diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp index bc408273e6..cdce715ce7 100644 --- a/source/source_cell/read_atoms.cpp +++ b/source/source_cell/read_atoms.cpp @@ -26,7 +26,9 @@ bool unitcell::read_atom_positions(UnitCell& ucell, ModuleBase::TITLE("UnitCell","read_atom_positions"); std::string& Coordinate = ucell.Coordinate; - const int ntype = ucell.ntype; + const int ntype = ucell.ntype; + const int nspin = PARAM.inp.nspin; + assert (nspin==1 || nspin==2 || nspin==4); if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifpos, "ATOMIC_POSITIONS")) { @@ -95,14 +97,22 @@ bool unitcell::read_atom_positions(UnitCell& ucell, if ((PARAM.inp.basis_type == "lcao")||(PARAM.inp.basis_type == "lcao_in_pw")) { std::string orbital_file = PARAM.inp.orbital_dir + ucell.orbital_fn[it]; - elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it])); + bool normal = elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it])); + if(!normal) + { + return false; + } } else if(PARAM.inp.basis_type == "pw") { if ((PARAM.inp.init_wfc.substr(0, 3) == "nao") || PARAM.inp.onsite_radius > 0.0) { std::string orbital_file = PARAM.inp.orbital_dir + ucell.orbital_fn[it]; - elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it])); + bool normal = elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it])); + if(!normal) + { + return false; + } } else { @@ -219,14 +229,14 @@ bool unitcell::read_atom_positions(UnitCell& ucell, ifpos.putback(tmp); ifpos >> tmpid; } - if ( tmpid == "m" ) - { - ifpos >> mv.x >> mv.y >> mv.z ; - } - else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" ) - { - ifpos >> ucell.atoms[it].vel[ia].x >> ucell.atoms[it].vel[ia].y >> ucell.atoms[it].vel[ia].z; - } + if ( tmpid == "m" ) + { + ifpos >> mv.x >> mv.y >> mv.z ; + } + else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" ) + { + ifpos >> ucell.atoms[it].vel[ia].x >> ucell.atoms[it].vel[ia].y >> ucell.atoms[it].vel[ia].z; + } else if ( tmpid == "mag" || tmpid == "magmom") { set_element_mag_zero = true; @@ -352,7 +362,7 @@ bool unitcell::read_atom_positions(UnitCell& ucell, ucell.atoms[it].m_loc_[ia].z = ucell.atoms[it].mag[ia]; } - if(PARAM.inp.nspin==4) + if(nspin==4) { if(!PARAM.inp.noncolin) { @@ -382,7 +392,7 @@ bool unitcell::read_atom_positions(UnitCell& ucell, } ModuleBase::GlobalFunc::ZEROS(ucell.magnet.ux_ ,3); } - else if(PARAM.inp.nspin==2) + else if(nspin==2) {// collinear case with nspin = 2, only z component is used ucell.atoms[it].mag[ia] = ucell.atoms[it].m_loc_[ia].z; //print only ia==0 && mag>0 to avoid too much output @@ -514,7 +524,7 @@ bool unitcell::read_atom_positions(UnitCell& ucell, } if (autoset_mag) { - if(PARAM.inp.nspin==4) + if(nspin==4) { for (int it = 0;it < ntype; it++) { @@ -530,7 +540,7 @@ bool unitcell::read_atom_positions(UnitCell& ucell, } } } - else if(PARAM.inp.nspin==2) + else if(nspin==2) { for (int it = 0;it < ntype; it++) { diff --git a/source/source_estate/read_orb.cpp b/source/source_estate/read_orb.cpp index a40d66640a..cd903d15ac 100644 --- a/source/source_estate/read_orb.cpp +++ b/source/source_estate/read_orb.cpp @@ -2,7 +2,7 @@ #include "source_base/formatter.h" namespace elecstate { - void read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom) + bool read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom) { // the maximum L is 9 like cc-pV9Z, according to the // basissetexchange https://www.basissetexchange.org/ @@ -14,8 +14,9 @@ namespace elecstate { { std::cout << " Element index " << it+1 << std::endl; std::cout << " orbital file: " << orb_file << std::endl; - ModuleBase::WARNING_QUIT("UnitCell::read_orb_file", - "ABACUS Cannot find the ORBITAL file (basis sets)"); + ModuleBase::WARNING("elecstate::read_orb_file", + "cannot open the ORBITAL file (NAO basis sets)"); + return false; } std::string word; atom->nw = 0; @@ -54,17 +55,19 @@ namespace elecstate { } if (!valid) { - ModuleBase::WARNING_QUIT("UnitCell::read_orb_file", - "ABACUS does not support numerical atomic orbital with L > 9, " + ModuleBase::WARNING("elecstate::read_orb_file", + "ABACUS does not support NAO with L > 9, " "or an invalid orbital label is found in the ORBITAL file."); + return false; } } } ifs.close(); if(!atom->nw) { - ModuleBase::WARNING_QUIT("UnitCell::read_orb_file","get nw = 0"); + ModuleBase::WARNING("elecstate::read_orb_file","get nw = 0, check the ORBITAL file"); + return false; } } -} \ No newline at end of file +} diff --git a/source/source_estate/read_orb.h b/source/source_estate/read_orb.h index 4f3822b4b9..8d42b789e7 100644 --- a/source/source_estate/read_orb.h +++ b/source/source_estate/read_orb.h @@ -13,11 +13,11 @@ namespace elecstate * @param ofs_running ofstream * @param atom Atom instance stored in UnitCell */ - void read_orb_file(int it, + bool read_orb_file(int it, std::string& orb_file, std::ofstream& ofs_running, Atom* atom); } -#endif \ No newline at end of file +#endif diff --git a/source/source_io/cal_test.cpp b/source/source_io/cal_test.cpp index 98d32a3942..3009d5852d 100644 --- a/source/source_io/cal_test.cpp +++ b/source/source_io/cal_test.cpp @@ -61,12 +61,6 @@ void Cal_Test::test_memory(const