/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_module.F | 184 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") [all …]
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H A D | qs_linres_epr_ownutils.F | 111 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, & [all …]
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H A D | qs_linres_polar_utils.F | 102 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") [all …]
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H A D | qs_linres_epr_utils.F | 106 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,&
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H A D | qs_linres_nmr_utils.F | 96 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,&
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H A D | qs_linres_current_utils.F | 177 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") [all …]
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H A D | qs_linres_epr_nablavks.F | 167 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, &
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H A D | qs_linres_issc_utils.F | 125 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,&
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H A D | qs_linres_op.F | 146 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, &
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H A D | response_solver.F | 150 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)
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H A D | qs_p_env_methods.F | 400 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, &
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H A D | qs_linres_methods.F | 202 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", &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_module.F | 184 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") [all …]
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H A D | qs_linres_epr_ownutils.F | 111 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, & [all …]
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H A D | qs_linres_polar_utils.F | 102 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") [all …]
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H A D | qs_linres_epr_utils.F | 106 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,&
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H A D | qs_linres_nmr_utils.F | 96 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,&
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H A D | qs_linres_current_utils.F | 177 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") [all …]
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H A D | qs_linres_epr_nablavks.F | 162 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, &
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H A D | qs_linres_issc_utils.F | 125 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,&
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H A D | qs_linres_op.F | 146 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, &
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H A D | qs_p_env_methods.F | 385 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, &
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H A D | qs_linres_methods.F | 191 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", &
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