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Searched refs:hfx_section (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_types.F617 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
987 CALL hfx_print_info(actual_x_data, hfx_section, irep)
1041 ri_data%hfx_section => hfx_section
2512 SUBROUTINE hfx_print_std_info(x_data, hfx_section) argument
2522 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2562 SUBROUTINE hfx_print_ri_info(ri_data, hfx_section) argument
2576 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2669 SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep) argument
2681 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2749 CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
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H A Drpa_axk.F491 SUBROUTINE hfx_create_subgroup(qs_env, para_env_sub, hfx_section, x_data, n_rep_hf) argument
494 TYPE(section_vals_type), POINTER :: hfx_section local
526 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
528 CALL section_vals_get(hfx_section, explicit=do_hfx, n_repetition=n_rep_hf)
533 CALL hfx_create(x_data, para_env_sub, hfx_section, atomic_kind_set, &
H A Dqs_tddfpt2_methods.F441 TYPE(section_vals_type), POINTER :: hfx_section, input, tddfpt_section local
470 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
472 CALL section_vals_get(hfx_section, explicit=do_hfx)
474 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)
H A Dhfx_admm_utils.F607 SUBROUTINE pw_hfx(qs_env, energy, hfx_section, poisson_env, auxbas_pw_pool, irep) argument
610 TYPE(section_vals_type), POINTER :: hfx_section local
639 CALL section_vals_val_get(hfx_section, "PW_HFX", l_val=do_pw_hfx, i_rep_section=irep)
642 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=fraction)
643 CALL section_vals_val_get(hfx_section, "PW_HFX_BLOCKSIZE", i_val=blocksize)
747 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
757 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dresponse_solver.F349 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_section, xc_section local
764 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
765 CALL section_vals_get(hfx_section, explicit=do_hfx)
767 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
769 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
799 CALL integrate_four_center(qs_env, x_data, mhz, eh1, mpz, hfx_section, &
843 CALL derivatives_four_center(qs_env, matrix_p, matrix_pz, hfx_section, para_env, &
H A Dqs_environment.F278 hfx_section, kpoint_section, & local
398 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
399 CALL section_vals_get(hfx_section, explicit=do_hfx)
403 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
415 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
416 CALL section_vals_get(hfx_section, explicit=do_exx)
424 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, hfx_section, atomic_kind_set, &
H A Dhfx_energy_potential.F134 … SUBROUTINE integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, & argument
143 TYPE(section_vals_type), POINTER :: hfx_section local
270 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
277 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
1739 do_print_load_balance_info = BTEST(cp_print_key_should_output(logger%iter_info, hfx_section, &
1746 iw = cp_print_key_unit_nr(logger, hfx_section, "LOAD_BALANCE%PRINT/LOAD_BALANCE_INFO", &
1754 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2012 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2062 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dhfx_derivatives.F113 SUBROUTINE derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, & argument
119 TYPE(section_vals_type), POINTER :: hfx_section local
1517 do_print_load_balance_info = BTEST(cp_print_key_should_output(logger%iter_info, hfx_section, &
1524 iw = cp_print_key_unit_nr(logger, hfx_section, "LOAD_BALANCE%PRINT/LOAD_BALANCE_INFO", &
1532 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
1597 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
1622 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dqs_linres_methods.F1524 TYPE(section_vals_type), POINTER :: hfx_section, input local
1540 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
1541 CALL section_vals_get(hfx_section, explicit=do_hfx)
1601 CALL hfx_matrix(work, rho1_ao, qs_env, hfx_section)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_types.F461 SUBROUTINE hfx_create(x_data, para_env, hfx_section, natom, atomic_kind_set, qs_kind_set, & argument
465 TYPE(section_vals_type), POINTER :: hfx_section local
490 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
500 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=real_val, i_rep_section=irep)
510 hf_sub_section => section_vals_get_subs_vals(hfx_section, "MEMORY", i_rep_section=irep)
515 … hf_sub_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
841 CALL hfx_print_info(actual_x_data, hfx_section, irep)
1830 SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep) argument
1832 TYPE(section_vals_type), POINTER :: hfx_section local
1842 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
[all …]
H A Drpa_axk.F491 SUBROUTINE hfx_create_subgroup(qs_env, para_env_sub, hfx_section, x_data, n_rep_hf) argument
494 TYPE(section_vals_type), POINTER :: hfx_section local
526 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
528 CALL section_vals_get(hfx_section, explicit=do_hfx, n_repetition=n_rep_hf)
534 CALL hfx_create(x_data, para_env_sub, hfx_section, natom, atomic_kind_set, &
H A Dhfx_admm_utils.F431 SUBROUTINE pw_hfx(qs_env, energy, hfx_section, poisson_env, auxbas_pw_pool, irep) argument
434 TYPE(section_vals_type), POINTER :: hfx_section local
463 CALL section_vals_val_get(hfx_section, "PW_HFX", l_val=do_pw_hfx, i_rep_section=irep)
466 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=fraction)
467 CALL section_vals_val_get(hfx_section, "PW_HFX_BLOCKSIZE", i_val=blocksize)
571 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
581 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dqs_environment.F269 hfx_section, kpoint_section, & local
389 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
390 CALL section_vals_get(hfx_section, explicit=do_hfx)
395 CALL hfx_create(qs_env%x_data, para_env, hfx_section, natom, atomic_kind_set, &
406 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
407 CALL section_vals_get(hfx_section, explicit=do_exx)
416 … CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, hfx_section, natom, atomic_kind_set, &
H A Dhfx_energy_potential.F134 … SUBROUTINE integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, & argument
143 TYPE(section_vals_type), POINTER :: hfx_section local
270 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
277 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
1739 do_print_load_balance_info = BTEST(cp_print_key_should_output(logger%iter_info, hfx_section, &
1746 iw = cp_print_key_unit_nr(logger, hfx_section, "LOAD_BALANCE%PRINT/LOAD_BALANCE_INFO", &
1754 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2012 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2062 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dhfx_derivatives.F111 SUBROUTINE derivatives_four_center(qs_env, rho_ao, hfx_section, para_env, & argument
116 TYPE(section_vals_type), POINTER :: hfx_section local
1503 do_print_load_balance_info = BTEST(cp_print_key_should_output(logger%iter_info, hfx_section, &
1510 iw = cp_print_key_unit_nr(logger, hfx_section, "LOAD_BALANCE%PRINT/LOAD_BALANCE_INFO", &
1518 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
1583 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
1608 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
H A Dqs_tddfpt2_methods.F327 TYPE(section_vals_type), POINTER :: hfx_section, input, & local
368 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
370 CALL section_vals_get(hfx_section, explicit=do_hfx)
372 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=C_hf)