int nat, const int ngmw = Cal_Test::cal_np(GGT,wfcpw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz); const int ngmc = Cal_Test::cal_np(GGT,rhopw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz); -// const int ecut_wfc = INPUT.ecutwfc; -// const int ecut_chg = INPUT.ecutrho; - -// const int ngmw = Cal_Test::cal_np(ecut_wfc, rhopw->nx, rhopw->ny, rhopw->nz); -// const int ngmc = Cal_Test::cal_np(ecut_chg, rhopw->nx, rhopw->ny, rhopw->nz); - std::cout << " number of atoms = " << nat << std::endl; std::cout << " plane wave number for wave functions = " << ngmw << std::endl; std::cout << " plane wave number for chage density = " << ngmc << std::endl; diff --git a/source/source_io/read_input.cpp b/source/source_io/read_input.cpp index b35a32988d..a23bcd0da9 100644 --- a/source/source_io/read_input.cpp +++ b/source/source_io/read_input.cpp @@ -95,34 +95,40 @@ bool ReadInput::check_mode = false; bool filter_nonascii_and_comment(std::ifstream& ifs, std::stringstream& out_ascii_stream) { - // - if (!ifs.is_open()) { - if (!ifs) return false; + if (!ifs.is_open()) + { + if (!ifs) return false; } std::streampos old_pos = ifs.tellg(); ifs.clear(); ifs.seekg(0, std::ios::beg); - char c; - while (ifs.get(c)) { - // If comment start, skip until end of line (but keep the newline) - if (c == '#') { - char d; - bool newline_found = false; - while (ifs.get(d)) { - if (d == '\n' || d == '\r') { - // preserve line break in output - out_ascii_stream.put('\n'); - // If CRLF, consume the LF after CR (already wrote a single '\n') - if (d == '\r' && ifs.peek() == '\n') { - ifs.get(d); // consume '\n' - } - newline_found = true; - break; - } + char c; + while (ifs.get(c)) + { + // If comment start, skip until end of line (but keep the newline) + if (c == '#') + { + char d; + bool newline_found = false; + while (ifs.get(d)) + { + if (d == '\n' || d == '\r') + { + // preserve line break in output + out_ascii_stream.put('\n'); + // If CRLF, consume the LF after CR (already wrote a single '\n') + if (d == '\r' && ifs.peek() == '\n') + { + ifs.get(d); // consume '\n' + } + newline_found = true; + break; + } } - if (!newline_found) { + if (!newline_found) + { // reached EOF while skipping comment break; } @@ -130,13 +136,15 @@ bool filter_nonascii_and_comment(std::ifstream& ifs, } unsigned char uc = static_cast(c); - if (uc <= 0x7F) { - // ASCII character + if (uc <= 0x7F) + { + // ASCII character out_ascii_stream.put(c); } - else { - // replace non-ASCII with space character - out_ascii_stream.put(' '); + else + { + // replace non-ASCII with space character + out_ascii_stream.put(' '); } } @@ -151,7 +159,7 @@ bool filter_nonascii_and_comment(std::ifstream& ifs, ReadInput::ReadInput(const int& rank) { this->rank = rank; - + // add items this->item_system(); this->item_elec_stru(); @@ -174,6 +182,7 @@ ReadInput::ReadInput(const int& rank) void ReadInput::read_parameters(Parameter& param, const std::string& filename_in) { ModuleBase::TITLE("ReadInput", "read_parameters"); + // 1. only rank 0 read the input file if (this->rank == 0) { @@ -222,9 +231,6 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in param.input.kpar = base_device::information::get_device_kpar(param.inp.kpar, param.inp.bndpar); } - - - if (this->check_mode) { std::cout << "----------------------------------------------------------" << std::endl; @@ -287,24 +293,22 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename) std::stringstream ascii_stream; - { - std::ifstream ifs(filename.c_str(), std::ios::in); + std::ifstream ifs(filename.c_str(), std::ios::in); - if (!ifs) - { - std::cout << " Can't find the INPUT file." << std::endl; - ModuleBase::WARNING_QUIT("Input::Init", "Error during readin parameters.", 1); - } + if (!ifs) + { + std::cout << " Can't find the INPUT file." << std::endl; + ModuleBase::WARNING_QUIT("Input::Init", "Error during readin parameters.", 1); + } - ifs.clear(); - ifs.seekg(0); + ifs.clear(); + ifs.seekg(0); - filter_nonascii_and_comment(ifs, ascii_stream); - ifs.clear(); + filter_nonascii_and_comment(ifs, ascii_stream); + ifs.clear(); + + // file close after reading - // file close after reading - } - int ierr = 0; ascii_stream.rdstate(); while (ascii_stream.good()) @@ -393,8 +397,9 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename) for (auto& input_item: this->input_lists) { Input_Item* resetvalue_item = &(input_item.second); - if (resetvalue_item->reset_value != nullptr) { - resetvalue_item->reset_value(*resetvalue_item, param); + if (resetvalue_item->reset_value != nullptr) + { + resetvalue_item->reset_value(*resetvalue_item, param); } } } diff --git a/source/source_io/write_dipole.cpp b/source/source_io/write_dipole.cpp index d2f00631c0..2b9ee8124a 100644 --- a/source/source_io/write_dipole.cpp +++ b/source/source_io/write_dipole.cpp @@ -64,7 +64,7 @@ void ModuleIO::write_dipole(const UnitCell& ucell, Parallel_Reduce::reduce_pool(dipole_elec_y); Parallel_Reduce::reduce_pool(dipole_elec_z); - ofs << istep << " " << dipole_elec_x << " " << dipole_elec_y << dipole_elec_z; + ofs << istep+1 << " " << dipole_elec_x << " " << dipole_elec_y << dipole_elec_z; #else