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qs_scf_post_scf.F
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qs_scf_post_scf.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Utility routines for qs_scf
! **************************************************************************************************
MODULE qs_scf_post_scf
USE basis_set_output, ONLY: print_basis_set_file
USE cp_control_types, ONLY: dft_control_type
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type
USE localization_tb, ONLY: wfn_localization_tb
USE lri_optimize_ri_basis, ONLY: optimize_lri_basis
USE qs_band_structure, ONLY: calculate_band_structure
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_scf_post_gpw, ONLY: scf_post_calculation_gpw
USE qs_scf_post_se, ONLY: scf_post_calculation_se
USE qs_scf_post_tb, ONLY: scf_post_calculation_tb
USE qs_scf_types, ONLY: qs_scf_env_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_scf'
PUBLIC:: qs_scf_compute_properties
CONTAINS
! **************************************************************************************************
!> \brief computes properties for a given hamilonian using the current wfn
!> \param qs_env ...
!> \param wf_type ...
!> \param do_mp2 ...
! **************************************************************************************************
SUBROUTINE qs_scf_compute_properties(qs_env, wf_type, do_mp2)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(6), OPTIONAL :: wf_type
LOGICAL, OPTIONAL :: do_mp2
LOGICAL :: explicit
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(section_vals_type), POINTER :: dft_section, print_section
CALL get_qs_env(qs_env, scf_env=scf_env, dft_control=dft_control)
IF (dft_control%qs_control%semi_empirical) THEN
CALL scf_post_calculation_se(qs_env)
ELSEIF (dft_control%qs_control%dftb) THEN
CALL wfn_localization_tb(qs_env, "DFTB")
CALL scf_post_calculation_tb(qs_env, "DFTB", .FALSE.)
ELSEIF (dft_control%qs_control%xtb) THEN
CALL wfn_localization_tb(qs_env, "xTB")
CALL scf_post_calculation_tb(qs_env, "xTB", .FALSE.)
ELSEIF (dft_control%qs_control%do_kg) THEN
CPWARN("No properties from PRINT section available for KG methods")
ELSEIF (dft_control%qs_control%ofgpw) THEN
CPWARN("No properties from PRINT section available for OFGPW methods")
ELSEIF (dft_control%qs_control%lri_optbas .AND. dft_control%qs_control%gpw) THEN
CALL optimize_lri_basis(qs_env)
ELSE
IF (PRESENT(wf_type)) THEN
IF (PRESENT(do_mp2)) THEN
CALL scf_post_calculation_gpw(qs_env, wf_type=wf_type, do_mp2=do_mp2)
ELSE
CALL scf_post_calculation_gpw(qs_env, wf_type=wf_type)
END IF
ELSE
CALL scf_post_calculation_gpw(qs_env)
END IF
END IF
CALL calculate_band_structure(qs_env)
dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
print_section => section_vals_get_subs_vals(dft_section, "PRINT%BASIS_SET_FILE")
CALL section_vals_get(print_section, explicit=explicit)
IF (explicit) THEN
CALL print_basis_set_file(qs_env, print_section)
END IF
END SUBROUTINE qs_scf_compute_properties
END MODULE qs_scf_post_scf