post_scf_bandstructure_methods.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                                                      !
!--------------------------------------------------------------------------------------------------!
 
MODULE post_scf_bandstructure_methods
   USE floquet_main,                    ONLY: floquet
   USE gw_main,                         ONLY: gw
   USE input_section_types,             ONLY: section_vals_type
   USE post_scf_bandstructure_utils,    ONLY: create_and_init_bs_env,&
                                              eval_bandstructure_properties,&
                                              soc
   USE qs_environment_types,            ONLY: qs_environment_type
   USE qs_scf,                          ONLY: scf
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_methods'
 
   PUBLIC :: post_scf_bandstructure
 
CONTAINS
 
! **************************************************************************************************
!> \brief Perform post-SCF band structure calculations from higher level methods
!> \param qs_env  Quickstep environment
!> \param post_scf_bandstructure_section ...
!> \par History
!>    * 07.2023 created [Jan Wilhelm]
! **************************************************************************************************
   SUBROUTINE post_scf_bandstructure(qs_env, post_scf_bandstructure_section)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(section_vals_type), POINTER                   :: post_scf_bandstructure_section
 
      CHARACTER(LEN=*), PARAMETER :: routinen = 'post_scf_bandstructure'
 
      INTEGER                                            :: handle
 
      CALL timeset(routinen, handle)
 
      ! general setup of post SCF bandstructure calculation
      CALL create_and_init_bs_env(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
 
      ! shifts of eigenvalues/bandstructure due to spin-orbit coupling from pseudopotentials
      IF (qs_env%bs_env%do_soc) THEN
         CALL soc(qs_env, qs_env%bs_env)
      END IF
 
      ! GW calculation for eigenvalues/bandstructure for molecules and periodic systems
      IF (qs_env%bs_env%do_gw) THEN
         CALL gw(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
      END IF
 
      ! density of states (DOS), projected DOS, local DOS for DFT, DFT+SOC, G0W0, G0W0+SOC
      CALL eval_bandstructure_properties(qs_env, qs_env%bs_env)
 
      ! Floquet Hamiltonian Diagonalization and calculation of Floquet Density of States
      IF (qs_env%bs_env%do_floquet) THEN
         CALL floquet(qs_env, qs_env%bs_env)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE post_scf_bandstructure
 
END MODULE post_scf_bandstructure_methods