double dipole_elec[3] = {0.0, 0.0, 0.0}; @@ -95,7 +95,7 @@ void ModuleIO::write_dipole(const UnitCell& ucell, ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Electronic dipole moment P_elec_y(t)", dipole_elec[1]); ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Electronic dipole moment P_elec_z(t)", dipole_elec[2]); - ofs << std::setprecision(precision) << istep << " " << dipole_elec[0] << " " << dipole_elec[1] << " " + ofs << std::setprecision(precision) << istep+1 << " " << dipole_elec[0] << " " << dipole_elec[1] << " " << dipole_elec[2] << std::endl; double dipole_ion[3] = {0.0}; diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index c15ef92057..90126ac8e1 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -115,17 +115,17 @@ void Driver::reading() GlobalV::NPROC = PARAM.globalv.nproc; // (1) read the input file - ModuleIO::ReadInput read_input(PARAM.globalv.myrank); - read_input.read_parameters(PARAM, PARAM.globalv.global_in_card); + ModuleIO::ReadInput input(PARAM.globalv.myrank); + input.read_parameters(PARAM, PARAM.globalv.global_in_card); // (2) create the output directory, running_*.log and print info - read_input.create_directory(PARAM); + input.create_directory(PARAM); this->print_start_info(); // (3) write the input file std::stringstream ss1; ss1 << PARAM.globalv.global_out_dir << PARAM.globalv.global_in_card; - read_input.write_parameters(PARAM, ss1.str()); + input.write_parameters(PARAM, ss1.str()); // (*temp*) copy the variables from INPUT to each class Input_Conv::Convert(); diff --git a/source/source_pw/module_ofdft/evolve_ofdft.cpp b/source/source_pw/module_ofdft/evolve_ofdft.cpp index 44c0f8b5c6..e97d555273 100644 --- a/source/source_pw/module_ofdft/evolve_ofdft.cpp +++ b/source/source_pw/module_ofdft/evolve_ofdft.cpp @@ -223,8 +223,9 @@ void Evolve_OFDFT::cal_CD_potential(std::vector>& psi_, for (int ir = 0; ir < pw_rho->nrxx; ++ir) { - rpot(0, ir) -= mCD_para*2.0*std::real(rCDPotential[ir])*std::pow(ModuleBase::PI,3) / (2.0*std::pow(std::real(kF_r[ir]),2)); - if (isnan(rpot(0, ir))) + rpot(0, ir) -= mCD_para*2.0*std::real(rCDPotential[ir])*std::pow(ModuleBase::PI,3) + / (2.0*std::pow(std::real(kF_r[ir]),2)); + if (std::isnan(rpot(0, ir))) { rpot(0, ir)=0.0; } diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s1_nao.txt deleted file mode 100644 index 6d2b11e5df..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s1_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -1 (index of k points) -0 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.51324209e-01 (Ry) -3.33333333e-01 (Occupations) --5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 -1.54180993e-02 0.00000000e+00 -6.00760481e-17 0.00000000e+00 4.95327447e-17 0.00000000e+00 --5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 1.54180993e-02 0.00000000e+00 7.40355316e-17 0.00000000e+00 -2.60742120e-17 0.00000000e+00 -2 (band) -4.36966415e-01 (Ry) -0.00000000e+00 (Occupations) --1.75242688e+00 0.00000000e+00 4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 2.73797359e-16 0.00000000e+00 5.21506844e-17 0.00000000e+00 -1.75242688e+00 0.00000000e+00 -4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -1.13418218e-16 0.00000000e+00 -1.40732906e-16 0.00000000e+00 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s2_nao.txt deleted file mode 100644 index 001ee5dd2f..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk1s2_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -4 (index of k points) -0 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.51324209e-01 (Ry) -3.33333333e-01 (Occupations) --5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 -1.54180993e-02 0.00000000e+00 2.25946347e-17 0.00000000e+00 -3.23946428e-17 0.00000000e+00 --5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 1.54180993e-02 0.00000000e+00 -4.69322153e-17 0.00000000e+00 9.89372825e-18 0.00000000e+00 -2 (band) -4.36966415e-01 (Ry) -0.00000000e+00 (Occupations) --1.75242688e+00 0.00000000e+00 4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -2.23164913e-16 0.00000000e+00 -1.71182391e-16 0.00000000e+00 -1.75242688e+00 0.00000000e+00 -4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -2.19012650e-16 0.00000000e+00 1.56688230e-16 0.00000000e+00 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s1_nao.txt deleted file mode 100644 index af110a045e..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s1_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -2 (index of k points) -0.33333333 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.50769326e-01 (Ry) -3.33333333e-01 (Occupations) --5.37427336e-01 -1.05559980e-18 -3.71097795e-02 5.89767804e-19 -1.53531997e-02 -2.52000064e-19 -6.10794919e-17 -2.98003376e-04 4.28540990e-17 -6.70070819e-20 --5.37427336e-01 1.15844342e-18 -3.71097795e-02 -5.70793079e-19 1.53531997e-02 -1.99414845e-19 7.22531527e-17 -2.98003376e-04 -2.77072393e-17 7.08987808e-20 -2 (band) -4.40705472e-01 (Ry) -0.00000000e+00 (Occupations) --1.74611098e+00 1.79777627e-18 4.85703522e-01 2.96309663e-18 -9.76081786e-03 1.02686625e-19 2.79195633e-16 -7.11522605e-04 1.78966954e-16 -2.29212014e-18 -1.74611098e+00 -1.30843780e-18 -4.85703522e-01 3.69605802e-18 -9.76081786e-03 -1.72277732e-18 -1.27636301e-16 7.11522605e-04 -9.62680330e-17 1.00089304e-19 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s2_nao.txt deleted file mode 100644 index 4fd74b63c0..