LCOV - code coverage report
Current view: top level - src - post_scf_bandstructure_methods.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 100.0 % 10 10
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 1 1

            Line data    Source code
       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 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           28 :    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           28 :       CALL timeset(routineN, handle)
      44              : 
      45              :       ! general setup of post SCF bandstructure calculation
      46           28 :       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           28 :       IF (qs_env%bs_env%do_soc) THEN
      50           12 :          CALL soc(qs_env, qs_env%bs_env)
      51              :       END IF
      52              : 
      53              :       ! GW calculation for eigenvalues/bandstructure for molecules and periodic systems
      54           28 :       IF (qs_env%bs_env%do_gw) THEN
      55           28 :          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           28 :       CALL dos_pdos_ldos(qs_env, qs_env%bs_env)
      60              : 
      61           28 :       CALL timestop(handle)
      62              : 
      63           28 :    END SUBROUTINE post_scf_bandstructure
      64              : 
      65              : END MODULE post_scf_bandstructure_methods
        

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