-05 9.10888080e-05 + 6.51116936e-05 6.58384394e-06 1.03938418e-05 -3.92585573e-05 -8.49011122e-06 -2.66281581e-06 + -1.49684177e-03 -5.65539978e-04 -1.58939046e-03 2.40029426e-03 2.07736030e-03 2.24506958e-04 + 5.07233723e-04 -2.89908712e-04 -2.93143679e-05 -6.72763016e-05 -2.33495083e-04 8.83093056e-05 + 1.76038044e-04 -4.13904274e-05 3.64525555e-05 6.46450952e-05 2.97080209e-05 -7.28100057e-05 + 1.05802479e-03 1.25876572e-03 2.44658820e-04 -8.58715992e-03 -2.44658820e-04 -1.23986061e-04 + -2.72093126e-03 1.23986061e-04 -8.64887097e-05 7.48922047e-04 -4.42598878e-04 1.49802839e-04 + -7.48922047e-04 2.22815963e-04 -1.02343382e-04 2.55885984e-04 -3.85928570e-04 1.02343382e-04 + -1.02069143e-03 -7.79129442e-04 -6.20264940e-04 -1.75955682e-03 6.06972377e-04 3.56518433e-04 + 7.52303012e-04 -3.66438728e-04 9.10888080e-05 1.25030947e-04 -1.26325549e-04 -1.58009052e-04 + -1.37285133e-04 -8.49011122e-06 -9.07564222e-06 6.79978160e-05 1.63873799e-05 1.35391522e-05 + 1.49684177e-03 5.65539978e-04 2.07736030e-03 -2.40029426e-03 -1.58939046e-03 -2.89908712e-04 + -5.07233723e-04 2.24506958e-04 6.18209181e-05 1.76038044e-04 2.33495083e-04 -6.95416401e-05 + -6.72763016e-05 5.03268705e-06 -7.28100057e-05 -6.46450952e-05 -5.06991721e-05 3.64525555e-05 + # CSR column indices + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 0 1 2 3 4 5 6 7 8 9 + 10 11 12 13 14 15 16 17 0 1 2 3 4 5 6 7 + 8 9 10 11 12 13 14 15 16 17 0 1 2 3 4 5 + 6 7 8 9 10 11 12 13 14 15 16 17 0 1 2 3 + 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0 1 + 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 0 1 2 3 4 5 6 7 8 9 + 10 11 12 13 14 15 16 17 0 1 2 3 4 5 6 7 + 8 9 10 11 12 13 14 15 16 17 0 1 2 3 4 5 + 6 7 8 9 10 11 12 13 14 15 16 17 0 1 2 3 + 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0 1 + 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 + # CSR row pointers + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 0 0 0 18 36 54 72 90 108 126 144 162 180 198 216 234 + 252 270 288 306 324 + + 0 -1 0 324 + # CSR values + 4.83633576e-03 1.77796618e-03 5.35648805e-03 -5.35648805e-03 1.23436283e-02 -1.80572374e-03 + 1.80572374e-03 -4.80398852e-03 -1.14054562e-04 1.18509635e-03 -5.23984616e-04 -1.97548297e-04 + 5.23984616e-04 -1.31749544e-04 -4.29770605e-04 -1.11056189e-04 -2.28196904e-04 1.11056189e-04 + 1.52238262e-03 -2.33195615e-04 3.06854993e-03 -3.06854993e-03 8.81302498e-03 -4.21582298e-04 + 4.21582298e-04 -6.61580720e-04 -1.75964220e-05 7.38795817e-04 -5.85385830e-04 -3.04778970e-05 + 5.85385830e-04 -2.16172667e-04 -2.90054585e-04 -1.97736854e-05 -3.74422042e-04 1.97736854e-05 + -1.19590030e-03 -3.81831212e-04 2.34708053e-04 4.87893917e-04 1.64345455e-03 -1.09531821e-04 + -1.33863305e-04 2.90456558e-04 1.14738640e-04 1.73166473e-05 -1.50616243e-04 2.26595905e-04 + 1.77813301e-04 -2.36004310e-05 -5.99996764e-07 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9.07564222e-06 1.63873799e-05 -1.35391522e-05 + 1.49684177e-03 5.65539978e-04 2.07736030e-03 -1.58939046e-03 -2.40029426e-03 -2.89908712e-04 + 2.24506958e-04 -5.07233723e-04 6.18209181e-05 2.33495083e-04 1.76038044e-04 6.95416401e-05 + -6.72763016e-05 5.03268705e-06 -6.46450952e-05 -7.28100057e-05 5.06991721e-05 3.64525555e-05 + # CSR column indices + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 0 1 2 3 4 5 6 7 8 9 + 10 11 12 13 14 15 16 17 0 1 2 3 4 5 6 7 + 8 9 10 11 12 13 14 15 16 17 0 1 2 3 4 5 + 6 7 8 9 10 11 12 13 14 15 16 17 0 1 2 3 + 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0 1 + 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 0 1 2 3 4 5 6 7 8 9 + 10 11 12 13 14 15 16 17 0 1 2 3 4 5 6 7 + 8 9 10 11 12 13 14 15 16 17 0 1 2 3 4 5 + 6 7 8 9 10 11 12 13 14 15 16 17 0 1 2 3 + 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0 1 + 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 + 14 15 16 17 + # CSR row pointers + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 0 0 0 18 36 54 72 90 108 126 144 162 180 198 216 234 + 252 270 288 306 324 + + 0 0 -1 292 + # CSR values + 4.83633576e-03 1.77796618e-03 -1.23436283e-02 -5.35648805e-03 -5.35648805e-03 4.80398852e-03 + 1.80572374e-03 1.80572374e-03 2.28109124e-04 -5.23984616e-04 -5.23984616e-04 -1.18509635e-03 + 2.63499088e-04 -1.11056189e-04 -1.11056189e-04 4.29770605e-04 1.52238262e-03 -2.33195615e-04 + -8.81302498e-03 -3.06854993e-03 -3.06854993e-03 6.61580720e-04 4.21582298e-04 4.21582298e-04 + 3.51928440e-05 -5.85385830e-04 -5.85385830e-04 -7.38795817e-04 4.32345334e-04 -1.97736854e-05 + -1.97736854e-05 2.90054585e-04 3.82718601e-03 1.37608422e-03 -6.68794798e-03 -5.17453380e-03 + -5.17453380e-03 2.71659526e-03 1.22864091e-03 1.22864091e-03 7.18184585e-04 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2.46177839e-04 -4.11149148e-05 -4.90880038e-05 -3.37274593e-05 + 4.18515051e-05 9.67168221e-05 7.58567405e-05 -3.36129078e-06 5.86932725e-05 -3.75542023e-05 + -8.32396539e-06 -2.03365325e-06 -4.39444337e-06 -2.94159168e-05 4.32211930e-05 7.92112878e-05 + 1.15764614e-03 2.46177839e-04 1.68344278e-04 -4.11149148e-05 -3.37274593e-05 -4.90880038e-05 + 4.18515051e-05 7.58567405e-05 9.67168221e-05 3.36129078e-06 5.86932725e-05 -3.75542023e-05 + -2.03365325e-06 -8.32396539e-06 4.39444337e-06 -2.94159168e-05 -1.33541394e-04 8.37875674e-05 + -1.21085895e-03 -3.76762998e-05 -3.76762998e-05 2.69593815e-05 5.98518339e-05 5.98518339e-05 + 7.47413098e-05 -1.10649708e-04 -1.10649708e-04 -1.04949936e-05 -1.10798014e-05 2.22803191e-05 + 2.22803191e-05 4.08155235e-05 -3.88523055e-04 -8.85973492e-05 1.04729953e-04 3.47371991e-04 + 5.25536569e-04 -1.44375194e-04 -5.30411328e-05 -8.30590853e-05 3.22354620e-05 2.98642161e-05 + 2.66165731e-06 1.32608223e-07 7.80742034e-05 -1.07911696e-05 1.61583336e-05 2.14258848e-05 + -3.97295743e-06 -2.25812157e-05 -3.88523055e-04 -8.85973492e-05 1.04729953e-04 5.25536569e-04 + 3.47371991e-04 -1.44375194e-04 -8.30590853e-05 -5.30411328e-05 3.22354620e-05 2.66165731e-06 + 2.98642161e-05 -1.32608223e-07 7.80742034e-05 -1.07911696e-05 2.14258848e-05 1.61583336e-05 + 3.97295743e-06 -2.25812157e-05 -1.07889523e-04 1.07889523e-04 1.29129602e-06 -1.29129602e-06 + 2.12065653e-05 -2.12065653e-05 -1.54357664e-06 -5.95673782e-06 5.95673782e-06 -4.85816901e-06 + -1.31601898e-04 -1.82387210e-04 -1.30387872e-03 4.62587853e-06 4.62587853e-06 -4.19828087e-04 + -1.29760260e-05 -1.29760260e-05 -1.93706972e-05 -1.09664335e-04 -1.09664335e-04 -7.61621286e-05 + 7.30197573e-05 1.90489347e-05 1.90489347e-05 4.45914109e-05 -1.17859294e-03 -8.99661186e-04 + 2.03176121e-03 7.08545795e-04 7.08545795e-04 -8.68684693e-04 -4.17399512e-04 -4.17399512e-04 + -2.10599200e-04 1.51448259e-04 1.51448259e-04 1.45868179e-04 2.12891479e-05 -1.30566576e-05 + -1.30566576e-05 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1.72060098e+00 + # CSR column indices + 0 1 2 3 4 5 6 7 9 10 12 14 15 17 18 19 + 20 21 22 23 24 25 27 28 30 32 33 35 0 1 2 3 + 4 5 6 7 9 10 12 14 15 17 18 19 20 21 22 23 + 24 25 27 28 30 32 33 35 0 1 2 3 4 5 6 7 + 8 9 10 12 13 14 15 17 18 19 20 21 22 23 24 25 + 26 27 28 30 31 32 33 35 0 1 2 3 4 5 6 7 + 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 0 1 2 3 + 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 + 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 + 0 1 2 3 4 5 6 7 8 9 10 12 13 14 15 17 + 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 2 3 4 5 6 7 8 9 + 10 12 13 14 15 17 20 21 22 23 24 25 26 27 28 30 + 31 32 33 35 0 1 2 3 4 5 6 7 8 9 10 11 + 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 0 1 2 3 4 5 6 7 + 8 9 10 11 12 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-1.10798014e-05 -1.07911696e-05 -1.07911696e-05 7.30197573e-05 2.12891479e-05 4.64231145e-05 + 4.64231145e-05 4.45631927e-04 -1.11056189e-04 -1.97736854e-05 6.29980068e-05 -5.19849980e-05 + -3.73394965e-05 4.14035408e-05 -8.32396539e-06 -2.03365325e-06 2.22803191e-05 1.61583336e-05 + 2.14258848e-05 -5.95673782e-06 1.90489347e-05 -1.30566576e-05 3.64525555e-05 7.28100057e-05 + 4.46350994e-06 1.02343382e-04 -1.11056189e-04 -1.97736854e-05 6.29980068e-05 -3.73394965e-05 + -5.19849980e-05 4.14035408e-05 -2.03365325e-06 -8.32396539e-06 2.22803191e-05 2.14258848e-05 + 1.61583336e-05 5.95673782e-06 1.90489347e-05 -1.30566576e-05 7.28100057e-05 3.64525555e-05 + -4.46350994e-06 1.02343382e-04 2.10711790e-05 -2.10711790e-05 -4.39444337e-06 4.39444337e-06 + -3.97295743e-06 3.97295743e-06 -4.85816901e-06 -2.09911512e-05 2.09911512e-05 1.68207595e-06 + 4.29770605e-04 2.90054585e-04 3.40108044e-04 -5.99996764e-07 -5.99996764e-07 -7.66706512e-05 + -2.94159168e-05 -2.94159168e-05 4.08155235e-05 -2.25812157e-05 -2.25812157e-05 4.45914109e-05 + -7.85171147e-05 -6.46450952e-05 -6.46450952e-05 2.55885984e-04 + # CSR column indices + 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 + 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 + 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 18 19 20 21 22 23 24 25 26 27 28 30 + 31 32 33 35 18 19 20 21 22 23 24 25 26 27 28 29 + 30 31 32 33 34 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 30 31 32 33 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 21 22 24 25 + 27 28 29 32 33 34 18 19 20 21 22 23 24 25 26 27 + 28 30 31 32 33 35 18 19 20 21 22 23 24 25 26 27 + 28 30 31 32 33 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 21 22 24 25 27 28 + 29 32 33 34 18 19 20 21 22 23 24 25 26 27 28 30 + 31 32 33 35 + # CSR row pointers + 0 16 32 48 66 84 100 118 136 152 170 188 198 214 230 248 + 266 276 292 292 292 292 292 292 292 292 292 292 292 292 292 292 + 292 292 292 292 292 + + 0 1 0 324 + # CSR values + 4.83633576e-03 1.52238262e-03 -1.19590030e-03 1.19590030e-03 -3.82718601e-03 -4.32211930e-05 + 4.32211930e-05 9.84906468e-05 6.67706969e-05 1.31601898e-04 -3.88523055e-04 1.15650239e-04 + 3.88523055e-04 5.89296470e-04 1.05802479e-03 -1.49684177e-03 1.02069143e-03 1.49684177e-03 + 1.77796618e-03 -2.33195615e-04 -3.81831212e-04 3.81831212e-04 -1.37608422e-03 -7.92112878e-05 + 7.92112878e-05 -1.79200616e-04 -4.18937837e-05 1.82387210e-04 -8.85973492e-05 -7.25621619e-05 + 8.85973492e-05 4.49830593e-04 1.25876572e-03 -5.65539978e-04 7.79129442e-04 5.65539978e-04 + 5.35648805e-03 3.06854993e-03 2.34708053e-04 4.87893917e-04 -5.17453380e-03 1.68344278e-04 + -2.46177839e-04 -9.18613178e-05 7.45969181e-05 4.62587853e-06 -3.47371991e-04 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-9.52439333e-06 + -7.35894826e-06 8.49011122e-06 3.85928570e-04 -2.97080209e-05 1.63873799e-05 5.06991721e-05 + 1.11056189e-04 1.97736854e-05 -3.73394965e-05 5.19849980e-05 6.29980068e-05 -2.03365325e-06 + 8.32396539e-06 4.14035408e-05 5.98147328e-06 1.90489347e-05 -2.14258848e-05 2.22736913e-05 + 1.61583336e-05 -2.66281581e-06 1.02343382e-04 -7.28100057e-05 -1.35391522e-05 3.64525555e-05 + # CSR column indices + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 18 19 20 21 22 23 24 25 26 27 28 29 + 30 31 32 33 34 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 18 19 20 21 + 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 19 + 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 18 19 20 21 22 23 24 25 26 27 28 29 + 30 31 32 33 34 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 18 19 20 21 + 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 19 + 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 + # CSR row pointers + 0 18 36 54 72 90 108 126 144 162 180 198 216 234 252 270 + 288 306 324 324 324 324 324 324 324 324 324 324 324 324 324 324 + 324 324 324 324 324 + + 1 0 0 324 + # CSR values + 4.83633576e-03 1.52238262e-03 -1.19590030e-03 -3.82718601e-03 1.19590030e-03 -4.32211930e-05 + 9.84906468e-05 4.32211930e-05 6.67706969e-05 -3.88523055e-04 1.31601898e-04 -1.15650239e-04 + 3.88523055e-04 5.89296470e-04 -1.49684177e-03 1.05802479e-03 -1.02069143e-03 1.49684177e-03 + 1.77796618e-03 -2.33195615e-04 -3.81831212e-04 -1.37608422e-03 3.81831212e-04 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2.38367158e-05 + -1.97121130e-05 -1.80147894e-05 1.75276450e-05 -1.60028889e-05 -9.68534862e-06 -3.30323248e-05 + 1.62325731e-05 -5.28287564e-05 -2.93143679e-05 -8.64887097e-05 9.10888080e-05 6.18209181e-05 + -5.23984616e-04 -5.85385830e-04 -1.50616243e-04 1.78156593e-04 1.77813301e-04 -9.67168221e-05 + -1.49893680e-04 7.58567405e-05 7.36902783e-05 2.98642161e-05 1.09664335e-04 -8.52221754e-05 + -2.66165731e-06 -8.63365657e-05 -6.72763016e-05 7.48922047e-04 1.25030947e-04 1.76038044e-04 + 1.18509635e-03 7.38795817e-04 1.73166473e-05 -1.00120812e-03 -1.73166473e-05 5.86932725e-05 + 3.61778330e-06 -5.86932725e-05 -5.24749678e-06 -7.80742034e-05 -7.61621286e-05 9.08893104e-06 + 7.80742034e-05 7.29340896e-05 -2.33495083e-04 -4.42598878e-04 -1.26325549e-04 2.33495083e-04 + 1.97548297e-04 3.04778970e-05 -2.26595905e-04 -6.21966096e-04 2.12664529e-04 -3.45638212e-05 + 3.41423812e-05 3.79251120e-05 -3.30323248e-05 2.79830331e-05 1.67755159e-05 5.56700882e-05 + -2.78504249e-05 9.10888080e-05 8.83093056e-05 1.49802839e-04 -1.58009052e-04 -6.95416401e-05 + 5.23984616e-04 5.85385830e-04 1.77813301e-04 -1.78156593e-04 -1.50616243e-04 7.58567405e-05 + 1.49893680e-04 -9.67168221e-05 -3.69594297e-05 -2.66165731e-06 -1.09664335e-04 1.06428741e-04 + 2.98642161e-05 6.51116936e-05 1.76038044e-04 -7.48922047e-04 -1.37285133e-04 -6.72763016e-05 + -1.31749544e-04 -2.16172667e-04 -2.36004310e-05 1.53833614e-04 -1.28959216e-05 -1.49714015e-05 + -3.96932939e-05 2.25828007e-05 -6.41357712e-06 1.95490272e-06 3.65098786e-05 2.69404586e-06 + -8.83626684e-06 6.58384394e-06 -4.13904274e-05 2.22815963e-04 -8.49011122e-06 5.03268705e-06 + -1.11056189e-04 -1.97736854e-05 5.19849980e-05 -6.29980068e-05 -3.73394965e-05 8.32396539e-06 + -4.14035408e-05 -2.03365325e-06 -1.62988458e-05 1.61583336e-05 -1.90489347e-05 1.63169534e-05 + -2.14258848e-05 1.03938418e-05 3.64525555e-05 -1.02343382e-04 -9.07564222e-06 -7.28100057e-05 + -4.29770605e-04 -2.90054585e-04 -5.99996764e-07 3.40108044e-04 5.99996764e-07 -2.94159168e-05 + -7.66706512e-05 2.94159168e-05 2.04077618e-05 2.25812157e-05 4.45914109e-05 -3.53472802e-05 + -2.25812157e-05 -3.92585573e-05 6.46450952e-05 2.55885984e-04 6.79978160e-05 -6.46450952e-05 + 2.28196904e-04 3.74422042e-04 -1.26521247e-06 -2.66447636e-04 -1.98059666e-05 3.47201149e-05 + 6.87508018e-05 -3.03256715e-05 2.69404586e-06 -1.13319057e-05 -6.32369648e-05 -9.52439333e-06 + 7.35894826e-06 -8.49011122e-06 2.97080209e-05 -3.85928570e-04 1.63873799e-05 -5.06991721e-05 + 1.11056189e-04 1.97736854e-05 -3.73394965e-05 6.29980068e-05 5.19849980e-05 -2.03365325e-06 + 4.14035408e-05 8.32396539e-06 5.98147328e-06 -2.14258848e-05 1.90489347e-05 -2.22736913e-05 + 1.61583336e-05 -2.66281581e-06 -7.28100057e-05 1.02343382e-04 1.35391522e-05 3.64525555e-05 + # CSR column indices + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 18 19 20 21 22 23 24 25 26 27 28 29 + 30 31 32 33 34 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 18 19 20 21 + 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 19 + 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 18 19 20 21 22 23 24 25 26 27 28 29 + 30 31 32 33 34 35 18 19 20 21 22 23 24 25 26 27 + 28 29 30 31 32 33 34 35 18 19 20 21 22 23 24 25 + 26 27 28 29 30 31 32 33 34 35 18 19 20 21 22 23 + 24 25 26 27 28 29 30 31 32 33 34 35 18 19 20 21 + 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 19 + 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 + 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 34 35 18 19 20 21 22 23 24 25 26 27 28 29 30 31 + 32 33 34 35 + # CSR row pointers + 0 18 36 54 72 90 108 126 144 162 180 198 216 234 252 270 + 288 306 324 324 324 324 324 324 324 324 324 324 324 324 324 324 + 324 324 324 324 324 + diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref new file mode 100644 index 0000000000..5219798c16 --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref @@ -0,0 +1,5 @@ +etotref -5069.1660721575817661 +etotperatomref -2534.5830360788 +totalforceref 89.291622 +totalstressref 2011.565089 +totaltimeref 0.29 diff --git a/tests/03_NAO_multik/02_NO_KP_15/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT similarity index 69% rename from tests/03_NAO_multik/02_NO_KP_15/INPUT rename to tests/03_NAO_multik/scf_in_dmr_Si/INPUT index 50aa01baa7..f223b220aa 100644 --- a/tests/03_NAO_multik/02_NO_KP_15/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT @@ -1,18 +1,18 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 6 -symmetry 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 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) @@ -20,14 +20,14 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.002 init_chg dm -#out_dmr 1 +#out_dmr 1 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 diff --git a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/KPT b/tests/03_NAO_multik/scf_in_dmr_Si/KPT similarity index 58% rename from tests/03_NAO_multik/05_NO_KP_DJ_OC2/KPT rename to tests/03_NAO_multik/scf_in_dmr_Si/KPT index f5f7f4ec34..2b2e42fd6e 100644 --- a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/KPT +++ b/tests/03_NAO_multik/scf_in_dmr_Si/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 2 3 0 0 0 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/README b/tests/03_NAO_multik/scf_in_dmr_Si/README new file mode 100644 index 0000000000..84a8ca5932 --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_Si/README @@ -0,0 +1 @@ +test dojo-soc pseudopotential for Si and read density matrix (real space) to restart scf calculations diff --git a/tests/03_NAO_multik/02_NO_KP_15/STRU b/tests/03_NAO_multik/scf_in_dmr_Si/STRU similarity index 55% rename from tests/03_NAO_multik/02_NO_KP_15/STRU rename to tests/03_NAO_multik/scf_in_dmr_Si/STRU index 8932c78340..5c22e76456 100644 --- a/tests/03_NAO_multik/02_NO_KP_15/STRU +++ b/tests/03_NAO_multik/scf_in_dmr_Si/STRU @@ -1,8 +1,8 @@ ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 +Si 14 Si_dojo_soc.upf NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb +Si_dojo_6au_sz.orb LATTICE_CONSTANT 20 // add lattice constant @@ -18,5 +18,5 @@ Direct Si // Element type 0.0 // magnetism 2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.26 1 1 1 +0.000000000000000 0.020000000000000 0.000000000000000 1 1 1 +0.250000000000000 0.260000000000000 0.270000000000000 1 1 1 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/dmrs1_nao.csr b/tests/03_NAO_multik/scf_in_dmr_Si/dmrs1_nao.csr new file mode 100644 index 0000000000..fa30f6f79f --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_Si/dmrs1_nao.csr @@ -0,0 +1,108 @@ + --- Ionic Step 1 --- + # print density matrix in real space DM(R) + 1 # number of spin directions + 1 # spin index + 8 # number of localized basis + 7 # number of Bravais lattice vector R + + user_defined_lattice + 10.5835 + 0 0.5 0.5 + 0.5 0 0.5 + 0.5 0.5 0 + Si + 2 + Direct + 0 0.0200000000004366 0 + 0.25 0.260000000000218 0.270000000000437 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 16 + # CSR values + -5.45999331e-03 2.73249115e-03 -5.09009757e-03 4.03966773e-03 -1.30628893e-03 4.31132007e-01 + -1.10282273e-01 -2.01101208e-01 5.80757023e-03 -9.60871668e-02 5.10964050e-01 -7.56805750e-02 + -3.62878896e-03 -2.07954927e-01 -1.17153522e-01 3.08509711e-01 + # CSR column indices + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 16 16 16 16 + + 0 -1 0 16 + # CSR values + -2.45985025e-03 -2.72823781e-03 5.77291787e-03 -3.92265955e-03 2.44087611e-03 3.10784769e-01 + -1.28694637e-01 -3.06522079e-02 -4.99700430e-03 -1.42635224e-01 2.58037184e-01 -1.75699980e-01 + 3.68716340e-03 -4.50848310e-02 -1.51791486e-01 3.59524466e-01 + # CSR column indices + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 16 16 16 16 + + 0 0 -1 16 + # CSR values + -4.50713746e-03 -2.15568398e-03 -1.79335271e-03 -2.32054117e-03 8.26431190e-04 3.70604495e-01 + 2.30256677e-01 2.41310066e-01 2.35593608e-05 2.17671469e-01 3.19390898e-01 2.76684516e-01 + 6.83678469e-04 2.51337425e-01 2.90983334e-01 3.84097938e-01 + # CSR column indices + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 16 16 16 16 + + 0 0 0 64 + # CSR values + 1.99975001e+00 -4.75034006e-03 -3.70290805e-03 -5.69770656e-03 -5.45999331e-03 2.73249115e-03 + -5.09009757e-03 4.03966773e-03 -4.75034006e-03 6.96887445e-01 9.97199187e-04 7.49588489e-02 + -1.30628893e-03 4.31132007e-01 -1.10282273e-01 -2.01101208e-01 -3.70290805e-03 9.97199187e-04 + 6.69552465e-01 9.38834187e-02 5.80757023e-03 -9.60871668e-02 5.10964050e-01 -7.56805750e-02 + -5.69770656e-03 7.49588489e-02 9.38834187e-02 6.69274568e-01 -3.62878896e-03 -2.07954927e-01 + -1.17153522e-01 3.08509711e-01 -5.45999331e-03 -1.30628893e-03 5.80757023e-03 -3.62878896e-03 + 1.99970753e+00 4.52207564e-03 3.20074158e-03 5.72738571e-03 2.73249115e-03 4.31132007e-01 + -9.60871668e-02 -2.07954927e-01 4.52207564e-03 6.75428149e-01 1.35926669e-01 1.24304841e-01 + -5.09009757e-03 -1.10282273e-01 5.10964050e-01 -1.17153522e-01 3.20074158e-03 1.35926669e-01 + 6.53887327e-01 1.61841746e-01 4.03966773e-03 -2.01101208e-01 -7.56805750e-02 3.08509711e-01 + 5.72738571e-03 1.24304841e-01 1.61841746e-01 7.04469705e-01 + # CSR column indices + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + # CSR row pointers + 0 8 16 24 32 40 48 56 64 + + 0 0 1 16 + # CSR values + -4.50713746e-03 8.26431190e-04 2.35593608e-05 6.83678469e-04 -2.15568398e-03 3.70604495e-01 + 2.17671469e-01 2.51337425e-01 -1.79335271e-03 2.30256677e-01 3.19390898e-01 2.90983334e-01 + -2.32054117e-03 2.41310066e-01 2.76684516e-01 3.84097938e-01 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + # CSR row pointers + 0 0 0 0 0 4 8 12 16 + + 0 1 0 16 + # CSR values + -2.45985025e-03 2.44087611e-03 -4.99700430e-03 3.68716340e-03 -2.72823781e-03 3.10784769e-01 + -1.42635224e-01 -4.50848310e-02 5.77291787e-03 -1.28694637e-01 2.58037184e-01 -1.51791486e-01 + -3.92265955e-03 -3.06522079e-02 -1.75699980e-01 3.59524466e-01 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + # CSR row pointers + 0 0 0 0 0 4 8 12 16 + + 1 0 0 16 + # CSR values + -5.45999331e-03 -1.30628893e-03 5.80757023e-03 -3.62878896e-03 2.73249115e-03 4.31132007e-01 + -9.60871668e-02 -2.07954927e-01 -5.09009757e-03 -1.10282273e-01 5.10964050e-01 -1.17153522e-01 + 4.03966773e-03 -2.01101208e-01 -7.56805750e-02 3.08509711e-01 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + # CSR row pointers + 0 0 0 0 0 4 8 12 16 + diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/result.ref b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref new file mode 100644 index 0000000000..6f3f4832dd --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref @@ -0,0 +1,5 @@ +etotref -168.5895316605353003 +etotperatomref -84.2947658303 +totalforceref 2.580908 +totalstressref 193.794096 +totaltimeref 0.17 diff --git a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT similarity index 52% rename from tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT rename to tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT index 6039d0d4a3..65f167785e 100644 --- a/tests/02_NAO_Gamma/131_NO_GO_15_CF_CS/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT @@ -1,29 +1,35 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest +suffix autotest calculation scf -nbands 6 -symmetry 1 +nbands 6 +symmetry 0 pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -gamma_only 1 +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +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 +smearing_sigma 0.002 +nspin 2 +init_chg dm +#out_dmr 1 +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/KPT b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/KPT new file mode 100644 index 0000000000..2b2e42fd6e --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 2 3 0 0 0 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/README b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/README new file mode 100644 index 0000000000..bd136b4a5f --- /dev/null +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/README @@ -0,0 +1 @@ +test dojo-soc pseudopotential for Si and read density matrix (real space) to restart scf calculations (nspin 2) diff --git a/tests/02_NAO_Gamma/147_NO_GO_OXC/STRU b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/STRU similarity index 55% rename from tests/02_NAO_Gamma/147_NO_GO_OXC/STRU rename to tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/STRU index 697ce08219..87d28d1f4f 100644 --- a/tests/02_NAO_Gamma/147_NO_GO_OXC/STRU +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/STRU @@ -1,8 +1,8 @@ ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 +Si 14 Si_dojo_soc.upf NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb +Si_dojo_6au_sz.orb LATTICE_CONSTANT 20 // add lattice constant @@ -18,5 +18,5 @@ 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 +0.000000000000000 0.020000000000000 0.000000000000000 1 1 1 +0.125000000000000 0.126000000000000 0.127000000000000 1 1 1 diff --git a/tests/03_NAO_multik/scf_out_chg/INPUT b/tests/03_NAO_multik/scf_out_chg/INPUT new file mode 100644 index 0000000000..2c68a11681 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_chg/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +gamma_only 0 + +calculation scf +symmetry 0 + +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (LCAO) +basis_type lcao +ks_solver scalapack_gvx +out_chg 2 3 // 2 outputs the initial charge density + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/02_NO_KP_15/KPT b/tests/03_NAO_multik/scf_out_chg/KPT similarity index 100% rename from tests/03_NAO_multik/02_NO_KP_15/KPT rename to tests/03_NAO_multik/scf_out_chg/KPT diff --git a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/README b/tests/03_NAO_multik/scf_out_chg/README similarity index 100% rename from tests/03_NAO_multik/05_NO_KP_DJ_OC2/README rename to tests/03_NAO_multik/scf_out_chg/README diff --git a/tests/03_NAO_multik/05_NO_KP_DJ_OC2/STRU b/tests/03_NAO_multik/scf_out_chg/STRU similarity index 100% rename from