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Searched refs:lr_section (Results 1 – 23 of 23) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_module.F184 CALL section_vals_get(lr_section, explicit=lr_calculation)
187 CALL linres_init(lr_section, p_env, qs_env)
197 prop_section => section_vals_get_subs_vals(lr_section, "NMR")
199 prop_section => section_vals_get_subs_vals(lr_section, "EPR")
208 prop_section => section_vals_get_subs_vals(lr_section, "SPINSPIN")
216 prop_section => section_vals_get_subs_vals(lr_section, "POLAR")
232 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
252 SUBROUTINE linres_init(lr_section, p_env, qs_env) argument
254 TYPE(section_vals_type), POINTER :: lr_section local
286 loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
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H A Dqs_linres_epr_ownutils.F111 TYPE(section_vals_type), POINTER :: lr_section local
113 NULLIFY (logger, lr_section)
134 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
137 IF (BTEST(cp_print_key_should_output(logger%iter_info, lr_section, &
209 CALL cp_print_key_finished_output(unit_nr, logger, lr_section,&
238 TYPE(section_vals_type), POINTER :: lr_section local
268 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
381 interp_section => section_vals_get_subs_vals(lr_section, &
537 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
605 g_section => section_vals_get_subs_vals(lr_section, &
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H A Dqs_linres_polar_utils.F102 TYPE(section_vals_type), POINTER :: lr_section, polar_section local
112 NULLIFY (lr_section, polar_section)
115 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
117 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
185 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
396 TYPE(section_vals_type), POINTER :: lr_section, polar_section local
400 NULLIFY (dft_control, linres_control, lr_section, polar_section)
405 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
409 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
452 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "psi1_dBerry")
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H A Dqs_linres_epr_utils.F106 TYPE(section_vals_type), POINTER :: lr_section local
121 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
123 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
225 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_nmr_utils.F96 TYPE(section_vals_type), POINTER :: lr_section, nmr_section local
111 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
113 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
294 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_current_utils.F177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, &
184 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
188 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
293 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_p")
296 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_rxp")
341 CALL linres_write_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_p")
373 CALL linres_write_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_rxp")
570 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
626 TYPE(section_vals_type), POINTER :: current_section, lr_section local
682 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
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H A Dqs_linres_epr_nablavks.F167 TYPE(section_vals_type), POINTER :: g_section, input, lr_section, xc_section local
182 NULLIFY (lr_section)
210 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
213 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
220 g_section => section_vals_get_subs_vals(lr_section, &
965 IF (BTEST(cp_print_key_should_output(logger%iter_info, lr_section, &
978 unit_nr = cp_print_key_unit_nr(logger, lr_section, "EPR%PRINT%NABLAVKS_CUBES", &
984 stride=section_get_ivals(lr_section, &
987 CALL cp_print_key_finished_output(unit_nr, logger, lr_section, &
994 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
H A Dqs_linres_issc_utils.F125 TYPE(section_vals_type), POINTER :: issc_section, lr_section local
129 NULLIFY (dft_control, linres_control, lr_section, issc_section)
134 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
138 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
435 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
804 TYPE(section_vals_type), POINTER :: issc_section, lr_section local
817 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
819 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
1029 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_op.F146 TYPE(section_vals_type), POINTER :: lr_section local
151 logger, particle_set, lr_section, fm_work1, &
157 lr_section => section_vals_get_subs_vals(qs_env%input, &
160 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
333 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
462 TYPE(section_vals_type), POINTER :: lr_section local
470 lr_section => section_vals_get_subs_vals(qs_env%input, &
473 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
623 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
H A Dresponse_solver.F150 SUBROUTINE response_equation(qs_env, p_env, cpmos, lr_section) argument
154 TYPE(section_vals_type), OPTIONAL, POINTER :: lr_section local
188 IF (PRESENT(lr_section)) THEN
189 CALL section_vals_val_get(lr_section, "RESTART", l_val=linres_control%linres_restart)
190 CALL section_vals_val_get(lr_section, "MAX_ITER", i_val=linres_control%max_iter)
191 CALL section_vals_val_get(lr_section, "EPS", r_val=linres_control%eps)
192 CALL section_vals_val_get(lr_section, "EPS_FILTER", r_val=linres_control%eps_filter)
193 CALL section_vals_val_get(lr_section, "RESTART_EVERY", i_val=linres_control%restart_every)
194 … CALL section_vals_val_get(lr_section, "PRECONDITIONER", i_val=linres_control%preconditioner_type)
195 CALL section_vals_val_get(lr_section, "ENERGY_GAP", r_val=linres_control%energy_gap)
H A Dqs_p_env_methods.F400 TYPE(section_vals_type), POINTER :: input, lr_section local
405 logger, input, lr_section, energy, matrix_ks, dft_control, rho_ao)
441 lr_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES")
521 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
