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              : ! **************************************************************************************************
       9              : !> \brief Utility routines for qs_scf
      10              : ! **************************************************************************************************
      11              : MODULE qs_scf_post_scf
      12              :    USE basis_set_output,                ONLY: print_basis_set_file
      13              :    USE cp_control_types,                ONLY: dft_control_type
      14              :    USE input_section_types,             ONLY: section_vals_get,&
      15              :                                               section_vals_get_subs_vals,&
      16              :                                               section_vals_type
      17              :    USE localization_tb,                 ONLY: wfn_localization_tb
      18              :    USE lri_optimize_ri_basis,           ONLY: optimize_lri_basis
      19              :    USE qs_band_structure,               ONLY: calculate_band_structure
      20              :    USE qs_environment_types,            ONLY: get_qs_env,&
      21              :                                               qs_environment_type
      22              :    USE qs_scf_post_gpw,                 ONLY: scf_post_calculation_gpw
      23              :    USE qs_scf_post_se,                  ONLY: scf_post_calculation_se
      24              :    USE qs_scf_post_tb,                  ONLY: scf_post_calculation_tb
      25              :    USE qs_scf_types,                    ONLY: qs_scf_env_type
      26              : #include "./base/base_uses.f90"
      27              : 
      28              :    IMPLICIT NONE
      29              : 
      30              :    PRIVATE
      31              : 
      32              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_scf'
      33              : 
      34              :    PUBLIC:: qs_scf_compute_properties
      35              : 
      36              : CONTAINS
      37              : 
      38              : ! **************************************************************************************************
      39              : !> \brief computes properties for a given hamilonian using the current wfn
      40              : !> \param qs_env ...
      41              : !> \param wf_type ...
      42              : !> \param do_mp2 ...
      43              : ! **************************************************************************************************
      44        41442 :    SUBROUTINE qs_scf_compute_properties(qs_env, wf_type, do_mp2)
      45              :       TYPE(qs_environment_type), POINTER                 :: qs_env
      46              :       CHARACTER(6), OPTIONAL                             :: wf_type
      47              :       LOGICAL, OPTIONAL                                  :: do_mp2
      48              : 
      49              :       LOGICAL                                            :: explicit
      50              :       TYPE(dft_control_type), POINTER                    :: dft_control
      51              :       TYPE(qs_scf_env_type), POINTER                     :: scf_env
      52              :       TYPE(section_vals_type), POINTER                   :: dft_section, print_section
      53              : 
      54        20721 :       CALL get_qs_env(qs_env, scf_env=scf_env, dft_control=dft_control)
      55              : 
      56        20721 :       IF (dft_control%qs_control%semi_empirical) THEN
      57         3680 :          CALL scf_post_calculation_se(qs_env)
      58        17041 :       ELSEIF (dft_control%qs_control%dftb) THEN
      59         1934 :          CALL wfn_localization_tb(qs_env, "DFTB")
      60         1934 :          CALL scf_post_calculation_tb(qs_env, "DFTB", .FALSE.)
      61        15107 :       ELSEIF (dft_control%qs_control%xtb) THEN
      62         5190 :          CALL wfn_localization_tb(qs_env, "xTB")
      63         5190 :          CALL scf_post_calculation_tb(qs_env, "xTB", .FALSE.)
      64         9917 :       ELSEIF (dft_control%qs_control%do_kg) THEN
      65           18 :          CPWARN("No properties from PRINT section available for KG methods")
      66         9899 :       ELSEIF (dft_control%qs_control%ofgpw) THEN
      67            0 :          CPWARN("No properties from PRINT section available for OFGPW methods")
      68         9899 :       ELSEIF (dft_control%qs_control%lri_optbas .AND. dft_control%qs_control%gpw) THEN
      69            6 :          CALL optimize_lri_basis(qs_env)
      70              :       ELSE
      71         9893 :          IF (PRESENT(wf_type)) THEN
      72          322 :             IF (PRESENT(do_mp2)) THEN
      73          322 :                CALL scf_post_calculation_gpw(qs_env, wf_type=wf_type, do_mp2=do_mp2)
      74              :             ELSE
      75            0 :                CALL scf_post_calculation_gpw(qs_env, wf_type=wf_type)
      76              :             END IF
      77              :          ELSE
      78         9571 :             CALL scf_post_calculation_gpw(qs_env)
      79              :          END IF
      80              :       END IF
      81              : 
      82        20721 :       CALL calculate_band_structure(qs_env)
      83              : 
      84        20721 :       dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
      85        20721 :       print_section => section_vals_get_subs_vals(dft_section, "PRINT%BASIS_SET_FILE")
      86        20721 :       CALL section_vals_get(print_section, explicit=explicit)
      87        20721 :       IF (explicit) THEN
      88            2 :          CALL print_basis_set_file(qs_env, print_section)
      89              :       END IF
      90              : 
      91        20721 :    END SUBROUTINE qs_scf_compute_properties
      92              : 
      93              : END MODULE qs_scf_post_scf