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             : ! **************************************************************************************************
       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       35838 :    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       17919 :       CALL get_qs_env(qs_env, scf_env=scf_env, dft_control=dft_control)
      55             : 
      56       17919 :       IF (dft_control%qs_control%semi_empirical) THEN
      57        3752 :          CALL scf_post_calculation_se(qs_env)
      58       14167 :       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       12233 :       ELSEIF (dft_control%qs_control%xtb) THEN
      62        2662 :          CALL wfn_localization_tb(qs_env, "xTB")
      63        2662 :          CALL scf_post_calculation_tb(qs_env, "xTB", .FALSE.)
      64        9571 :       ELSEIF (dft_control%qs_control%do_kg) THEN
      65          18 :          CPWARN("No properties from PRINT section available for KG methods")
      66        9553 :       ELSEIF (dft_control%qs_control%ofgpw) THEN
      67           0 :          CPWARN("No properties from PRINT section available for OFGPW methods")
      68        9553 :       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        9547 :          IF (PRESENT(wf_type)) THEN
      72         310 :             IF (PRESENT(do_mp2)) THEN
      73         310 :                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        9237 :             CALL scf_post_calculation_gpw(qs_env)
      79             :          END IF
      80             :       END IF
      81             : 
      82       17919 :       CALL calculate_band_structure(qs_env)
      83             : 
      84       17919 :       dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
      85       17919 :       print_section => section_vals_get_subs_vals(dft_section, "PRINT%BASIS_SET_FILE")
      86       17919 :       CALL section_vals_get(print_section, explicit=explicit)
      87       17919 :       IF (explicit) THEN
      88           2 :          CALL print_basis_set_file(qs_env, print_section)
      89             :       END IF
      90             : 
      91       17919 :    END SUBROUTINE qs_scf_compute_properties
      92             : 
      93             : END MODULE qs_scf_post_scf