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk2s2_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -5 (index of k points) -0.33333333 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.50769326e-01 (Ry) -3.33333333e-01 (Occupations) --5.37427336e-01 -1.06901834e-18 -3.71097795e-02 9.88948368e-19 -1.53531997e-02 1.80111026e-20 1.14141119e-17 -2.98003376e-04 -3.06324474e-17 -1.14953806e-19 --5.37427336e-01 1.17059117e-18 -3.71097795e-02 -6.82945997e-19 1.53531997e-02 1.67973109e-19 -5.00148318e-17 -2.98003376e-04 9.69124493e-18 4.66316044e-20 -2 (band) -4.40705472e-01 (Ry) -0.00000000e+00 (Occupations) --1.74611098e+00 -2.08369602e-18 4.85703522e-01 -1.37343732e-17 -9.76081786e-03 1.67507422e-18 -3.24174080e-17 -7.11522605e-04 -2.44161562e-16 -1.32000126e-18 -1.74611098e+00 -7.08124980e-19 -4.85703522e-01 -1.23075988e-17 -9.76081786e-03 2.63869504e-18 -1.40848625e-16 7.11522605e-04 1.21290669e-16 1.14340373e-18 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s1_nao.txt deleted file mode 100644 index 985ae5c9d5..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s1_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -3 (index of k points) -0.66666667 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.50769326e-01 (Ry) -3.33333333e-01 (Occupations) --5.37427336e-01 1.25616529e-18 -3.71097795e-02 -5.11002849e-19 -1.53531997e-02 2.62263916e-19 -7.47922807e-17 2.98003376e-04 4.23522015e-17 1.46891825e-19 --5.37427336e-01 -1.25520762e-18 -3.71097795e-02 6.78972343e-19 1.53531997e-02 3.53226637e-19 7.22078030e-17 2.98003376e-04 -2.67636433e-17 -1.69280472e-19 -2 (band) -4.40705472e-01 (Ry) -0.00000000e+00 (Occupations) --1.74611098e+00 -4.13533757e-18 4.85703522e-01 -4.94201126e-18 -9.76081786e-03 1.06240055e-18 2.77206952e-16 7.11522605e-04 1.61957571e-16 2.65671499e-18 -1.74611098e+00 2.68898237e-18 -4.85703522e-01 -7.21715533e-18 -9.76081786e-03 5.06512961e-19 -1.24025501e-16 -7.11522605e-04 -9.08141901e-17 4.33505600e-20 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s2_nao.txt deleted file mode 100644 index 5ccbb6839a..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/wfk3s2_nao.txt +++ /dev/null @@ -1,14 +0,0 @@ -6 (index of k points) -0.66666667 0 0 -2 (number of bands) -10 (number of orbitals) -1 (band) --7.50769326e-01 (Ry) -3.33333333e-01 (Occupations) --5.37427336e-01 8.61417023e-19 -3.71097795e-02 -6.23082852e-19 -1.53531997e-02 2.44581316e-21 1.16838265e-17 2.98003376e-04 -2.92860654e-17 8.50798608e-20 --5.37427336e-01 -9.02644351e-19 -3.71097795e-02 5.33082486e-19 1.53531997e-02 -1.02404229e-19 -5.05065573e-17 2.98003376e-04 1.04755659e-17 -9.40792559e-20 -2 (band) -4.40705472e-01 (Ry) -0.00000000e+00 (Occupations) --1.74611098e+00 2.39469645e-18 4.85703522e-01 1.09268415e-17 -9.76081786e-03 -1.48128168e-18 -3.40426592e-17 7.11522605e-04 -2.47663622e-16 3.17776521e-18 -1.74611098e+00 3.42509704e-19 -4.85703522e-01 1.00219566e-17 -9.76081786e-03 -9.76641093e-19 -1.37890471e-16 -7.11522605e-04 1.27874741e-16 -1.32051002e-18 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/INPUT b/tests/03_NAO_multik/32_NO_KP_wf/INPUT similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/INPUT rename to tests/03_NAO_multik/32_NO_KP_wf/INPUT diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/KPT b/tests/03_NAO_multik/32_NO_KP_wf/KPT similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/KPT rename to tests/03_NAO_multik/32_NO_KP_wf/KPT diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/README b/tests/03_NAO_multik/32_NO_KP_wf/README similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/README rename to tests/03_NAO_multik/32_NO_KP_wf/README diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/STRU b/tests/03_NAO_multik/32_NO_KP_wf/STRU similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/STRU rename to tests/03_NAO_multik/32_NO_KP_wf/STRU diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/result.ref b/tests/03_NAO_multik/32_NO_KP_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/result.ref rename to tests/03_NAO_multik/32_NO_KP_wf/result.ref diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk1s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk1s1_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk1s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk1s2_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk2s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk2s1_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk2s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk2s2_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk3s1_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk3s1_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/wfk3s2_nao.txt b/tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf/wfk3s2_nao.txt rename to tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/INPUT