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 Definition of gCP types for DFT calculations
      10             : !> \author JGH (20.10.2018)
      11             : ! **************************************************************************************************
      12             : MODULE qs_gcp_types
      13             : 
      14             :    USE kinds,                           ONLY: default_string_length,&
      15             :                                               dp
      16             :    USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type,&
      17             :                                               release_neighbor_list_sets
      18             : #include "./base/base_uses.f90"
      19             : 
      20             :    IMPLICIT NONE
      21             : 
      22             :    PRIVATE
      23             : 
      24             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gcp_types'
      25             : 
      26             : ! **************************************************************************************************
      27             :    TYPE qs_gcp_kind_type
      28             :       INTEGER                                :: za = -1
      29             :       REAL(KIND=dp)                          :: asto = -1.0_dp
      30             :       REAL(KIND=dp)                          :: rcsto = -1.0_dp
      31             :       INTEGER                                :: nq = -1
      32             :       REAL(KIND=dp)                          :: nbvirt = -1.0_dp
      33             :       REAL(KIND=dp)                          :: eamiss = -1.0_dp
      34             :       REAL(KIND=dp), DIMENSION(6)            :: al = -1.0_dp
      35             :       REAL(KIND=dp), DIMENSION(6)            :: cl = -1.0_dp
      36             :    END TYPE qs_gcp_kind_type
      37             : ! **************************************************************************************************
      38             :    TYPE qs_gcp_type
      39             :       LOGICAL                                :: do_gcp = .FALSE.
      40             :       LOGICAL                                :: verbose = .FALSE. !extended output
      41             :       CHARACTER(LEN=default_string_length)   :: parameter_file_name = ""
      42             :       ! parameter input
      43             :       CHARACTER(LEN=default_string_length), &
      44             :          DIMENSION(:), POINTER               :: kind_type => NULL()
      45             :       REAL(KIND=dp), DIMENSION(:), POINTER   :: ea => NULL()
      46             :       !global parameters
      47             :       REAL(KIND=dp)                          :: alpha = -1.0_dp, beta = -1.0_dp, sigma = -1.0_dp, eta = -1.0_dp
      48             :       !neighborlist
      49             :       TYPE(neighbor_list_set_p_type), &
      50             :          DIMENSION(:), POINTER               :: sab_gcp => Null() ! neighborlists for pair interactions
      51             :       !kind information
      52             :       TYPE(qs_gcp_kind_type), DIMENSION(:), &
      53             :          POINTER                             :: gcp_kind => NULL() ! atomic kind parameters
      54             :    END TYPE qs_gcp_type
      55             : ! **************************************************************************************************
      56             : 
      57             :    PUBLIC :: qs_gcp_type
      58             :    PUBLIC :: qs_gcp_release
      59             : 
      60             : ! **************************************************************************************************
      61             : CONTAINS
      62             : ! **************************************************************************************************
      63             : !> \brief ...
      64             : !> \param gcp_env ...
      65             : ! **************************************************************************************************
      66        5204 :    SUBROUTINE qs_gcp_release(gcp_env)
      67             : 
      68             :       TYPE(qs_gcp_type), POINTER                         :: gcp_env
      69             : 
      70        5204 :       IF (ASSOCIATED(gcp_env)) THEN
      71             : 
      72        5204 :          CALL release_neighbor_list_sets(gcp_env%sab_gcp)
      73        5204 :          IF (ASSOCIATED(gcp_env%kind_type)) THEN
      74           0 :             DEALLOCATE (gcp_env%kind_type)
      75             :          END IF
      76        5204 :          IF (ASSOCIATED(gcp_env%ea)) THEN
      77           0 :             DEALLOCATE (gcp_env%ea)
      78             :          END IF
      79             : 
      80        5204 :          IF (ASSOCIATED(gcp_env%gcp_kind)) THEN
      81           0 :             DEALLOCATE (gcp_env%gcp_kind)
      82             :          END IF
      83             : 
      84        5204 :          DEALLOCATE (gcp_env)
      85             : 
      86             :       END IF
      87             : 
      88        5204 :    END SUBROUTINE qs_gcp_release
      89             : 
      90             : ! **************************************************************************************************
      91             : 
      92           0 : END MODULE qs_gcp_types
      93             :