gw_main.F

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!--------------------------------------------------------------------------------------------------!
!   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
!> \author Jan Wilhelm
!> \date 07.2023
! **************************************************************************************************
MODULE gw_main
   USE gw_large_cell_gamma,             ONLY: gw_calc_large_cell_gamma
   USE gw_large_cell_gamma_ri_rs,       ONLY: gw_calc_large_cell_gamma_ri_rs
   USE gw_non_periodic_ri_rs,           ONLY: gw_calc_non_periodic_ri_rs
   USE gw_small_cell_full_kp,           ONLY: gw_calc_small_cell_full_kp
   USE gw_utils,                        ONLY: create_and_init_bs_env_for_gw
   USE input_constants,                 ONLY: large_cell_gamma,&
                                              large_cell_gamma_ri_rs,&
                                              non_periodic_ri_rs,&
                                              small_cell_full_kp
   USE input_section_types,             ONLY: section_vals_type
   USE post_scf_bandstructure_types,    ONLY: post_scf_bandstructure_type
   USE qs_environment_types,            ONLY: qs_environment_type
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_main'
 
   PUBLIC :: gw
 
CONTAINS
 
! **************************************************************************************************
!> \brief Perform GW band structure calculation
!> \param qs_env ...
!> \param bs_env ...
!> \param post_scf_bandstructure_section ...
!> \par History
!>    * 04.2026 Added GW RI-RS module
!>    * 07.2023 created [Jan Wilhelm]
! **************************************************************************************************
   SUBROUTINE gw(qs_env, bs_env, post_scf_bandstructure_section)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(post_scf_bandstructure_type), POINTER         :: bs_env
      TYPE(section_vals_type), POINTER                   :: post_scf_bandstructure_section
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'gw'
 
      INTEGER                                            :: handle
 
      CALL timeset(routinen, handle)
 
      CALL create_and_init_bs_env_for_gw(qs_env, bs_env, post_scf_bandstructure_section)
 
      SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
 
      CASE (small_cell_full_kp)
 
         CALL gw_calc_small_cell_full_kp(qs_env, bs_env)
 
      CASE (large_cell_gamma)
 
         CALL gw_calc_large_cell_gamma(qs_env, bs_env)
 
      CASE (large_cell_gamma_ri_rs)
 
         CALL gw_calc_large_cell_gamma_ri_rs(qs_env, bs_env)
 
      CASE (non_periodic_ri_rs)
 
         CALL gw_calc_non_periodic_ri_rs(qs_env, bs_env)
 
      END SELECT
 
      CALL timestop(handle)
 
   END SUBROUTINE gw
 
END MODULE gw_main