524 CALL section_vals_get(lr_section, explicit=was_present)
530 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
H A Dqs_linres_methods.F202 lr_section local
204 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
206 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
207 loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
208 loc_print_section => section_vals_get_subs_vals(lr_section, "LOCALIZE%PRINT")
209 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_module.F184 CALL section_vals_get(lr_section, explicit=lr_calculation)
187 CALL linres_init(lr_section, p_env, qs_env)
197 prop_section => section_vals_get_subs_vals(lr_section, "NMR")
199 prop_section => section_vals_get_subs_vals(lr_section, "EPR")
208 prop_section => section_vals_get_subs_vals(lr_section, "SPINSPIN")
216 prop_section => section_vals_get_subs_vals(lr_section, "POLAR")
232 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
252 SUBROUTINE linres_init(lr_section, p_env, qs_env) argument
254 TYPE(section_vals_type), POINTER :: lr_section local
286 loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
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H A Dqs_linres_epr_ownutils.F111 TYPE(section_vals_type), POINTER :: lr_section local
113 NULLIFY (logger, lr_section)
134 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
137 IF (BTEST(cp_print_key_should_output(logger%iter_info, lr_section, &
209 CALL cp_print_key_finished_output(unit_nr, logger, lr_section,&
238 TYPE(section_vals_type), POINTER :: lr_section local
268 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
381 interp_section => section_vals_get_subs_vals(lr_section, &
537 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
605 g_section => section_vals_get_subs_vals(lr_section, &
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H A Dqs_linres_polar_utils.F102 TYPE(section_vals_type), POINTER :: lr_section, polar_section local
112 NULLIFY (lr_section, polar_section)
115 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
117 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
185 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
396 TYPE(section_vals_type), POINTER :: lr_section, polar_section local
400 NULLIFY (dft_control, linres_control, lr_section, polar_section)
405 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
409 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
452 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "psi1_dBerry")
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H A Dqs_linres_epr_utils.F106 TYPE(section_vals_type), POINTER :: lr_section local
121 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
123 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
225 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_nmr_utils.F96 TYPE(section_vals_type), POINTER :: lr_section, nmr_section local
111 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
113 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
294 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_current_utils.F177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, &
184 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
188 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
293 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_p")
296 CALL linres_read_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_rxp")
341 CALL linres_write_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_p")
373 CALL linres_write_restart(qs_env, lr_section, psi1_ptr, idir, "nmr_rxp")
570 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
626 TYPE(section_vals_type), POINTER :: current_section, lr_section local
682 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
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H A Dqs_linres_epr_nablavks.F162 TYPE(section_vals_type), POINTER :: g_section, input, lr_section, xc_section local
177 NULLIFY (lr_section)
204 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
207 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
214 g_section => section_vals_get_subs_vals(lr_section, &
957 IF (BTEST(cp_print_key_should_output(logger%iter_info, lr_section, &
970 unit_nr = cp_print_key_unit_nr(logger, lr_section, "EPR%PRINT%NABLAVKS_CUBES", &
976 stride=section_get_ivals(lr_section, &
979 CALL cp_print_key_finished_output(unit_nr, logger, lr_section, &
986 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
H A Dqs_linres_issc_utils.F125 TYPE(section_vals_type), POINTER :: issc_section, lr_section local
129 NULLIFY (dft_control, linres_control, lr_section, issc_section)
134 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
138 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
435 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
804 TYPE(section_vals_type), POINTER :: issc_section, lr_section local
817 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
819 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
1029 CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
H A Dqs_linres_op.F146 TYPE(section_vals_type), POINTER :: lr_section local
151 logger, particle_set, lr_section, fm_work1, &
157 lr_section => section_vals_get_subs_vals(qs_env%input, &
160 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
333 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
462 TYPE(section_vals_type), POINTER :: lr_section local
470 lr_section => section_vals_get_subs_vals(qs_env%input, &
473 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
623 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
H A Dqs_p_env_methods.F385 TYPE(section_vals_type), POINTER :: input, lr_section local
390 logger, input, lr_section, energy, matrix_ks, dft_control, rho_ao)
426 lr_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES")
506 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
509 CALL section_vals_get(lr_section, explicit=was_present)
515 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
H A Dqs_linres_methods.F191 lr_section local
193 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
195 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
196 loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
197 loc_print_section => section_vals_get_subs_vals(lr_section, "LOCALIZE%PRINT")
198 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &