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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_csr_write.F73 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 …]
H A Dec_environment.F64 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 …]
H A Dcp_control_utils.F86 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 …]
H A Dqs_dos.F58 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 …]
H A Dqs_mo_io.F115 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 …]
H A Dqs_scf_post_gpw.F361 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)
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H A Dpao_io.F580 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 …]
H A Dqs_tddfpt_module.F76 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, &
H A Dmscfg_methods.F164 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)
H A Dkpoint_io.F73 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.)
H A Drel_control_types.F153 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")
H A Doptbas_fenv_manipulation.F103 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, &
H A Dqs_scf_output.F160 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 …]
H A Dqs_energy_window.F117 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_control_utils.F86 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 …]
H A Dqs_mo_io.F115 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 …]
H A Dqs_scf_post_gpw.F359 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 …]
H A Dpao_io.F580 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 …]
H A Dqs_tddfpt_module.F76 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, &
H A Dkpoint_io.F73 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.)
H A Dmscfg_methods.F164 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)
H A Drel_control_types.F153 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")
H A Doptbas_fenv_manipulation.F103 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, &
H A Dqs_scf_output.F160 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 …]
H A Dqs_energy_window.F117 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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