b/tests/03_NAO_multik/33_NO_KP_wf0/INPUT similarity index 91% rename from tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/INPUT rename to tests/03_NAO_multik/33_NO_KP_wf0/INPUT index 6c25a14814..a6b29618b4 100644 --- a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/INPUT +++ b/tests/03_NAO_multik/33_NO_KP_wf0/INPUT @@ -14,7 +14,7 @@ latname sc ecutwfc 25.0 basis_type lcao scf_thr 1e-10 -read_file_dir ./ +read_file_dir ../32_NO_KP_wf/ out_wfc_norm 1 out_wfc_re_im 1 diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/KPT b/tests/03_NAO_multik/33_NO_KP_wf0/KPT similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/KPT rename to tests/03_NAO_multik/33_NO_KP_wf0/KPT diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/README b/tests/03_NAO_multik/33_NO_KP_wf0/README similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/README rename to tests/03_NAO_multik/33_NO_KP_wf0/README diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/STRU b/tests/03_NAO_multik/33_NO_KP_wf0/STRU similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/STRU rename to tests/03_NAO_multik/33_NO_KP_wf0/STRU diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/result.ref b/tests/03_NAO_multik/33_NO_KP_wf0/result.ref similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_get_wf_zero_weight/result.ref rename to tests/03_NAO_multik/33_NO_KP_wf0/result.ref diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT b/tests/03_NAO_multik/34_NO_KP_pchg/INPUT new file mode 100644 index 0000000000..abd94c0d3e --- /dev/null +++ b/tests/03_NAO_multik/34_NO_KP_pchg/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../32_NO_KP_wf/ + +out_pchg 1 +#if_separate_k true + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/KPT b/tests/03_NAO_multik/34_NO_KP_pchg/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/03_NAO_multik/34_NO_KP_pchg/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/README b/tests/03_NAO_multik/34_NO_KP_pchg/README new file mode 100644 index 0000000000..443f8ac0e6 --- /dev/null +++ b/tests/03_NAO_multik/34_NO_KP_pchg/README @@ -0,0 +1 @@ +Obtain partial charge via 'calculation get_pchg' (multi-k points) diff --git a/tests/03_NAO_multik/33_NO_KP_OW/STRU b/tests/03_NAO_multik/34_NO_KP_pchg/STRU similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/STRU rename to tests/03_NAO_multik/34_NO_KP_pchg/STRU diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/result.ref b/tests/03_NAO_multik/34_NO_KP_pchg/result.ref new file mode 100644 index 0000000000..7d68210df3 --- /dev/null +++ b/tests/03_NAO_multik/34_NO_KP_pchg/result.ref @@ -0,0 +1,3 @@ +pchgi1s1.cube 0.9999969968 +pchgi1s2.cube 0.9999969968 +totaltimeref 0.13 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT b/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT new file mode 100644 index 0000000000..4b1182e307 --- /dev/null +++ b/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../32_NO_KP_wf/ + +out_pchg 1 +if_separate_k true + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/KPT b/tests/03_NAO_multik/35_NO_KP_pchg_k/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/03_NAO_multik/35_NO_KP_pchg_k/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/README b/tests/03_NAO_multik/35_NO_KP_pchg_k/README new file mode 100644 index 0000000000..4519a5f1c6 --- /dev/null +++ b/tests/03_NAO_multik/35_NO_KP_pchg_k/README @@ -0,0 +1 @@ +Obtain partial charge for each k-point via 'calculation get_pchg' diff --git a/tests/03_NAO_multik/34_NO_KP_MU/STRU b/tests/03_NAO_multik/35_NO_KP_pchg_k/STRU similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/STRU rename to tests/03_NAO_multik/35_NO_KP_pchg_k/STRU diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref b/tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref new file mode 100644 index 0000000000..7a2a2d3684 --- /dev/null +++ b/tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref @@ -0,0 +1,7 @@ +pchgi1s1k1.cube 0.9999996697 +pchgi1s1k2.cube 0.9999956604 +pchgi1s1k3.cube 0.9999956604 +pchgi1s2k1.cube 0.9999996697 +pchgi1s2k2.cube 0.9999956604 +pchgi1s2k3.cube 0.9999956604 +totaltimeref 0.25 diff --git a/tests/03_NAO_multik/34_NO_KP_MU/INPUT b/tests/03_NAO_multik/36_NO_KP_MU/INPUT similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/INPUT rename to tests/03_NAO_multik/36_NO_KP_MU/INPUT diff --git a/tests/03_NAO_multik/34_NO_KP_MU/KPT b/tests/03_NAO_multik/36_NO_KP_MU/KPT similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/KPT rename to tests/03_NAO_multik/36_NO_KP_MU/KPT diff --git a/tests/03_NAO_multik/34_NO_KP_MU/README b/tests/03_NAO_multik/36_NO_KP_MU/README similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/README rename to tests/03_NAO_multik/36_NO_KP_MU/README diff --git a/tests/03_NAO_multik/36_NO_KP_MU/STRU b/tests/03_NAO_multik/36_NO_KP_MU/STRU new file mode 100644 index 0000000000..30af97b4b4 --- /dev/null +++ b/tests/03_NAO_multik/36_NO_KP_MU/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/03_NAO_multik/34_NO_KP_MU/mulliken.txt.ref b/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/mulliken.txt.ref rename to tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref