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              : !> \par History
      10              : !>      05.2004 [tlaino]
      11              : !> \author Teodoro Laino
      12              : ! **************************************************************************************************
      13              : MODULE qs_ks_qmmm_types
      14              :    USE cp_dbcsr_api,                    ONLY: dbcsr_p_type
      15              :    USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
      16              :    USE cube_utils,                      ONLY: cube_info_type,&
      17              :                                               destroy_cube_info
      18              :    USE kinds,                           ONLY: dp
      19              :    USE pw_env_types,                    ONLY: pw_env_get,&
      20              :                                               pw_env_release,&
      21              :                                               pw_env_type
      22              :    USE pw_pool_types,                   ONLY: pw_pool_type
      23              :    USE pw_types,                        ONLY: pw_r3d_rs_type
      24              : #include "./base/base_uses.f90"
      25              : 
      26              :    IMPLICIT NONE
      27              :    PRIVATE
      28              : 
      29              :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      30              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_qmmm_types'
      31              : 
      32              :    PUBLIC :: qs_ks_qmmm_env_type
      33              :    PUBLIC :: qs_ks_qmmm_release
      34              : 
      35              : ! **************************************************************************************************
      36              : !> \brief calculation environment to calculate the ks_qmmm matrix,
      37              : !>      holds the QM/MM potential and all the needed variables to
      38              : !>      compute the QM/MM electrostatic 1-electron ks matrix
      39              : !>      assumes that the core hamiltonian and energy are up to date.
      40              : !>      v_metal_rspace is the potential at the metal sites within the image
      41              : !>      charge approach
      42              : !> \par History
      43              : !>      05.2004 created [tlaino]
      44              : !>      01.2012 added v_metal_rspace [dgolze]
      45              : !> \author Teodoro Laino
      46              : ! **************************************************************************************************
      47              :    TYPE qs_ks_qmmm_env_type
      48              :       INTEGER :: n_evals = -1
      49              :       REAL(KIND=dp)                               :: pc_ener = -1.0_dp
      50              :       TYPE(pw_env_type), POINTER                  :: pw_env => NULL()
      51              :       TYPE(pw_r3d_rs_type)                             :: v_qmmm_rspace = pw_r3d_rs_type()
      52              :       TYPE(pw_r3d_rs_type), POINTER                             :: v_metal_rspace => NULL()
      53              :       TYPE(cube_info_type), DIMENSION(:), POINTER  :: cube_info => NULL()
      54              :       TYPE(dbcsr_p_type), DIMENSION(:), &
      55              :          POINTER                                :: matrix_h => NULL()
      56              :    END TYPE qs_ks_qmmm_env_type
      57              : 
      58              : CONTAINS
      59              : 
      60              : ! **************************************************************************************************
      61              : !> \brief releases the ks_qmmm_env (see doc/ReferenceCounting.html)
      62              : !> \param ks_qmmm_env the ks_qmmm_env to be released
      63              : !> \par History
      64              : !>      05.2004 created [tlaino]
      65              : !> \author Teodoro Laino
      66              : ! **************************************************************************************************
      67          378 :    SUBROUTINE qs_ks_qmmm_release(ks_qmmm_env)
      68              :       TYPE(qs_ks_qmmm_env_type), INTENT(INOUT)           :: ks_qmmm_env
      69              : 
      70              :       INTEGER                                            :: i
      71              :       TYPE(pw_pool_type), POINTER                        :: pool
      72              : 
      73          378 :       CALL pw_env_get(ks_qmmm_env%pw_env, auxbas_pw_pool=pool)
      74          378 :       CALL pool%give_back_pw(ks_qmmm_env%v_qmmm_rspace)
      75          378 :       CALL pw_env_release(ks_qmmm_env%pw_env)
      76          378 :       IF (ASSOCIATED(ks_qmmm_env%cube_info)) THEN
      77         1196 :          DO i = 1, SIZE(ks_qmmm_env%cube_info)
      78         1196 :             CALL destroy_cube_info(ks_qmmm_env%cube_info(i))
      79              :          END DO
      80          236 :          DEALLOCATE (ks_qmmm_env%cube_info)
      81              :       END IF
      82          378 :       IF (ASSOCIATED(ks_qmmm_env%matrix_h)) THEN
      83          126 :          CALL dbcsr_deallocate_matrix_set(ks_qmmm_env%matrix_h)
      84              :       END IF
      85              : 
      86          378 :    END SUBROUTINE qs_ks_qmmm_release
      87              : 
      88            0 : END MODULE qs_ks_qmmm_types