d5/d77/bse__input_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief Reads the &BSE input section into the BSE environment; called by read_mp2_section with

!>        the section under RI_RPA%GW, by any other GW path with its own section, and again by

!>        prepare_bse_env before every BSE run

!> \par History

!>      09.2026 moved out of read_mp2_section [Maximilian Graml]

! **************************************************************************************************

MODULE bse_input

   USE bse_types,                       ONLY: bse_env_type

   USE cp_output_handling,              ONLY: debug_print_level

   USE input_section_types,             ONLY: section_vals_type,&

                                              section_vals_val_get

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bse_input'


   PUBLIC :: read_bse_section


CONTAINS


! **************************************************************************************************

!> \brief Reads every keyword of the &BSE section into the settings of the BSE environment

!> \param bse_section the &BSE section of the calling GW path

!> \param bse_env receives every keyword and keeps the section pointer for the NTO print keys

! **************************************************************************************************


   SUBROUTINE read_bse_section(bse_section, bse_env)

      TYPE(section_vals_type), POINTER                   :: bse_section

      TYPE(bse_env_type), INTENT(INOUT)                  :: bse_env


      INTEGER                                            :: print_level_nto_analysis


      bse_env%bse_section => bse_section

      CALL section_vals_val_get(bse_section, "_SECTION_PARAMETERS_", &

                                l_val=bse_env%do_bse)

      CALL section_vals_val_get(bse_section, "SPIN_CONFIG", &

                                i_val=bse_env%bse_spin_config)

      CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_OCC", &

                                r_val=bse_env%bse_cutoff_occ)

      CALL section_vals_val_get(bse_section, "ENERGY_CUTOFF_EMPTY", &

                                r_val=bse_env%bse_cutoff_empty)

      CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC", &

                                i_val=bse_env%num_print_exc)

      CALL section_vals_val_get(bse_section, "NUM_PRINT_EXC_DESCR", &

                                i_val=bse_env%num_print_exc_descr)

      CALL section_vals_val_get(bse_section, "PRINT_DIRECTIONAL_EXC_DESCR", &

                                l_val=bse_env%print_directional_exc_descr)

      CALL section_vals_val_get(bse_section, "PRINT_DIRECTIONAL_CROSSCORRELATION", &

                                l_val=bse_env%print_directional_crosscorrelation)

      CALL section_vals_val_get(bse_section, "EPS_X", &

                                r_val=bse_env%eps_x)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_EXC_EN", &

                                i_val=bse_env%num_exc_en)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_BUFFER_STATES", &

                                i_val=bse_env%num_buffer_states)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%BLOCK_SIZE", &

                                i_val=bse_env%block_size)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%NUM_GUESS_TRANSITIONS", &

                                i_val=bse_env%num_guess_transitions)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%MAX_SUBSPACE_FACTOR", &

                                i_val=bse_env%max_subspace_factor)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%MATVEC_BLOCK_COLUMNS", &

                                i_val=bse_env%matvec_block_columns)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%MEMORY_CHECK", &

                                i_val=bse_env%memory_check)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%MEMORY_BUDGET_GB", &

                                r_val=bse_env%memory_budget_gb)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%MAX_ITER", &

                                i_val=bse_env%max_iter)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%CONVERGENCE_CRITERION", &

                                i_val=bse_env%convergence_criterion)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_RES", &

                                r_val=bse_env%eps_res)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%EPS_ENERGY", &

                                r_val=bse_env%eps_energy)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%PRECONDITIONER", &

                                i_val=bse_env%preconditioner)

      CALL section_vals_val_get(bse_section, "BSE_ITERAT%ABBA_SOLVER", &

                                i_val=bse_env%abba_solver)

      CALL section_vals_val_get(bse_section, "BSE_DIAG_METHOD", &

                                i_val=bse_env%bse_diag_method)

      CALL section_vals_val_get(bse_section, "TDA", &

                                i_val=bse_env%flag_tda)

      CALL section_vals_val_get(bse_section, "USE_KS_ENERGIES", &

                                l_val=bse_env%use_ks_energies)

      CALL section_vals_val_get(bse_section, "SCREENING_IN_W%_SECTION_PARAMETERS_", &

                                i_val=bse_env%screening_method)

      CALL section_vals_val_get(bse_section, "SCREENING_IN_W%ALPHA", &

                                r_val=bse_env%screening_factor)

      CALL section_vals_val_get(bse_section, "BSE_DEBUG_PRINT", &

                                l_val=bse_env%bse_debug_print)

      CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%_SECTION_PARAMETERS_", &

                                l_val=bse_env%bse_print_spectrum)

      CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STEP_SIZE", &

                                r_val=bse_env%bse_spectrum_freq_step_size)

      CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_STARTING_POINT", &

                                r_val=bse_env%bse_spectrum_freq_start)

      CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%FREQUENCY_END_POINT", &

                                r_val=bse_env%bse_spectrum_freq_end)

      CALL section_vals_val_get(bse_section, "BSE_SPECTRUM%ETA_LIST", &

                                r_vals=bse_env%bse_eta_spectrum_list)

      CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%_SECTION_PARAMETERS_", &

                                i_val=print_level_nto_analysis)

      ! a print key read as a switch: every value but OFF runs the analysis, whatever GLOBAL%PRINT_LEVEL;

      ! cp_print_key_section_create encodes OFF as debug_print_level + 1

      bse_env%do_nto_analysis = (print_level_nto_analysis /= debug_print_level + 1)

      CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_NTO_EIGVAL", &

                                r_val=bse_env%eps_nto_eigval)

      CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%EPS_OSC_STR", &

                                r_val=bse_env%eps_nto_osc_str)

      CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%NUM_PRINT_EXC_NTOS", &

                                i_val=bse_env%num_print_exc_ntos)

      CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &

                                explicit=bse_env%explicit_nto_list)

      IF (bse_env%explicit_nto_list) THEN

         CALL section_vals_val_get(bse_section, "NTO_ANALYSIS%STATE_LIST", &

                                   i_vals=bse_env%bse_nto_state_list)

      END IF


   END SUBROUTINE read_bse_section


END MODULE bse_input

bse_input
Reads the &BSE input section into the BSE environment; called by read_mp2_section with the section un...
Definition bse_input.F:15

bse_input::read_bse_section
subroutine, public read_bse_section(bse_section, bse_env)
Reads every keyword of the &BSE section into the settings of the BSE environment.
Definition bse_input.F:38

bse_types
The BSE environment: the settings of the &BSE section and the state a GW path prepares for the solver...
Definition bse_types.F:14

cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25

cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73

input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15

input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052

bse_types::bse_env_type
Settings of the &BSE section (read_bse_section, re-read by prepare_bse_env, normalised in place by ad...
Definition bse_types.F:41

input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127