/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_csr_write.F | 73 TYPE(section_vals_type), POINTER :: dft_section local 77 NULLIFY (dft_section) 82 dft_section => section_vals_get_subs_vals(input, "DFT") 95 CALL write_matrix_csr(dft_section, matrix_to_print=matrix_ks, & 125 TYPE(section_vals_type), POINTER :: dft_section local 129 NULLIFY (dft_section) 134 dft_section => section_vals_get_subs_vals(input, "DFT") 147 CALL write_matrix_csr(dft_section, matrix_to_print=matrix_s, & 167 TYPE(section_vals_type), INTENT(IN), POINTER :: dft_section local 206 CALL section_vals_val_get(dft_section, subs_string//"%BINARY", l_val=bin) [all …]
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H A D | ec_environment.F | 64 SUBROUTINE ec_env_create(qs_env, ec_env, dft_section) argument 67 TYPE(section_vals_type), POINTER :: dft_section local 73 CALL init_ec_env(qs_env, ec_env, dft_section) 86 SUBROUTINE init_ec_env(qs_env, ec_env, dft_section) argument 89 TYPE(section_vals_type), OPTIONAL, POINTER :: dft_section local 125 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%ALGORITHM", & 131 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%EPS_DEFAULT", & 133 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%HARRIS_BASIS", & 135 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%MAO", & 137 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%MAO_MAX_ITER", & [all …]
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H A D | cp_control_utils.F | 86 SUBROUTINE read_dft_control(dft_control, dft_section) argument 123 xc_section => section_vals_get_subs_vals(dft_section, "XC") 157 scf_section => section_vals_get_subs_vals(dft_section, "SCF") 517 SUBROUTINE read_mgrid_section(qs_control, dft_section) argument 1155 SUBROUTINE read_tddfpt_control(t_control, dft_section) argument 1339 SUBROUTINE write_dft_control(dft_control, dft_section) argument 1367 output_unit = cp_print_key_unit_nr(logger, dft_section, & 1540 SUBROUTINE write_xtb_control(xtb_control, dft_section) argument 1554 output_unit = cp_print_key_unit_nr(logger, dft_section, & 1602 SUBROUTINE write_qs_control(qs_control, dft_section) argument [all …]
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H A D | qs_dos.F | 58 SUBROUTINE calculate_dos(mos, qs_env, dft_section) argument 62 TYPE(section_vals_type), POINTER :: dft_section local 92 CALL section_vals_val_get(dft_section, "PRINT%DOS%DELTA_E", r_val=de) 93 CALL section_vals_val_get(dft_section, "PRINT%PDOS%APPEND", l_val=append) 155 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%DOS", & 181 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%DOS") 198 SUBROUTINE calculate_dos_kp(kpoints, qs_env, dft_section) argument 202 TYPE(section_vals_type), POINTER :: dft_section local 234 CALL section_vals_val_get(dft_section, "PRINT%DOS%DELTA_E", r_val=de) 300 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%DOS", & [all …]
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H A D | qs_mo_io.F | 115 TYPE(section_vals_type), POINTER :: dft_section local 175 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix) argument 178 TYPE(section_vals_type), POINTER :: dft_section local 244 TYPE(section_vals_type), POINTER :: dft_section local 509 TYPE(section_vals_type), POINTER :: dft_section local 536 CALL wfn_restart_file_name(file_name, exist, dft_section, logger) 570 particle_set, 4, dft_section) 599 TYPE(section_vals_type), POINTER :: dft_section local 645 particle_set, 4, dft_section) 997 TYPE(section_vals_type), POINTER :: dft_section local [all …]
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H A D | qs_scf_post_gpw.F | 361 dft_section => section_vals_get_subs_vals(input, "DFT") 1233 q_max = section_get_rval(section_vals=dft_section, & 1656 dft_section => section_vals_get_subs_vals(input, "DFT") 1667 dft_section, last=.TRUE.) 1702 CALL calculate_dos(mos, qs_env, dft_section) 1884 dft_section => section_vals_get_subs_vals(input, "DFT") 1933 CALL section_vals_val_get(dft_section, & 2907 NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles) 2909 dft_section => section_vals_get_subs_vals(input, "DFT") 3113 NULLIFY (dft_section) [all …]
