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Searched refs:loc_print_section (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_states.F88 TYPE(section_vals_type), POINTER :: loc_print_section local
92 NULLIFY (mos, ks_rmpv, dft_control, loc_print_section, marked_states_spin, &
98 loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
100 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
127 CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, &
141 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
152 … ks_rmpv(ispin)%matrix, qs_env, loc_print_section=loc_print_section, &
161 … loc_print_section=loc_print_section, particles=particles, tag=TRIM(qs_loc_env%tag_mo), &
177 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
183 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
[all …]
H A Dmolecular_states.F92 loc_print_section, particles, tag, marked_states, ispin) argument
100 TYPE(section_vals_type), POINTER :: loc_print_section local
145 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
148 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
155 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
163 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
175 unit_report = cp_print_key_unit_nr(logger, loc_print_section, "MOLECULAR_STATES", &
311 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
337 stride=section_get_ivals(loc_print_section, &
339 CALL cp_print_key_finished_output(unit_nr, logger, loc_print_section, &
[all …]
H A Dwannier_states.F68 Hks, qs_env, loc_print_section, WannierCentres, ns, states) argument
73 TYPE(section_vals_type), POINTER :: loc_print_section local
112 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
136 unit_mat = cp_print_key_unit_nr(logger, loc_print_section, &
155 CALL cp_print_key_finished_output(unit_mat, logger, loc_print_section, &
H A Dlocalization_tb.F108 TYPE(section_vals_type), POINTER :: dft_section, loc_print_section, & local
119 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
205 CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
H A Dqs_loc_utils.F1275 TYPE(section_vals_type), POINTER :: loc_print_section local
1287 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
1309 … loc_print_section, para_env, my_do_homo, restart_found, evals=evals)
1454 TYPE(section_vals_type), POINTER :: loc_print_section local
1469 loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
1594 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1597 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1600 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1603 output_unit = cp_print_key_unit_nr(logger, loc_print_section, "PROGRAM_RUN_INFO", &
1688 … CALL cp_print_key_finished_output(output_unit, logger, loc_print_section, "PROGRAM_RUN_INFO")
H A Dqs_scf_post_gpw.F363 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
365 CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
369 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
371 print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
373 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
375 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
377 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
379 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
381 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
403 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
[all …]
H A Dqs_linres_methods.F201 TYPE(section_vals_type), POINTER :: loc_print_section, loc_section, & local
204 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
208 loc_print_section => section_vals_get_subs_vals(lr_section, "LOCALIZE%PRINT")
243 CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, myspin=ispin, &
249 CALL loc_write_restart(qs_loc_env, loc_print_section, mos, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_states.F88 TYPE(section_vals_type), POINTER :: loc_print_section local
92 NULLIFY (mos, ks_rmpv, dft_control, loc_print_section, marked_states_spin, &
98 loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
100 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
127 CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, &
141 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
152 … ks_rmpv(ispin)%matrix, qs_env, loc_print_section=loc_print_section, &
161 … loc_print_section=loc_print_section, particles=particles, tag=TRIM(qs_loc_env%tag_mo), &
177 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
183 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
[all …]
H A Dmolecular_states.F92 loc_print_section, particles, tag, marked_states, ispin) argument
100 TYPE(section_vals_type), POINTER :: loc_print_section local
145 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
148 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
155 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
163 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
175 unit_report = cp_print_key_unit_nr(logger, loc_print_section, "MOLECULAR_STATES", &
311 IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
337 stride=section_get_ivals(loc_print_section, &
339 CALL cp_print_key_finished_output(unit_nr, logger, loc_print_section, &
[all …]
H A Dwannier_states.F68 Hks, qs_env, loc_print_section, WannierCentres, ns, states) argument
73 TYPE(section_vals_type), POINTER :: loc_print_section local
112 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
136 unit_mat = cp_print_key_unit_nr(logger, loc_print_section, &
155 CALL cp_print_key_finished_output(unit_mat, logger, loc_print_section, &
H A Dlocalization_tb.F108 TYPE(section_vals_type), POINTER :: dft_section, loc_print_section, & local
119 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
205 CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
H A Dqs_loc_utils.F1247 TYPE(section_vals_type), POINTER :: loc_print_section local
1259 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
1281 … loc_print_section, para_env, my_do_homo, restart_found, evals=evals)
1426 TYPE(section_vals_type), POINTER :: loc_print_section local
1441 loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
1566 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1569 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1572 BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1575 output_unit = cp_print_key_unit_nr(logger, loc_print_section, "PROGRAM_RUN_INFO", &
1660 … CALL cp_print_key_finished_output(output_unit, logger, loc_print_section, "PROGRAM_RUN_INFO")
H A Dqs_scf_post_gpw.F361 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
363 CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
367 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
369 print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
371 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
373 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
375 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
377 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
379 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
401 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
[all …]
H A Dqs_linres_methods.F190 TYPE(section_vals_type), POINTER :: loc_print_section, loc_section, & local
193 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
197 loc_print_section => section_vals_get_subs_vals(lr_section, "LOCALIZE%PRINT")
232 CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, myspin=ispin, &
238 CALL loc_write_restart(qs_loc_env, loc_print_section, mos, &