diff --git a/tests/03_NAO_multik/34_NO_KP_MU/result.ref b/tests/03_NAO_multik/36_NO_KP_MU/result.ref similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_MU/result.ref rename to tests/03_NAO_multik/36_NO_KP_MU/result.ref diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/INPUT b/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/INPUT rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/KPT b/tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/KPT rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/README b/tests/03_NAO_multik/37_NO_KP_MU_nscf/README similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/README rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/README diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/STRU b/tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/STRU rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/chg.cube b/tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/chg.cube rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/mulliken.txt.ref b/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/mulliken.txt.ref rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/result.ref b/tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/result.ref rename to tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref diff --git a/tests/03_NAO_multik/33_NO_KP_OW/INPUT b/tests/03_NAO_multik/60_NO_KP_OW/INPUT similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/INPUT rename to tests/03_NAO_multik/60_NO_KP_OW/INPUT diff --git a/tests/03_NAO_multik/33_NO_KP_OW/KPT b/tests/03_NAO_multik/60_NO_KP_OW/KPT similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/KPT rename to tests/03_NAO_multik/60_NO_KP_OW/KPT diff --git a/tests/03_NAO_multik/33_NO_KP_OW/README b/tests/03_NAO_multik/60_NO_KP_OW/README similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/README rename to tests/03_NAO_multik/60_NO_KP_OW/README diff --git a/tests/03_NAO_multik/60_NO_KP_OW/STRU b/tests/03_NAO_multik/60_NO_KP_OW/STRU new file mode 100644 index 0000000000..30af97b4b4 --- /dev/null +++ b/tests/03_NAO_multik/60_NO_KP_OW/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/03_NAO_multik/33_NO_KP_OW/result.ref b/tests/03_NAO_multik/60_NO_KP_OW/result.ref similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/result.ref rename to tests/03_NAO_multik/60_NO_KP_OW/result.ref diff --git a/tests/03_NAO_multik/33_NO_KP_OW/wfk2_nao_mod.txt.ref b/tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_OW/wfk2_nao_mod.txt.ref rename to tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref diff --git a/tests/03_NAO_multik/36_NO_KP_sol_H2/INPUT b/tests/03_NAO_multik/61_NO_KP_sol/INPUT similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_sol_H2/INPUT rename to tests/03_NAO_multik/61_NO_KP_sol/INPUT diff --git a/tests/03_NAO_multik/36_NO_KP_sol_H2/KPT b/tests/03_NAO_multik/61_NO_KP_sol/KPT similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_sol_H2/KPT rename to tests/03_NAO_multik/61_NO_KP_sol/KPT diff --git a/tests/03_NAO_multik/36_NO_KP_sol_H2/README b/tests/03_NAO_multik/61_NO_KP_sol/README similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_sol_H2/README rename to tests/03_NAO_multik/61_NO_KP_sol/README diff --git a/tests/03_NAO_multik/36_NO_KP_sol_H2/STRU b/tests/03_NAO_multik/61_NO_KP_sol/STRU similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_sol_H2/STRU rename to tests/03_NAO_multik/61_NO_KP_sol/STRU diff --git a/tests/03_NAO_multik/36_NO_KP_sol_H2/result.ref b/tests/03_NAO_multik/61_NO_KP_sol/result.ref similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_sol_H2/result.ref rename to tests/03_NAO_multik/61_NO_KP_sol/result.ref diff --git a/tests/03_NAO_multik/37_NO_KP_restart/INPUT b/tests/03_NAO_multik/62_NO_KP_restart/INPUT similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/INPUT rename to tests/03_NAO_multik/62_NO_KP_restart/INPUT diff --git a/tests/03_NAO_multik/37_NO_KP_restart/KPT b/tests/03_NAO_multik/62_NO_KP_restart/KPT similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/KPT rename to tests/03_NAO_multik/62_NO_KP_restart/KPT diff --git a/tests/03_NAO_multik/37_NO_KP_restart/README b/tests/03_NAO_multik/62_NO_KP_restart/README similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/README rename to tests/03_NAO_multik/62_NO_KP_restart/README diff --git a/tests/03_NAO_multik/37_NO_KP_restart/STRU b/tests/03_NAO_multik/62_NO_KP_restart/STRU similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/STRU rename to tests/03_NAO_multik/62_NO_KP_restart/STRU diff --git a/tests/03_NAO_multik/37_NO_KP_restart/restart/charge_0_0 b/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/restart/charge_0_0 rename to tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 diff --git a/tests/03_NAO_multik/37_NO_KP_restart/restart/charge_1_0 b/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/restart/charge_1_0 rename to tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 diff --git a/tests/03_NAO_multik/37_NO_KP_restart/restart/charge_2_0 b/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/restart/charge_2_0 rename to tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 diff --git a/tests/03_NAO_multik/37_NO_KP_restart/restart/charge_3_0 b/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/restart/charge_3_0 rename to tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 diff --git a/tests/03_NAO_multik/37_NO_KP_restart/result.ref b/tests/03_NAO_multik/62_NO_KP_restart/result.ref similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_restart/result.ref rename to tests/03_NAO_multik/62_NO_KP_restart/result.ref diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT index fdd81a988a..24e0683c81 100644 --- a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT @@ -4,17 +4,17 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 -calculation md esolver_type tddft - -#Parameter (Accuracy) +calculation md +basis_type lcao +gamma_only 0 ecutwfc 20 +nbands 5 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 md_nstep 3 estep_per_md 1 @@ -28,6 +28,7 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Paramter (MD) md_type nve md_dt 0.05 init_vel 1 diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/README b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/README new file mode 100644 index 0000000000..e199572a48 --- /dev/null +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/README @@ -0,0 +1 @@ +set different occupations in rt-TDDFT (LCAO) diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT index 5fee8bc514..b2de466abb 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT @@ -7,19 +7,17 @@ orbital_dir ../../PP_ORB nbands 10 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 ecutwfc 5 + +#Parameter (Electronic Structure) scf_nmax 50 smearing_method gaussian smearing_sigma 0.02 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -31,8 +29,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1e-3 +#Paramters (Output) +out_dipole 1 +out_wfc_lcao 1 +out_app_flag 0 + +#Parameters (MD) +md_nstep 3 +estep_per_md 1 md_type nve md_dt 0.01 init_vel 1 -out_wfc_lcao 1 -out_app_flag 0 diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/README b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/README new file mode 100644 index 0000000000..3e72b0c4a9 --- /dev/null +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/README @@ -0,0 +1 @@ +output wave functions, dipole from rt-TDDFT (LCAO) diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT index 19e4576b82..c7a118e2a4 100644 --- a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT @@ -4,19 +4,17 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 10 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 +nbands 10 ecutwfc 20 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,7 +26,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Paramter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 ocp 1 diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/README b/tests/05_rtTDDFT/03_NO_CO_TDDFT/README new file mode 100644 index 0000000000..fa6de273a2 --- /dev/null +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/README @@ -0,0 +1 @@ +rt-TDDFT for CO (two elements) diff --git a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT index 6f74978f21..e14e17b1a3 100644 --- a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT @@ -7,16 +7,14 @@ orbital_dir ../../PP_ORB nbands 10 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 ecutwfc 20 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,7 +26,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 ocp 1 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT index ab50659e0b..acf4887281 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT @@ -6,16 +6,14 @@ orbital_dir ../../PP_ORB nbands 5 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 -#Parameter (Accuracy) +#Parameter (Electronic Structure) ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -27,10 +25,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) +md_nstep 4 +estep_per_md 1 md_type nve md_dt 0.05 init_vel 1 +#Parameter (External Field) td_vext 1 td_vext_dire 1 td_stype 0 @@ -38,13 +40,13 @@ td_ttype 0 td_tstart 1 td_tend 2 -# Gauss external field +#Parameter (Gauss external field) td_gauss_freq 2.44 td_gauss_phase 0.0 td_gauss_sigma 0.5 td_gauss_t0 0 td_gauss_amp 0.1 -# print out information +#Parameter (print out information) out_current 1 out_current_k 1 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README index a90ee94200..203dc22d46 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README @@ -1 +1 @@ -Test RT-TDDFT length gauge current output for non-periodic system +Test rt-TDDFT length gauge current output for non-periodic system (output currents) diff --git a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT index 14efbef06e..0044bf39af 100644 --- a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT +++ b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT @@ -4,19 +4,17 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 -#Parameter (Accuracy) +#Parameter (Electronic Structure) ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,10 +26,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 +#Parameter (External