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H A D | pao_io.F | 580 TYPE(section_vals_type), POINTER :: dft_section, input local 584 NULLIFY (dft_section) 590 dft_section => section_vals_get_subs_vals(input, "DFT") 600 CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%BINARY", l_val=bin) 620 unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%KS_CSR_WRITE", & 656 TYPE(section_vals_type), POINTER :: dft_section, input local 660 NULLIFY (dft_section) 666 dft_section => section_vals_get_subs_vals(input, "DFT") 667 do_s_csr_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, & 676 CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%BINARY", l_val=bin) [all …]
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H A D | qs_tddfpt_module.F | 76 TYPE(section_vals_type), POINTER :: dft_section, input local 83 dft_section => section_vals_get_subs_vals(input, "DFT") 85 IF (section_get_ival(dft_section, "EXCITATIONS") /= tddfpt_excitations) RETURN 90 IF (section_get_ival(dft_section, "TDDFPT%OE_CORR") /= oe_none) THEN 96 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", & 99 CALL cp_print_key_finished_output(iw, logger, dft_section, &
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H A D | mscfg_methods.F | 164 TYPE(section_vals_type), POINTER :: dft_section, force_env_section, & local 178 dft_section => section_vals_get_subs_vals(force_env_section, "DFT") 183 CALL section_vals_val_get(dft_section, "CHARGE", i_val=global_charge) 184 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=global_multpl) 185 qs_section => section_vals_get_subs_vals(dft_section, "QS") 198 scf_section => section_vals_get_subs_vals(dft_section, "SCF") 252 CALL section_vals_val_set(dft_section, "CHARGE", i_val=charge_of_frag(ifrag)) 253 CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=multip_of_frag(ifrag)) 351 CALL section_vals_val_set(dft_section, "CHARGE", i_val=global_charge) 352 CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=global_multpl)
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H A D | kpoint_io.F | 73 SUBROUTINE write_kpoints_restart(denmat, kpoints, scf_env, dft_section, & argument 79 TYPE(section_vals_type), POINTER :: dft_section local 99 dft_section, keys(1)), cp_p_file) .OR. & 101 dft_section, keys(2)), cp_p_file)) THEN 106 dft_section, keys(ikey)), cp_p_file)) THEN 108 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), & 137 CALL cp_print_key_finished_output(ires, logger, dft_section, TRIM(keys(ikey))) 298 para_env, id_nr, dft_section, natom_mismatch) argument 306 TYPE(section_vals_type), POINTER :: dft_section local 327 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.TRUE.)
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H A D | rel_control_types.F | 153 SUBROUTINE rel_c_read_parameters(rel_control, dft_section) argument 156 TYPE(section_vals_type), POINTER :: dft_section local 165 CPASSERT(ASSOCIATED(dft_section)) 167 rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")
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H A D | optbas_fenv_manipulation.F | 103 TYPE(section_vals_type), POINTER :: admm_section, dft_section, & local 108 dft_section => section_vals_get_subs_vals(feval_section, "DFT") 109 admm_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD") 115 CALL section_vals_val_set(dft_section, "SCF%PRINT%TOTAL_DENSITIES%_SECTION_PARAMETERS_", & 117 CALL section_vals_val_set(dft_section, "SCF%PRINT%DETAILED_ENERGY%_SECTION_PARAMETERS_", & 125 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", n_rep_val=nbasis) 126 CALL section_vals_val_set(dft_section, "BASIS_SET_FILE_NAME", i_rep_val=nbasis + 1, & 193 TYPE(section_vals_type), POINTER :: dft_section local 206 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT") 219 id_nr=0, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
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H A D | qs_scf_output.F | 160 SUBROUTINE qs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section) argument 165 TYPE(section_vals_type), POINTER :: dft_section local 172 dft_section, spin="ALPHA", last=.FALSE.) 174 dft_section, spin="BETA", last=.FALSE.) 177 dft_section, last=.FALSE.) 529 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section local 537 dft_section => section_vals_get_subs_vals(input, "DFT") 538 scf_section => section_vals_get_subs_vals(dft_section, "SCF") 547 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", & 555 CALL cp_print_key_finished_output(iw, logger, dft_section, & [all …]