tests/03_NAO_multik/05_NO_KP_DJ_OC2/STRU rename to tests/03_NAO_multik/scf_out_chg/STRU diff --git a/tests/03_NAO_multik/scf_out_chg/result.ref b/tests/03_NAO_multik/scf_out_chg/result.ref new file mode 100644 index 0000000000..add15d825b --- /dev/null +++ b/tests/03_NAO_multik/scf_out_chg/result.ref @@ -0,0 +1,5 @@ +etotref -5064.4714132185099515 +etotperatomref -2532.2357066093 +totalforceref 812.960394 +totalstressref 54550.561002 +totaltimeref 1.40 diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT new file mode 100644 index 0000000000..863da5b7c7 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-8 +scf_nmax 10 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +# output dmr, dmk +out_dmr 1 5 +out_dmk 1 3 diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/KPT b/tests/03_NAO_multik/scf_out_dmr_dmk/KPT new file mode 100644 index 0000000000..2bce8546f1 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 3 1 0 0 0 diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/README b/tests/03_NAO_multik/scf_out_dmr_dmk/README similarity index 100% rename from tests/03_NAO_multik/01_NO_KP_15f_ODM/README rename to tests/03_NAO_multik/scf_out_dmr_dmk/README diff --git a/tests/03_NAO_multik/01_NO_KP_15f_ODM/STRU b/tests/03_NAO_multik/scf_out_dmr_dmk/STRU similarity index 81% rename from tests/03_NAO_multik/01_NO_KP_15f_ODM/STRU rename to tests/03_NAO_multik/scf_out_dmr_dmk/STRU index c736ad2c52..5ea22db42e 100644 --- a/tests/03_NAO_multik/01_NO_KP_15f_ODM/STRU +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/STRU @@ -5,12 +5,12 @@ NUMERICAL_ORBITAL Ce_gga_8au_80Ry_4s2p2d2f.Orb LATTICE_CONSTANT -8.92 +40 LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 +0.6 0.0 0.0 +0.0 0.2 0.0 +0.0 0.0 0.4 ATOMIC_POSITIONS Direct diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/dmrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dmr_dmk/dmrs1_nao.csr.ref new file mode 100644 index 0000000000..c19ee75949 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/dmrs1_nao.csr.ref @@ -0,0 +1,408 @@ + --- Ionic Step 1 --- + # print density matrix in real space DM(R) + 1 # number of spin directions + 1 # spin index + 34 # number of localized basis + 5 # number of Bravais lattice vector R + + user_defined_lattice + 21.1671 + 0.6 0 0 + 0 0.2 0 + 0 0 0.4 + Ce + 1 + Direct + 0 0 0 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 -2 0 324 + # CSR values + -1.90916e-01 1.08963e-01 -2.60143e-02 1.28408e-02 -1.14493e-01 1.14782e-01 + -5.32481e-02 -8.58925e-02 1.50267e-02 2.44219e-02 -1.24441e-03 -4.47854e-03 + 1.89533e-02 2.49393e-02 1.08963e-01 -5.76288e-02 1.47180e-02 -2.85688e-03 + 8.54004e-02 -9.30856e-02 4.55577e-02 7.21480e-02 -1.76177e-02 -2.92430e-02 + 1.63342e-03 3.89039e-04 -2.21008e-02 -2.91604e-02 -2.60143e-02 1.47180e-02 + -3.44327e-03 1.59819e-03 -1.60756e-02 1.54489e-02 -6.98731e-03 -1.12962e-02 + 2.30513e-03 3.79541e-03 -6.26577e-04 2.49383e-04 3.04171e-03 3.94737e-03 + 1.28408e-02 -2.85688e-03 1.59819e-03 -2.10795e-05 1.50939e-02 -1.22952e-02 + 6.63346e-03 1.01512e-02 -2.16077e-03 -3.57529e-03 -3.06350e-03 4.85025e-03 + -2.38369e-03 -3.59444e-03 -1.11995e-03 2.18493e-03 3.22523e-03 2.44150e-03 + -6.42188e-04 4.74062e-04 -1.83562e-03 -2.47508e-03 -1.66575e-03 1.70626e-03 + 2.91421e-03 2.00991e-03 -1.08699e-04 -4.62961e-04 -6.39299e-04 -2.61025e-03 + 1.14493e-01 -8.54004e-02 1.60756e-02 -1.50939e-02 -1.08144e-03 -1.59836e-03 + 1.57783e-02 2.82060e-02 2.48959e-03 4.11426e-03 7.10957e-04 1.69445e-03 + 6.88934e-03 9.02936e-03 2.18493e-03 4.51099e-05 -7.49305e-05 -1.08110e-05 + 1.00351e-03 -3.63507e-03 -7.16870e-05 1.96358e-04 1.70626e-03 2.18721e-05 + 1.48651e-05 1.02523e-05 1.19912e-05 -1.30922e-05 -5.12927e-06 -1.01084e-05 + -1.14782e-01 9.30856e-02 -1.54489e-02 1.22952e-02 -1.59836e-03 -1.02807e-02 + -6.94730e-03 -1.43985e-02 2.65117e-03 4.56602e-03 4.54508e-03 -5.98578e-03 + -2.33335e-03 -2.54374e-03 -5.32481e-02 4.55577e-02 -6.98731e-03 6.63346e-03 + -1.57783e-02 6.94730e-03 3.59506e-04 1.03446e-03 -7.30172e-04 -4.31935e-04 + 2.06105e-02 -2.98763e-02 4.17588e-04 3.45840e-03 -3.22523e-03 7.49305e-05 + -1.21448e-03 -1.33014e-04 -4.30268e-03 1.40386e-02 2.03451e-04 -9.98986e-04 + -8.58925e-02 7.21480e-02 -1.12962e-02 1.01512e-02 -2.82060e-02 1.43985e-02 + 1.03446e-03 -1.63596e-03 1.27521e-04 3.20274e-04 -1.71637e-02 2.44357e-02 + 3.54229e-03 2.24734e-03 -2.91421e-03 -1.48651e-05 -4.24644e-06 -2.92874e-06 + -2.17430e-05 1.61673e-05 3.72497e-07 -1.68459e-05 1.50267e-02 -1.76177e-02 + 2.30513e-03 -2.16077e-03 -2.48959e-03 -2.65117e-03 -7.30172e-04 1.27521e-04 + -5.40628e-05 1.55548e-05 1.06019e-02 -1.50734e-02 -9.65224e-04 2.12176e-04 + -2.44150e-03 1.08110e-05 -1.33014e-04 -1.67590e-05 -4.90433e-04 1.49889e-03 + 1.75304e-05 -1.15863e-04 2.44219e-02 -2.92430e-02 3.79541e-03 -3.57529e-03 + -4.11426e-03 -4.56602e-03 -4.31935e-04 3.20274e-04 1.55548e-05 -1.03716e-04 + 3.94168e-03 -5.31435e-03 -1.07877e-03 -8.88122e-04 -2.00991e-03 -1.02523e-05 + -2.92874e-06 -2.01993e-06 -1.49960e-05 1.11505e-05 2.56909e-07 -1.16185e-05 + -6.42188e-04 1.00351e-03 4.30268e-03 4.90433e-04 1.25028e-02 -4.97262e-02 + -1.12738e-03 2.20133e-03 -1.08699e-04 1.19912e-05 2.17430e-05 1.49960e-05 + -1.51535e-06 -2.85173e-06 -4.66495e-06 -1.96552e-05 1.24441e-03 -1.63342e-03 + 6.26577e-04 3.06350e-03 7.10957e-04 4.54508e-03 -2.06105e-02 1.71637e-02 + -1.06019e-02 -3.94168e-03 -8.40059e-02 1.32479e-01 -4.31931e-03 -2.65619e-03 + 4.74062e-04 -3.63507e-03 -1.40386e-02 -1.49889e-03 -4.97262e-02 1.95922e-01 + 4.27888e-03 -9.01697e-03 -4.62961e-04 -1.30922e-05 -1.61673e-05 -1.11505e-05 + -2.85173e-06 5.52337e-06 4.06115e-06 1.35981e-05 4.47854e-03 -3.89039e-04 + -2.49383e-04 -4.85025e-03 1.69445e-03 -5.98578e-03 2.98763e-02 -2.44357e-02 + 1.50734e-02 5.31435e-03 1.32479e-01 -2.06442e-01 4.88920e-03 5.09090e-03 + -1.83562e-03 -7.16870e-05 -2.03451e-04 -1.75304e-05 -1.12738e-03 4.27888e-03 + 8.91611e-05 -2.10216e-04 -6.39299e-04 -5.12927e-06 -3.72497e-07 -2.56909e-07 + -4.66495e-06 4.06115e-06 7.78479e-07 -8.62100e-07 -1.89533e-02 2.21008e-02 + -3.04171e-03 2.38369e-03 6.88934e-03 -2.33335e-03 -4.17588e-04 -3.54229e-03 + 9.65224e-04 1.07877e-03 -4.31931e-03 4.88920e-03 8.13507e-04 -1.29210e-03 + -2.47508e-03 1.96358e-04 9.98986e-04 1.15863e-04 2.20133e-03 -9.01697e-03 + -2.10216e-04 3.77716e-04 -2.61025e-03 -1.01084e-05 1.68459e-05 1.16185e-05 + -1.96552e-05 1.35981e-05 -8.62100e-07 -1.99514e-05 -2.49393e-02 2.91604e-02 + -3.94737e-03 3.59444e-03 9.02936e-03 -2.54374e-03 -3.45840e-03 -2.24734e-03 + -2.12176e-04 8.88122e-04 -2.65619e-03 5.09090e-03 -1.29210e-03 -4.44466e-04 + # CSR column indices + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 0 1 + 2 3 6 9 10 13 15 18 22 26 29 33 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 0 1 2 3 6 9 10 13 15 18 22 26 + 29 33 4 7 12 17 20 23 27 30 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 5 8 14 19 21 25 28 32 + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 4 7 + 12 17 20 23 27 30 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 5 8 14 19 21 25 28 32 4 7 12 17 + 20 23 27 30 5 8 14 19 21 25 28 32 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 4 7 12 17 20 23 + 27 30 5 8 14 19 21 25 28 32 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 + # CSR row pointers + 0 14 28 42 56 64 72 86 94 102 116 130 130 138 152 160 + 174 174 182 196 204 212 220 234 242 242 250 264 272 280 294 302 + 302 310 324 + + 0 -1 0 324 + # CSR values + -1.90916e-01 1.08963e-01 -2.60143e-02 1.28408e-02 1.14493e-01 -1.14782e-01 + -5.32481e-02 -8.58925e-02 1.50267e-02 2.44219e-02 1.24441e-03 4.47854e-03 + -1.89533e-02 -2.49393e-02 1.08963e-01 -5.76288e-02 1.47180e-02 -2.85688e-03 + -8.54004e-02 9.30856e-02 4.55577e-02 7.21480e-02 -1.76177e-02 -2.92430e-02 + -1.63342e-03 -3.89039e-04 2.21008e-02 2.91604e-02 -2.60143e-02 1.47180e-02 + -3.44327e-03 1.59819e-03 1.60756e-02 -1.54489e-02 -6.98731e-03 -1.12962e-02 + 2.30513e-03 3.79541e-03 6.26577e-04 -2.49383e-04 -3.04171e-03 -3.94737e-03 + 1.28408e-02 -2.85688e-03 1.59819e-03 -2.10795e-05 -1.50939e-02 1.22952e-02 + 6.63346e-03 1.01512e-02 -2.16077e-03 -3.57529e-03 3.06350e-03 -4.85025e-03 + 2.38369e-03 3.59444e-03 -1.11995e-03 2.18493e-03 -3.22523e-03 -2.44150e-03 + -6.42188e-04 4.74062e-04 -1.83562e-03 -2.47508e-03 -1.66575e-03 1.70626e-03 + -2.91421e-03 -2.00991e-03 -1.08699e-04 -4.62961e-04 -6.39299e-04 -2.61025e-03 + -1.14493e-01 8.54004e-02 -1.60756e-02 1.50939e-02 -1.08144e-03 -1.59836e-03 + -1.57783e-02 -2.82060e-02 -2.48959e-03 -4.11426e-03 7.10957e-04 1.69445e-03 + 6.88934e-03 9.02936e-03 2.18493e-03 4.51099e-05 7.49305e-05 1.08110e-05 + 1.00351e-03 -3.63507e-03 -7.16870e-05 1.96358e-04 1.70626e-03 2.18721e-05 + -1.48651e-05 -1.02523e-05 1.19912e-05 -1.30922e-05 -5.12927e-06 -1.01084e-05 + 1.14782e-01 -9.30856e-02 1.54489e-02 -1.22952e-02 -1.59836e-03 -1.02807e-02 + 6.94730e-03 1.43985e-02 -2.65117e-03 -4.56602e-03 4.54508e-03 -5.98578e-03 + -2.33335e-03 -2.54374e-03 -5.32481e-02 4.55577e-02 -6.98731e-03 6.63346e-03 + 1.57783e-02 -6.94730e-03 3.59506e-04 1.03446e-03 -7.30172e-04 -4.31935e-04 + -2.06105e-02 2.98763e-02 -4.17588e-04 -3.45840e-03 3.22523e-03 -7.49305e-05 + -1.21448e-03 -1.33014e-04 4.30268e-03 -1.40386e-02 -2.03451e-04 9.98986e-04 + -8.58925e-02 7.21480e-02 -1.12962e-02 1.01512e-02 2.82060e-02 -1.43985e-02 + 1.03446e-03 -1.63596e-03 1.27521e-04 3.20274e-04 1.71637e-02 -2.44357e-02 + -3.54229e-03 -2.24734e-03 2.91421e-03 1.48651e-05 -4.24644e-06 -2.92874e-06 + 2.17430e-05 -1.61673e-05 -3.72497e-07 1.68459e-05 1.50267e-02 -1.76177e-02 + 2.30513e-03 -2.16077e-03 2.48959e-03 2.65117e-03 -7.30172e-04 1.27521e-04 + -5.40628e-05 1.55548e-05 -1.06019e-02 1.50734e-02 9.65224e-04 -2.12176e-04 + 2.44150e-03 -1.08110e-05 -1.33014e-04 -1.67590e-05 4.90433e-04 -1.49889e-03 + -1.75304e-05 1.15863e-04 2.44219e-02 -2.92430e-02 3.79541e-03 -3.57529e-03 + 4.11426e-03 4.56602e-03 -4.31935e-04 3.20274e-04 1.55548e-05 -1.03716e-04 + -3.94168e-03 5.31435e-03 1.07877e-03 8.88122e-04 2.00991e-03 1.02523e-05 + -2.92874e-06 -2.01993e-06 1.49960e-05 -1.11505e-05 -2.56909e-07 1.16185e-05 + -6.42188e-04 1.00351e-03 -4.30268e-03 -4.90433e-04 1.25028e-02 -4.97262e-02 + -1.12738e-03 2.20133e-03 -1.08699e-04 1.19912e-05 -2.17430e-05 -1.49960e-05 + -1.51535e-06 -2.85173e-06 -4.66495e-06 -1.96552e-05 -1.24441e-03 1.63342e-03 + -6.26577e-04 -3.06350e-03 7.10957e-04 4.54508e-03 2.06105e-02 -1.71637e-02 + 1.06019e-02 3.94168e-03 -8.40059e-02 1.32479e-01 -4.31931e-03 -2.65619e-03 + 4.74062e-04 -3.63507e-03 1.40386e-02 1.49889e-03 -4.97262e-02 1.95922e-01 + 4.27888e-03 -9.01697e-03 -4.62961e-04 -1.30922e-05 1.61673e-05 1.11505e-05 + -2.85173e-06 5.52337e-06 4.06115e-06 1.35981e-05 -4.47854e-03 3.89039e-04 + 2.49383e-04 4.85025e-03 1.69445e-03 -5.98578e-03 -2.98763e-02 2.44357e-02 + -1.50734e-02 -5.31435e-03 1.32479e-01 -2.06442e-01 4.88920e-03 5.09090e-03 + -1.83562e-03 -7.16870e-05 2.03451e-04 1.75304e-05 -1.12738e-03 4.27888e-03 + 8.91611e-05 -2.10216e-04 -6.39299e-04 -5.12927e-06 3.72497e-07 2.56909e-07 + -4.66495e-06 4.06115e-06 7.78479e-07 -8.62100e-07 1.89533e-02 -2.21008e-02 + 3.04171e-03 -2.38369e-03 6.88934e-03 -2.33335e-03 4.17588e-04 3.54229e-03 + -9.65224e-04 -1.07877e-03 -4.31931e-03 4.88920e-03 8.13507e-04 -1.29210e-03 + -2.47508e-03 1.96358e-04 -9.98986e-04 -1.15863e-04 2.20133e-03 -9.01697e-03 + -2.10216e-04 3.77716e-04 -2.61025e-03 -1.01084e-05 -1.68459e-05 -1.16185e-05 + -1.96552e-05 1.35981e-05 -8.62100e-07 -1.99514e-05 2.49393e-02 -2.91604e-02 + 3.94737e-03 -3.59444e-03 9.02936e-03 -2.54374e-03 3.45840e-03 2.24734e-03 + 2.12176e-04 -8.88122e-04 -2.65619e-03 5.09090e-03 -1.29210e-03 -4.44466e-04 + # CSR column indices + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 0 1 + 2 3 6 9 10 13 15 18 22 26 29 33 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 0 1 2 3 6 9 10 13 15 18 22 26 + 29 33 4 7 12 17 20 23 27 30 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 5 8 14 19 21 25 28 32 + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 4 7 + 12 17 20 23 27 30 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 5 8 14 19 21 25 28 32 4 7 12 17 + 20 23 27 30 5 8 14 19 21 25 28 32 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 4 7 12 17 20 23 + 27 30 5 8 14 19 21 25 28 32 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 + # CSR row pointers + 0 14 28 42 56 64 72 86 94 102 116 130 130 138 152 160 + 174 174 182 196 204 212 220 234 242 242 250 264 272 280 294 302 + 302 310 324 + + 0 0 0 180 + # CSR values + 1.89387e+00 8.17096e-02 1.37457e-01 -8.84817e-02 3.42491e-02 6.35948e-02 + -1.46258e-02 -2.04001e-02 8.17096e-02 1.92772e+00 -1.26768e-01 1.45203e-01 + -1.12364e-02 -5.21007e-02 7.88676e-05 1.61759e-02 1.37457e-01 -1.26768e-01 + 1.91603e-02 -1.66471e-02 3.75333e-03 9.07328e-03 -1.24795e-03 -2.85877e-03 + -8.84817e-02 1.45203e-01 -1.66471e-02 1.58182e-02 -2.10258e-03 -5.96042e-03 + 3.68905e-04 1.81383e-03 1.99789e+00 -4.96467e-04 2.90743e-02 4.92218e-05 + 2.15374e-03 6.32632e-03 1.99827e+00 