/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hfx_types.F | 617 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) [all …]
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H A D | rpa_axk.F | 491 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, &
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H A D | qs_tddfpt2_methods.F | 441 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)
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H A D | hfx_admm_utils.F | 607 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, &
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H A D | response_solver.F | 349 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, &
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H A D | qs_environment.F | 278 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, &
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H A D | hfx_energy_potential.F | 134 … 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, &
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H A D | hfx_derivatives.F | 113 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, &
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H A D | qs_linres_methods.F | 1524 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hfx_types.F | 461 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 …]
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H A D | rpa_axk.F | 491 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, &
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H A D | hfx_admm_utils.F | 431 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, &
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H A D | qs_environment.F | 269 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, &
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H A D | hfx_energy_potential.F | 134 … 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, &
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H A D | hfx_derivatives.F | 111 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, &
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H A D | qs_tddfpt2_methods.F | 327 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)
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