Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : MODULE post_scf_bandstructure_methods
       9             :    USE gw_main,                         ONLY: gw
      10             :    USE input_section_types,             ONLY: section_vals_type
      11             :    USE post_scf_bandstructure_utils,    ONLY: create_and_init_bs_env,&
      12             :                                               dos_pdos_ldos,&
      13             :                                               soc
      14             :    USE qs_environment_types,            ONLY: qs_environment_type
      15             :    USE qs_scf,                          ONLY: scf
      16             : #include "./base/base_uses.f90"
      17             : 
      18             :    IMPLICIT NONE
      19             : 
      20             :    PRIVATE
      21             : 
      22             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_methods'
      23             : 
      24             :    PUBLIC :: post_scf_bandstructure
      25             : 
      26             : CONTAINS
      27             : 
      28             : ! **************************************************************************************************
      29             : !> \brief Perform post-SCF band structure calculations from higher level methods
      30             : !> \param qs_env  Quickstep environment
      31             : !> \param post_scf_bandstructure_section ...
      32             : !> \par History
      33             : !>    * 07.2023 created [Jan Wilhelm]
      34             : ! **************************************************************************************************
      35          34 :    SUBROUTINE post_scf_bandstructure(qs_env, post_scf_bandstructure_section)
      36             :       TYPE(qs_environment_type), POINTER                 :: qs_env
      37             :       TYPE(section_vals_type), POINTER                   :: post_scf_bandstructure_section
      38             : 
      39             :       CHARACTER(LEN=*), PARAMETER :: routineN = 'post_scf_bandstructure'
      40             : 
      41             :       INTEGER                                            :: handle
      42             : 
      43          34 :       CALL timeset(routineN, handle)
      44             : 
      45             :       ! general setup of post SCF bandstructure calculation
      46          34 :       CALL create_and_init_bs_env(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
      47             : 
      48             :       ! shifts of eigenvalues/bandstructure due to spin-orbit coupling from pseudopotentials
      49          34 :       IF (qs_env%bs_env%do_soc) THEN
      50          18 :          CALL soc(qs_env, qs_env%bs_env)
      51             :       END IF
      52             : 
      53             :       ! GW calculation for eigenvalues/bandstructure for molecules and periodic systems
      54          34 :       IF (qs_env%bs_env%do_gw) THEN
      55          34 :          CALL gw(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
      56             :       END IF
      57             : 
      58             :       ! density of states (DOS), projected DOS, local DOS for DFT, DFT+SOC, G0W0, G0W0+SOC
      59          34 :       CALL dos_pdos_ldos(qs_env, qs_env%bs_env)
      60             : 
      61          34 :       CALL timestop(handle)
      62             : 
      63          34 :    END SUBROUTINE post_scf_bandstructure
      64             : 
      65             : END MODULE post_scf_bandstructure_methods