1.19078e-02 1.48129e-02 -1.15581e-02 + -8.94934e-04 8.95059e-03 1.99250e+00 -4.68018e-02 -1.08540e-02 -2.05009e-02 + -6.63334e-04 6.14383e-04 -4.96467e-04 5.28289e-05 7.15231e-04 -2.81488e-03 + -6.47838e-05 1.27055e-04 1.19078e-02 7.39089e-05 8.81050e-05 -6.96875e-05 + -6.43324e-06 4.88623e-05 -4.68018e-02 2.18267e-02 -1.06893e-02 1.48744e-02 + 4.55392e-03 4.41744e-03 3.42491e-02 -1.12364e-02 3.75333e-03 -2.10258e-03 + 7.79434e-03 9.20634e-03 -1.33009e-03 -3.07145e-03 2.42896e-03 2.66028e-04 + 6.35948e-02 -5.21007e-02 9.07328e-03 -5.96042e-03 9.20634e-03 1.83791e-02 + -3.83594e-03 -5.78367e-03 8.49287e-06 5.85748e-06 -1.46258e-02 7.88676e-05 + -1.24795e-03 3.68905e-04 -1.33009e-03 -3.83594e-03 1.09852e-03 1.30425e-03 + 2.66028e-04 3.35180e-05 -2.04001e-02 1.61759e-02 -2.85877e-03 1.81383e-03 + -3.07145e-03 -5.78367e-03 1.30425e-03 2.05383e-03 5.85748e-06 4.03986e-06 + 2.90743e-02 7.15231e-04 2.79145e-02 -9.91238e-02 -1.80655e-03 5.79706e-03 + 1.48129e-02 8.81050e-05 1.09816e-04 -8.56332e-05 -6.57226e-06 6.66008e-05 + -1.08540e-02 -1.06893e-02 5.28803e-01 -7.50772e-01 -3.39959e-02 4.47095e-02 + 4.92218e-05 -2.81488e-03 -9.91238e-02 3.58882e-01 6.71452e-03 -2.04508e-02 + -1.15581e-02 -6.96875e-05 -8.56332e-05 6.70765e-05 5.47934e-06 -5.05386e-05 + -2.05009e-02 1.48744e-02 -7.50772e-01 1.06749e+00 4.74502e-02 -6.35261e-02 + 2.15374e-03 -6.47838e-05 -1.80655e-03 6.71452e-03 1.33552e-04 -3.63575e-04 + -8.94934e-04 -6.43324e-06 -6.57226e-06 5.47934e-06 8.11154e-07 -2.33982e-06 + -6.63334e-04 4.55392e-03 -3.39959e-02 4.74502e-02 3.48345e-03 -1.95252e-03 + 6.32632e-03 1.27055e-04 5.79706e-03 -2.04508e-02 -3.63575e-04 1.21844e-03 + 8.95059e-03 4.88623e-05 6.66008e-05 -5.05386e-05 -2.33982e-06 4.68772e-05 + 6.14383e-04 4.41744e-03 4.47095e-02 -6.35261e-02 -1.95252e-03 5.38603e-03 + # CSR column indices + 0 1 2 3 10 13 15 18 0 1 2 3 10 13 15 18 + 0 1 2 3 10 13 15 18 0 1 2 3 10 13 15 18 + 4 7 20 23 27 30 5 8 21 25 28 32 6 9 22 26 + 29 33 4 7 20 23 27 30 5 8 21 25 28 32 6 9 + 22 26 29 33 0 1 2 3 10 13 15 18 12 17 0 1 + 2 3 10 13 15 18 14 19 0 1 2 3 10 13 15 18 + 12 17 0 1 2 3 10 13 15 18 14 19 4 7 20 23 + 27 30 5 8 21 25 28 32 6 9 22 26 29 33 4 7 + 20 23 27 30 5 8 21 25 28 32 6 9 22 26 29 33 + 4 7 20 23 27 30 5 8 21 25 28 32 6 9 22 26 + 29 33 4 7 20 23 27 30 5 8 21 25 28 32 6 9 + 22 26 29 33 + # CSR row pointers + 0 8 16 24 32 38 44 50 56 62 68 76 76 78 86 88 + 96 96 98 106 108 114 120 126 132 132 138 144 150 156 162 168 + 168 174 180 + + 0 1 0 324 + # CSR values + -1.90916e-01 1.08963e-01 -2.60143e-02 1.28408e-02 -1.14493e-01 1.14782e-01 + -5.32481e-02 -8.58925e-02 1.50267e-02 2.44219e-02 -1.24441e-03 -4.47854e-03 + 1.89533e-02 2.49393e-02 1.08963e-01 -5.76288e-02 1.47180e-02 -2.85688e-03 + 8.54004e-02 -9.30856e-02 4.55577e-02 7.21480e-02 -1.76177e-02 -2.92430e-02 + 1.63342e-03 3.89039e-04 -2.21008e-02 -2.91604e-02 -2.60143e-02 1.47180e-02 + -3.44327e-03 1.59819e-03 -1.60756e-02 1.54489e-02 -6.98731e-03 -1.12962e-02 + 2.30513e-03 3.79541e-03 -6.26577e-04 2.49383e-04 3.04171e-03 3.94737e-03 + 1.28408e-02 -2.85688e-03 1.59819e-03 -2.10795e-05 1.50939e-02 -1.22952e-02 + 6.63346e-03 1.01512e-02 -2.16077e-03 -3.57529e-03 -3.06350e-03 4.85025e-03 + -2.38369e-03 -3.59444e-03 -1.11995e-03 2.18493e-03 3.22523e-03 2.44150e-03 + -6.42188e-04 4.74062e-04 -1.83562e-03 -2.47508e-03 -1.66575e-03 1.70626e-03 + 2.91421e-03 2.00991e-03 -1.08699e-04 -4.62961e-04 -6.39299e-04 -2.61025e-03 + 1.14493e-01 -8.54004e-02 1.60756e-02 -1.50939e-02 -1.08144e-03 -1.59836e-03 + 1.57783e-02 2.82060e-02 2.48959e-03 4.11426e-03 7.10957e-04 1.69445e-03 + 6.88934e-03 9.02936e-03 2.18493e-03 4.51099e-05 -7.49305e-05 -1.08110e-05 + 1.00351e-03 -3.63507e-03 -7.16870e-05 1.96358e-04 1.70626e-03 2.18721e-05 + 1.48651e-05 1.02523e-05 1.19912e-05 -1.30922e-05 -5.12927e-06 -1.01084e-05 + -1.14782e-01 9.30856e-02 -1.54489e-02 1.22952e-02 -1.59836e-03 -1.02807e-02 + -6.94730e-03 -1.43985e-02 2.65117e-03 4.56602e-03 4.54508e-03 -5.98578e-03 + -2.33335e-03 -2.54374e-03 -5.32481e-02 4.55577e-02 -6.98731e-03 6.63346e-03 + -1.57783e-02 6.94730e-03 3.59506e-04 1.03446e-03 -7.30172e-04 -4.31935e-04 + 2.06105e-02 -2.98763e-02 4.17588e-04 3.45840e-03 -3.22523e-03 7.49305e-05 + -1.21448e-03 -1.33014e-04 -4.30268e-03 1.40386e-02 2.03451e-04 -9.98986e-04 + -8.58925e-02 7.21480e-02 -1.12962e-02 1.01512e-02 -2.82060e-02 1.43985e-02 + 1.03446e-03 -1.63596e-03 1.27521e-04 3.20274e-04 -1.71637e-02 2.44357e-02 + 3.54229e-03 2.24734e-03 -2.91421e-03 -1.48651e-05 -4.24644e-06 -2.92874e-06 + -2.17430e-05 1.61673e-05 3.72497e-07 -1.68459e-05 1.50267e-02 -1.76177e-02 + 2.30513e-03 -2.16077e-03 -2.48959e-03 -2.65117e-03 -7.30172e-04 1.27521e-04 + -5.40628e-05 1.55548e-05 1.06019e-02 -1.50734e-02 -9.65224e-04 2.12176e-04 + -2.44150e-03 1.08110e-05 -1.33014e-04 -1.67590e-05 -4.90433e-04 1.49889e-03 + 1.75304e-05 -1.15863e-04 2.44219e-02 -2.92430e-02 3.79541e-03 -3.57529e-03 + -4.11426e-03 -4.56602e-03 -4.31935e-04 3.20274e-04 1.55548e-05 -1.03716e-04 + 3.94168e-03 -5.31435e-03 -1.07877e-03 -8.88122e-04 -2.00991e-03 -1.02523e-05 + -2.92874e-06 -2.01993e-06 -1.49960e-05 1.11505e-05 2.56909e-07 -1.16185e-05 + -6.42188e-04 1.00351e-03 4.30268e-03 4.90433e-04 1.25028e-02 -4.97262e-02 + -1.12738e-03 2.20133e-03 -1.08699e-04 1.19912e-05 2.17430e-05 1.49960e-05 + -1.51535e-06 -2.85173e-06 -4.66495e-06 -1.96552e-05 1.24441e-03 -1.63342e-03 + 6.26577e-04 3.06350e-03 7.10957e-04 4.54508e-03 -2.06105e-02 1.71637e-02 + -1.06019e-02 -3.94168e-03 -8.40059e-02 1.32479e-01 -4.31931e-03 -2.65619e-03 + 4.74062e-04 -3.63507e-03 -1.40386e-02 -1.49889e-03 -4.97262e-02 1.95922e-01 + 4.27888e-03 -9.01697e-03 -4.62961e-04 -1.30922e-05 -1.61673e-05 -1.11505e-05 + -2.85173e-06 5.52337e-06 4.06115e-06 1.35981e-05 4.47854e-03 -3.89039e-04 + -2.49383e-04 -4.85025e-03 1.69445e-03 -5.98578e-03 2.98763e-02 -2.44357e-02 + 1.50734e-02 5.31435e-03 1.32479e-01 -2.06442e-01 4.88920e-03 5.09090e-03 + -1.83562e-03 -7.16870e-05 -2.03451e-04 -1.75304e-05 -1.12738e-03 4.27888e-03 + 8.91611e-05 -2.10216e-04 -6.39299e-04 -5.12927e-06 -3.72497e-07 -2.56909e-07 + -4.66495e-06 4.06115e-06 7.78479e-07 -8.62100e-07 -1.89533e-02 2.21008e-02 + -3.04171e-03 2.38369e-03 6.88934e-03 -2.33335e-03 -4.17588e-04 -3.54229e-03 + 9.65224e-04 1.07877e-03 -4.31931e-03 4.88920e-03 8.13507e-04 -1.29210e-03 + -2.47508e-03 1.96358e-04 9.98986e-04 1.15863e-04 2.20133e-03 -9.01697e-03 + -2.10216e-04 3.77716e-04 -2.61025e-03 -1.01084e-05 1.68459e-05 1.16185e-05 + -1.96552e-05 1.35981e-05 -8.62100e-07 -1.99514e-05 -2.49393e-02 2.91604e-02 + -3.94737e-03 3.59444e-03 9.02936e-03 -2.54374e-03 -3.45840e-03 -2.24734e-03 + -2.12176e-04 8.88122e-04 -2.65619e-03 5.09090e-03 -1.29210e-03 -4.44466e-04 + # CSR column indices + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 0 1 + 2 3 6 9 10 13 15 18 22 26 29 33 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 0 1 2 3 6 9 10 13 15 18 22 26 + 29 33 4 7 12 17 20 23 27 30 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 5 8 14 19 21 25 28 32 + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 4 7 + 12 17 20 23 27 30 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 5 8 14 19 21 25 28 32 4 7 12 17 + 20 23 27 30 5 8 14 19 21 25 28 32 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 4 7 12 17 20 23 + 27 30 5 8 14 19 21 25 28 32 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 + # CSR row pointers + 0 14 28 42 56 64 72 86 94 102 116 130 130 138 152 160 + 174 174 182 196 204 212 220 234 242 242 250 264 272 280 294 302 + 302 310 324 + + 0 2 0 324 + # CSR values + -1.90916e-01 1.08963e-01 -2.60143e-02 1.28408e-02 1.14493e-01 -1.14782e-01 + -5.32481e-02 -8.58925e-02 1.50267e-02 2.44219e-02 1.24441e-03 4.47854e-03 + -1.89533e-02 -2.49393e-02 1.08963e-01 -5.76288e-02 1.47180e-02 -2.85688e-03 + -8.54004e-02 9.30856e-02 4.55577e-02 7.21480e-02 -1.76177e-02 -2.92430e-02 + -1.63342e-03 -3.89039e-04 2.21008e-02 2.91604e-02 -2.60143e-02 1.47180e-02 + -3.44327e-03 1.59819e-03 1.60756e-02 -1.54489e-02 -6.98731e-03 -1.12962e-02 + 2.30513e-03 3.79541e-03 6.26577e-04 -2.49383e-04 -3.04171e-03 -3.94737e-03 + 1.28408e-02 -2.85688e-03 1.59819e-03 -2.10795e-05 -1.50939e-02 1.22952e-02 + 6.63346e-03 1.01512e-02 -2.16077e-03 -3.57529e-03 3.06350e-03 -4.85025e-03 + 2.38369e-03 3.59444e-03 -1.11995e-03 2.18493e-03 -3.22523e-03 -2.44150e-03 + -6.42188e-04 4.74062e-04 -1.83562e-03 -2.47508e-03 -1.66575e-03 1.70626e-03 + -2.91421e-03 -2.00991e-03 -1.08699e-04 -4.62961e-04 -6.39299e-04 -2.61025e-03 + -1.14493e-01 8.54004e-02 -1.60756e-02 1.50939e-02 -1.08144e-03 -1.59836e-03 + -1.57783e-02 -2.82060e-02 -2.48959e-03 -4.11426e-03 7.10957e-04 1.69445e-03 + 6.88934e-03 9.02936e-03 2.18493e-03 4.51099e-05 7.49305e-05 1.08110e-05 + 1.00351e-03 -3.63507e-03 -7.16870e-05 1.96358e-04 1.70626e-03 2.18721e-05 + -1.48651e-05 -1.02523e-05 1.19912e-05 -1.30922e-05 -5.12927e-06 -1.01084e-05 + 1.14782e-01 -9.30856e-02 1.54489e-02 -1.22952e-02 -1.59836e-03 -1.02807e-02 + 6.94730e-03 1.43985e-02 -2.65117e-03 -4.56602e-03 4.54508e-03 -5.98578e-03 + -2.33335e-03 -2.54374e-03 -5.32481e-02 4.55577e-02 -6.98731e-03 6.63346e-03 + 1.57783e-02 -6.94730e-03 3.59506e-04 1.03446e-03 -7.30172e-04 -4.31935e-04 + -2.06105e-02 2.98763e-02 -4.17588e-04 -3.45840e-03 3.22523e-03 -7.49305e-05 + -1.21448e-03 -1.33014e-04 4.30268e-03 -1.40386e-02 -2.03451e-04 9.98986e-04 + -8.58925e-02 7.21480e-02 -1.12962e-02 1.01512e-02 2.82060e-02 -1.43985e-02 + 1.03446e-03 -1.63596e-03 1.27521e-04 3.20274e-04 1.71637e-02 -2.44357e-02 + -3.54229e-03 -2.24734e-03 2.91421e-03 1.48651e-05 -4.24644e-06 -2.92874e-06 + 2.17430e-05 -1.61673e-05 -3.72497e-07 1.68459e-05 1.50267e-02 -1.76177e-02 + 2.30513e-03 -2.16077e-03 2.48959e-03 2.65117e-03 -7.30172e-04 1.27521e-04 + -5.40628e-05 1.55548e-05 -1.06019e-02 1.50734e-02 9.65224e-04 -2.12176e-04 + 2.44150e-03 -1.08110e-05 -1.33014e-04 -1.67590e-05 4.90433e-04 -1.49889e-03 + -1.75304e-05 1.15863e-04 2.44219e-02 -2.92430e-02 3.79541e-03 -3.57529e-03 + 4.11426e-03 4.56602e-03 -4.31935e-04 3.20274e-04 1.55548e-05 -1.03716e-04 + -3.94168e-03 5.31435e-03 1.07877e-03 8.88122e-04 2.00991e-03 1.02523e-05 + -2.92874e-06 -2.01993e-06 1.49960e-05 -1.11505e-05 -2.56909e-07 1.16185e-05 + -6.42188e-04 1.00351e-03 -4.30268e-03 -4.90433e-04 1.25028e-02 -4.97262e-02 + -1.12738e-03 2.20133e-03 -1.08699e-04 1.19912e-05 -2.17430e-05 -1.49960e-05 + -1.51535e-06 -2.85173e-06 -4.66495e-06 -1.96552e-05 -1.24441e-03 1.63342e-03 + -6.26577e-04 -3.06350e-03 7.10957e-04 4.54508e-03 2.06105e-02 -1.71637e-02 + 1.06019e-02 3.94168e-03 -8.40059e-02 1.32479e-01 -4.31931e-03 -2.65619e-03 + 4.74062e-04 -3.63507e-03 1.40386e-02 1.49889e-03 -4.97262e-02 1.95922e-01 + 4.27888e-03 -9.01697e-03 -4.62961e-04 -1.30922e-05 1.61673e-05 1.11505e-05 + -2.85173e-06 5.52337e-06 4.06115e-06 1.35981e-05 -4.47854e-03 3.89039e-04 + 2.49383e-04 4.85025e-03 1.69445e-03 -5.98578e-03 -2.98763e-02 2.44357e-02 + -1.50734e-02 -5.31435e-03 1.32479e-01 -2.06442e-01 4.88920e-03 5.09090e-03 + -1.83562e-03 -7.16870e-05 2.03451e-04 1.75304e-05 -1.12738e-03 4.27888e-03 + 8.91611e-05 -2.10216e-04 -6.39299e-04 -5.12927e-06 3.72497e-07 2.56909e-07 + -4.66495e-06 4.06115e-06 7.78479e-07 -8.62100e-07 1.89533e-02 -2.21008e-02 + 3.04171e-03 -2.38369e-03 6.88934e-03 -2.33335e-03 4.17588e-04 3.54229e-03 + -9.65224e-04 -1.07877e-03 -4.31931e-03 4.88920e-03 8.13507e-04 -1.29210e-03 + -2.47508e-03 1.96358e-04 -9.98986e-04 -1.15863e-04 2.20133e-03 -9.01697e-03 + -2.10216e-04 3.77716e-04 -2.61025e-03 -1.01084e-05 -1.68459e-05 -1.16185e-05 + -1.96552e-05 1.35981e-05 -8.62100e-07 -1.99514e-05 2.49393e-02 -2.91604e-02 + 3.94737e-03 -3.59444e-03 9.02936e-03 -2.54374e-03 3.45840e-03 2.24734e-03 + 2.12176e-04 -8.88122e-04 -2.65619e-03 5.09090e-03 -1.29210e-03 -4.44466e-04 + # CSR column indices + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 0 1 + 2 3 6 9 10 13 15 18 22 26 29 33 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 0 1 2 3 6 9 10 13 15 18 22 26 + 29 33 4 7 12 17 20 23 27 30 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 5 8 14 19 21 25 28 32 + 0 1 2 3 6 9 10 13 15 18 22 26 29 33 4 7 + 12 17 20 23 27 30 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 5 8 14 19 21 25 28 32 4 7 12 17 + 20 23 27 30 5 8 14 19 21 25 28 32 0 1 2 3 + 6 9 10 13 15 18 22 26 29 33 4 7 12 17 20 23 + 27 30 5 8 14 19 21 25 28 32 0 1 2 3 6 9 + 10 13 15 18 22 26 29 33 4 7 12 17 20 23 27 30 + 5 8 14 19 21 25 28 32 0 1 2 3 6 9 10 13 + 15 18 22 26 29 33 4 7 12 17 20 23 27 30 5 8 + 14 19 21 25 28 32 0 1 2 3 6 9 10 13 15 18 + 22 26 29 33 + # CSR row pointers + 0 14 28 42 56 64 72 86 94 102 116 130 130 138 152 160 + 174 174 182 196 204 212 220 234 242 242 250 264 272 280 294 302 + 302 310 324 + diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref new file mode 100644 index 0000000000..48b0b32198 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref @@ -0,0 +1,6 @@ +etotref -3461.88590513654 +etotperatomref -3461.8859051365 +pointgroupref D_2h +spacegroupref D_2h +nksibzref 2 +totaltimeref 0.80