Field) td_vext 1 td_vext_dire 2 td_stype 0 diff --git a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT index 7c26198858..d0840a04df 100644 --- a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT +++ b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT @@ -7,16 +7,14 @@ orbital_dir ../../PP_ORB nbands 5 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 #Parameter (Accuracy) ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,7 +26,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 ocp 1 diff --git a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT index b5e1fadaa2..67fceb063b 100644 --- a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT +++ b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT @@ -7,16 +7,14 @@ orbital_dir ../../PP_ORB nbands 5 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 ecutwfc 20 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,7 +26,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 diff --git a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT index 1b52e0b40f..15329700dd 100644 --- a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT +++ b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT @@ -3,19 +3,17 @@ INPUT_PARAMETERS suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 +nbands 5 ecutwfc 20 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -27,7 +25,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 7e7fc57c1f..8216ead07f 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -4,20 +4,18 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 18 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 18 -#Parameter (Accuracy) +#Parameter (Electronic Structure) ecutwfc 20 scf_nmax 30 ks_solver genelpa -basis_type lcao -# out_chg 1 -gamma_only 0 -md_nstep 3 -estep_per_md 1 +# out_chg 1 mixing_type broyden mixing_beta 0.7 @@ -29,7 +27,10 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 ocp 1 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT index 65c9130837..f34c8de7a1 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT @@ -4,36 +4,37 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 ecutwfc 100 +nbands 5 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 mixing_gg0 0.0 scf_thr 1.0e-6 -read_file_dir restart -init_wfc file - cal_stress 1 stress_thr 1e-6 cal_force 1 force_thr_ev 1e-3 +#Parameter (MD) md_type nve +md_nstep 2 +estep_per_md 1 md_dt 0.05 md_restart 1 init_vel 1 ocp 1 ocp_set 1*1 1*1 3*0 + +read_file_dir restart +init_wfc file diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT index 1b04dc588f..edf4a10824 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT @@ -4,19 +4,17 @@ suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Accuracy) -ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -28,10 +26,12 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1e-3 -td_propagator 1 - +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 ocp 1 ocp_set 1*1 1*1 3*0 +td_propagator 1 diff --git a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT index 6da597f863..50b3e21f39 100644 --- a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT +++ b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT @@ -3,19 +3,18 @@ INPUT_PARAMETERS suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 + calculation md esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -27,10 +26,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 +#Parameter (External Field) td_vext 1 td_vext_dire 1 td_stype 0 diff --git a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT index 544fad72dc..db7bc89d3a 100644 --- a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT +++ b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT @@ -3,19 +3,18 @@ INPUT_PARAMETERS suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 + calculation md esolver_type tddft - -#Parameter (Accuracy) +basis_type lcao +gamma_only 0 ecutwfc 20 +nbands 5 + +#Parameter (Electronic Structure) scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -27,10 +26,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 3 +estep_per_md 1 md_dt 0.05 init_vel 1 +#Parameter (External Field) td_vext 1 td_vext_dire 1 td_stype 0 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT index 23ba57f185..52fb355cfe 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT @@ -3,19 +3,17 @@ INPUT_PARAMETERS suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB -nbands 5 calculation md esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -ecutwfc 20 scf_nmax 50 ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -27,10 +25,14 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1.0e-3 +#Parameter (MD) md_type nve +md_nstep 4 +estep_per_md 1 md_dt 0.05 init_vel 1 +#Parameter (External Field) td_vext 1 td_vext_dire 1 td_stype 1 @@ -43,4 +45,5 @@ td_gauss_sigma 0.5 td_gauss_t0 0 td_gauss_amp 0.1 +#Parameter (Output) out_current 1 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/KPT old mode 100755 new mode 100644 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/KPT old mode 100755 new mode 100644 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/KPT old mode 100755 new mode 100644