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 basis types for the calculation of the perturbation of density theory.
      10             : !> \par History
      11             : !>      4.2002 created [fawzi]
      12             : !> \author Fawzi Mohamed
      13             : ! **************************************************************************************************
      14             : MODULE qs_kpp1_env_types
      15             :    USE cp_dbcsr_api,                    ONLY: dbcsr_deallocate_matrix,&
      16             :                                               dbcsr_p_type
      17             :    USE xc_derivative_set_types,         ONLY: xc_derivative_set_type,&
      18             :                                               xc_dset_release
      19             :    USE xc_rho_set_types,                ONLY: xc_rho_set_release,&
      20             :                                               xc_rho_set_type
      21             : #include "./base/base_uses.f90"
      22             : 
      23             :    IMPLICIT NONE
      24             :    PRIVATE
      25             :    PUBLIC :: qs_kpp1_env_type
      26             :    PUBLIC :: kpp1_release
      27             : 
      28             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      29             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kpp1_env_types'
      30             : 
      31             : ! **************************************************************************************************
      32             : !> \brief environment that keeps the informations and temporary
      33             : !>      val to build the kpp1 kernel matrix
      34             : !> \param v_ao the potential in the ao basis (used togheter with v_rspace
      35             : !>        to update only what changed
      36             : !> \param deriv_xc (ii,ipot): the second derivative of the xc potential at psi0
      37             : !>        (qs_env%c), if grad pot is true it should already be divised
      38             : !>        by the gradient
      39             : ! **************************************************************************************************
      40             :    TYPE qs_kpp1_env_type
      41             :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: v_ao => NULL()
      42             :       TYPE(xc_derivative_set_type), POINTER :: deriv_set => NULL()
      43             :       TYPE(xc_rho_set_type), POINTER        :: rho_set => NULL()
      44             :       TYPE(xc_derivative_set_type), POINTER :: deriv_set_admm => NULL()
      45             :       TYPE(xc_rho_set_type), POINTER        :: rho_set_admm => NULL()
      46             :    END TYPE qs_kpp1_env_type
      47             : 
      48             : CONTAINS
      49             : 
      50             : ! **************************************************************************************************
      51             : !> \brief releases a kpp1_env (see doc/ReferenceCounting.html)
      52             : !> \param kpp1_env the environment to release
      53             : !> \par History
      54             : !>      07.2002 created [fawzi]
      55             : !> \author Fawzi Mohamed
      56             : ! **************************************************************************************************
      57        1646 :    SUBROUTINE kpp1_release(kpp1_env)
      58             :       TYPE(qs_kpp1_env_type)                             :: kpp1_env
      59             : 
      60             :       INTEGER                                            :: ispin
      61             : 
      62        1646 :       IF (ASSOCIATED(kpp1_env%v_ao)) THEN
      63        2764 :          DO ispin = 1, SIZE(kpp1_env%v_ao)
      64        2764 :             IF (ASSOCIATED(kpp1_env%v_ao(ispin)%matrix)) THEN
      65        1486 :                CALL dbcsr_deallocate_matrix(kpp1_env%v_ao(ispin)%matrix)
      66             :             END IF
      67             :          END DO
      68        1278 :          DEALLOCATE (kpp1_env%v_ao)
      69             :       END IF
      70        1646 :       IF (ASSOCIATED(kpp1_env%deriv_set)) THEN
      71         276 :          CALL xc_dset_release(kpp1_env%deriv_set)
      72         276 :          DEALLOCATE (kpp1_env%deriv_set)
      73             :          NULLIFY (kpp1_env%deriv_set)
      74             :       END IF
      75        1646 :       IF (ASSOCIATED(kpp1_env%rho_set)) THEN
      76         276 :          CALL xc_rho_set_release(kpp1_env%rho_set)
      77         276 :          DEALLOCATE (kpp1_env%rho_set)
      78             :          NULLIFY (kpp1_env%rho_set)
      79             :       END IF
      80        1646 :       IF (ASSOCIATED(kpp1_env%deriv_set_admm)) THEN
      81         194 :          CALL xc_dset_release(kpp1_env%deriv_set_admm)
      82         194 :          DEALLOCATE (kpp1_env%deriv_set_admm)
      83             :          NULLIFY (kpp1_env%deriv_set_admm)
      84             :       END IF
      85        1646 :       IF (ASSOCIATED(kpp1_env%rho_set_admm)) THEN
      86         194 :          CALL xc_rho_set_release(kpp1_env%rho_set_admm)
      87         194 :          DEALLOCATE (kpp1_env%rho_set_admm)
      88             :          NULLIFY (kpp1_env%rho_set_admm)
      89             :       END IF
      90        1646 :    END SUBROUTINE kpp1_release
      91             : 
      92           0 : END MODULE qs_kpp1_env_types