Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2026 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 floquet_main,                    ONLY: floquet
      10              :    USE gw_main,                         ONLY: gw
      11              :    USE input_section_types,             ONLY: section_vals_type
      12              :    USE post_scf_bandstructure_utils,    ONLY: create_and_init_bs_env,&
      13              :                                               eval_bandstructure_properties,&
      14              :                                               soc
      15              :    USE qs_environment_types,            ONLY: qs_environment_type
      16              :    USE qs_scf,                          ONLY: scf
      17              : #include "./base/base_uses.f90"
      18              : 
      19              :    IMPLICIT NONE
      20              : 
      21              :    PRIVATE
      22              : 
      23              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_methods'
      24              : 
      25              :    PUBLIC :: post_scf_bandstructure
      26              : 
      27              : CONTAINS
      28              : 
      29              : ! **************************************************************************************************
      30              : !> \brief Perform post-SCF band structure calculations from higher level methods
      31              : !> \param qs_env  Quickstep environment
      32              : !> \param post_scf_bandstructure_section ...
      33              : !> \par History
      34              : !>    * 07.2023 created [Jan Wilhelm]
      35              : ! **************************************************************************************************
      36           44 :    SUBROUTINE post_scf_bandstructure(qs_env, post_scf_bandstructure_section)
      37              :       TYPE(qs_environment_type), POINTER                 :: qs_env
      38              :       TYPE(section_vals_type), POINTER                   :: post_scf_bandstructure_section
      39              : 
      40              :       CHARACTER(LEN=*), PARAMETER :: routineN = 'post_scf_bandstructure'
      41              : 
      42              :       INTEGER                                            :: handle
      43              : 
      44           44 :       CALL timeset(routineN, handle)
      45              : 
      46              :       ! general setup of post SCF bandstructure calculation
      47           44 :       CALL create_and_init_bs_env(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
      48              : 
      49              :       ! shifts of eigenvalues/bandstructure due to spin-orbit coupling from pseudopotentials
      50           44 :       IF (qs_env%bs_env%do_soc) THEN
      51           14 :          CALL soc(qs_env, qs_env%bs_env)
      52              :       END IF
      53              : 
      54              :       ! GW calculation for eigenvalues/bandstructure for molecules and periodic systems
      55           44 :       IF (qs_env%bs_env%do_gw) THEN
      56           42 :          CALL gw(qs_env, qs_env%bs_env, post_scf_bandstructure_section)
      57              :       END IF
      58              : 
      59              :       ! density of states (DOS), projected DOS, local DOS for DFT, DFT+SOC, G0W0, G0W0+SOC
      60           44 :       CALL eval_bandstructure_properties(qs_env, qs_env%bs_env)
      61              : 
      62              :       ! Floquet Hamiltonian Diagonalization and calculation of Floquet Density of States
      63           44 :       IF (qs_env%bs_env%do_floquet) THEN
      64            2 :          CALL floquet(qs_env, qs_env%bs_env)
      65              :       END IF
      66              : 
      67           44 :       CALL timestop(handle)
      68              : 
      69           44 :    END SUBROUTINE post_scf_bandstructure
      70              : 
      71              : END MODULE post_scf_bandstructure_methods