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H A D | qs_energy_window.F | 117 TYPE(section_vals_type), POINTER :: dft_section, input, ls_scf_section local 132 dft_section => section_vals_get_subs_vals(input, "DFT") 134 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%N_WINDOWS", i_val=nwindows) 135 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%PRINT_CUBES", l_val=print_cube) 136 …CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RESTRICT_RANGE", l_val=restrict_range) 137 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RANGE", r_val=energy_range) 140 stride = section_get_ivals(dft_section, "PRINT%ENERGY_WINDOWS%STRIDE") 141 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%EPS_FILTER", r_val=filter_eps) 288 print_unit = cp_print_key_unit_nr(logger, dft_section, "PRINT%ENERGY_WINDOWS", & 293 CALL cp_print_key_finished_output(print_unit, logger, dft_section, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_control_utils.F | 86 SUBROUTINE read_dft_control(dft_control, dft_section) argument 123 xc_section => section_vals_get_subs_vals(dft_section, "XC") 497 SUBROUTINE read_mgrid_section(qs_control, dft_section) argument 1136 SUBROUTINE read_tddfpt_control(t_control, dft_section) argument 1303 SUBROUTINE write_dft_control(dft_control, dft_section) argument 1331 output_unit = cp_print_key_unit_nr(logger, dft_section, & 1504 SUBROUTINE write_xtb_control(xtb_control, dft_section) argument 1518 output_unit = cp_print_key_unit_nr(logger, dft_section, & 1566 SUBROUTINE write_qs_control(qs_control, dft_section) argument 1592 output_unit = cp_print_key_unit_nr(logger, dft_section, & [all …]
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H A D | qs_mo_io.F | 115 TYPE(section_vals_type), POINTER :: dft_section local 175 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix) argument 178 TYPE(section_vals_type), POINTER :: dft_section local 244 TYPE(section_vals_type), POINTER :: dft_section local 509 TYPE(section_vals_type), POINTER :: dft_section local 536 CALL wfn_restart_file_name(file_name, exist, dft_section, logger) 570 particle_set, 4, dft_section) 599 TYPE(section_vals_type), POINTER :: dft_section local 645 particle_set, 4, dft_section) 997 TYPE(section_vals_type), POINTER :: dft_section local [all …]
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H A D | qs_scf_post_gpw.F | 359 dft_section => section_vals_get_subs_vals(input, "DFT") 1189 q_max = section_get_rval(section_vals=dft_section, & 1612 dft_section => section_vals_get_subs_vals(input, "DFT") 1623 dft_section, last=.TRUE.) 1828 dft_section => section_vals_get_subs_vals(input, "DFT") 1877 CALL section_vals_val_get(dft_section, & 2853 dft_section => section_vals_get_subs_vals(input, "DFT") 3051 NULLIFY (dft_section) 3056 dft_section => section_vals_get_subs_vals(input, "DFT") 3128 NULLIFY (dft_section) [all …]
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H A D | pao_io.F | 580 TYPE(section_vals_type), POINTER :: dft_section, input local 584 NULLIFY (dft_section) 590 dft_section => section_vals_get_subs_vals(input, "DFT") 600 CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%BINARY", l_val=bin) 620 unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%KS_CSR_WRITE", & 656 TYPE(section_vals_type), POINTER :: dft_section, input local 660 NULLIFY (dft_section) 666 dft_section => section_vals_get_subs_vals(input, "DFT") 667 do_s_csr_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, & 676 CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%BINARY", l_val=bin) [all …]
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H A D | qs_tddfpt_module.F | 76 TYPE(section_vals_type), POINTER :: dft_section, input local 83 dft_section => section_vals_get_subs_vals(input, "DFT") 85 IF (section_get_ival(dft_section, "EXCITATIONS") /= tddfpt_excitations) RETURN 90 IF (section_get_ival(dft_section, "TDDFPT%OE_CORR") /= oe_none) THEN 96 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", & 99 CALL cp_print_key_finished_output(iw, logger, dft_section, &
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H A D | kpoint_io.F | 73 SUBROUTINE write_kpoints_restart(denmat, kpoints, scf_env, dft_section, & argument 79 TYPE(section_vals_type), POINTER :: dft_section local 99 dft_section, keys(1)), cp_p_file) .OR. & 101 dft_section, keys(2)), cp_p_file)) THEN 106 dft_section, keys(ikey)), cp_p_file)) THEN 108 ires = cp_print_key_unit_nr(logger, dft_section, keys(ikey), & 137 CALL cp_print_key_finished_output(ires, logger, dft_section, TRIM(keys(ikey))) 298 para_env, id_nr, dft_section, natom_mismatch) argument 306 TYPE(section_vals_type), POINTER :: dft_section local 327 CALL wfn_restart_file_name(file_name, exist, dft_section, logger, kp=.TRUE.)
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H A D | mscfg_methods.F | 164 TYPE(section_vals_type), POINTER :: dft_section, force_env_section, & local 178 dft_section => section_vals_get_subs_vals(force_env_section, "DFT") 183 CALL section_vals_val_get(dft_section, "CHARGE", i_val=global_charge) 184 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=global_multpl) 185 qs_section => section_vals_get_subs_vals(dft_section, "QS") 198 scf_section => section_vals_get_subs_vals(dft_section, "SCF") 252 CALL section_vals_val_set(dft_section, "CHARGE", i_val=charge_of_frag(ifrag)) 253 CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=multip_of_frag(ifrag)) 351 CALL section_vals_val_set(dft_section, "CHARGE", i_val=global_charge) 352 CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=global_multpl)
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H A D | rel_control_types.F | 153 SUBROUTINE rel_c_read_parameters(rel_control, dft_section) argument 156 TYPE(section_vals_type), POINTER :: dft_section local 165 CPASSERT(ASSOCIATED(dft_section)) 167 rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")
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H A D | optbas_fenv_manipulation.F | 103 TYPE(section_vals_type), POINTER :: admm_section, dft_section, & local 108 dft_section => section_vals_get_subs_vals(feval_section, "DFT") 109 admm_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD") 115 CALL section_vals_val_set(dft_section, "SCF%PRINT%TOTAL_DENSITIES%_SECTION_PARAMETERS_", & 117 CALL section_vals_val_set(dft_section, "SCF%PRINT%DETAILED_ENERGY%_SECTION_PARAMETERS_", & 125 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", n_rep_val=nbasis) 126 CALL section_vals_val_set(dft_section, "BASIS_SET_FILE_NAME", i_rep_val=nbasis + 1, & 193 TYPE(section_vals_type), POINTER :: dft_section local 206 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT") 219 id_nr=0, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
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H A D | qs_scf_output.F | 160 SUBROUTINE qs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section) argument 165 TYPE(section_vals_type), POINTER :: dft_section local 172 dft_section, spin="ALPHA", last=.FALSE.) 174 dft_section, spin="BETA", last=.FALSE.) 177 dft_section, last=.FALSE.) 518 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section local 526 dft_section => section_vals_get_subs_vals(input, "DFT") 527 scf_section => section_vals_get_subs_vals(dft_section, "SCF") 536 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", & 544 CALL cp_print_key_finished_output(iw, logger, dft_section, & [all …]
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H A D | qs_energy_window.F | 117 TYPE(section_vals_type), POINTER :: dft_section, input, ls_scf_section local 132 dft_section => section_vals_get_subs_vals(input, "DFT") 134 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%N_WINDOWS", i_val=nwindows) 135 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%PRINT_CUBES", l_val=print_cube) 136 …CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RESTRICT_RANGE", l_val=restrict_range) 137 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%RANGE", r_val=energy_range) 140 stride = section_get_ivals(dft_section, "PRINT%ENERGY_WINDOWS%STRIDE") 141 CALL section_vals_val_get(dft_section, "PRINT%ENERGY_WINDOWS%EPS_FILTER", r_val=filter_eps) 288 print_unit = cp_print_key_unit_nr(logger, dft_section, "PRINT%ENERGY_WINDOWS", & 293 CALL cp_print_key_finished_output(print_unit, logger, dft_section, &
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