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 Provides types for the management of the xc-functionals and
      10             : !>      their derivatives.
      11             : ! **************************************************************************************************
      12             : MODULE xc_derivative_types
      13             : 
      14             :    USE kinds,                           ONLY: dp
      15             :    USE pw_pool_types,                   ONLY: pw_pool_type
      16             :    USE xc_derivative_desc,              ONLY: create_split_desc
      17             : #include "../base/base_uses.f90"
      18             : 
      19             :    IMPLICIT NONE
      20             : 
      21             :    PRIVATE
      22             : 
      23             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_derivative_types'
      24             : 
      25             :    PUBLIC :: xc_derivative_type, xc_derivative_p_type
      26             :    PUBLIC :: xc_derivative_create, xc_derivative_release, &
      27             :              xc_derivative_get
      28             : 
      29             : ! **************************************************************************************************
      30             : !> \brief represent a derivative of a functional
      31             : ! **************************************************************************************************
      32             :    TYPE xc_derivative_type
      33             :       INTEGER, DIMENSION(:), POINTER                :: split_desc => NULL()
      34             :       REAL(KIND=dp), DIMENSION(:, :, :), POINTER, CONTIGUOUS    :: deriv_data => NULL()
      35             :    END TYPE xc_derivative_type
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief represent a pointer to a derivative (to have arrays of derivatives)
      39             : !> \param deriv the pointer to the derivative
      40             : !> \par History
      41             : !>      11.2003 created [fawzi]
      42             : !> \author fawzi
      43             : ! **************************************************************************************************
      44             :    TYPE xc_derivative_p_type
      45             :       TYPE(xc_derivative_type), POINTER :: deriv => NULL()
      46             :    END TYPE xc_derivative_p_type
      47             : 
      48             : CONTAINS
      49             : 
      50             : ! **************************************************************************************************
      51             : !> \brief allocates and initializes a derivative type
      52             : !> \param derivative the object to create
      53             : !> \param desc the derivative description
      54             : !> \param r3d_ptr the data array (the ownership of it passes to the
      55             : !>                      derivative type), the array is not zeroed
      56             : ! **************************************************************************************************
      57      549841 :    SUBROUTINE xc_derivative_create(derivative, desc, r3d_ptr)
      58             : 
      59             :       TYPE(xc_derivative_type)                           :: derivative
      60             :       INTEGER, DIMENSION(:), INTENT(in)                  :: desc
      61             :       REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :, :), &
      62             :          POINTER                                         :: r3d_ptr
      63             : 
      64      549841 :       CALL create_split_desc(desc, derivative%split_desc)
      65      549841 :       derivative%deriv_data => r3d_ptr
      66             : 
      67      549841 :    END SUBROUTINE xc_derivative_create
      68             : 
      69             : ! **************************************************************************************************
      70             : !> \brief allocates and initializes a derivative type
      71             : !> \param derivative the object to create
      72             : !> \param pw_pool if given gives back the cr3d array %deriv_data back to it
      73             : !>                      instead of deallocating it
      74             : ! **************************************************************************************************
      75      549841 :    SUBROUTINE xc_derivative_release(derivative, pw_pool)
      76             : 
      77             :       TYPE(xc_derivative_type)                           :: derivative
      78             :       TYPE(pw_pool_type), OPTIONAL, POINTER              :: pw_pool
      79             : 
      80      549841 :       IF (PRESENT(pw_pool)) THEN
      81      549841 :          IF (ASSOCIATED(pw_pool)) THEN
      82      549841 :             CALL pw_pool%give_back_cr3d(derivative%deriv_data)
      83             :          END IF
      84             :       END IF
      85      549841 :       IF (ASSOCIATED(derivative%deriv_data)) THEN
      86           0 :          DEALLOCATE (derivative%deriv_data)
      87             :       END IF
      88      549841 :       IF (ASSOCIATED(derivative%split_desc)) DEALLOCATE (derivative%split_desc)
      89             : 
      90      549841 :    END SUBROUTINE xc_derivative_release
      91             : 
      92             : ! **************************************************************************************************
      93             : !> \brief returns various information on the given derivative
      94             : !> \param deriv the derivative you want information about
      95             : !> \param split_desc an array that describes the derivative (each position represents a variable,
      96             : !>        see xc_derivative_desc.F)
      97             : !> \param order the order of the derivative
      98             : !> \param deriv_data the 3d real array with the derivative
      99             : !> \param accept_null_data if deriv_data can be unassociated (defaults to no)
     100             : ! **************************************************************************************************
     101     2186991 :    SUBROUTINE xc_derivative_get(deriv, split_desc, &
     102             :                                 order, deriv_data, accept_null_data)
     103             :       TYPE(xc_derivative_type), INTENT(IN)               :: deriv
     104             :       INTEGER, DIMENSION(:), OPTIONAL, POINTER           :: split_desc
     105             :       INTEGER, INTENT(out), OPTIONAL                     :: order
     106             :       REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
     107             :          POINTER                                         :: deriv_data
     108             :       LOGICAL, INTENT(in), OPTIONAL                      :: accept_null_data
     109             : 
     110             :       LOGICAL                                            :: my_accept_null_data
     111             : 
     112     2186991 :       my_accept_null_data = .FALSE.
     113     2186991 :       IF (PRESENT(accept_null_data)) my_accept_null_data = accept_null_data
     114             : 
     115     2186991 :       IF (PRESENT(split_desc)) split_desc => deriv%split_desc
     116     2186991 :       IF (PRESENT(deriv_data)) THEN
     117     1231740 :          deriv_data => deriv%deriv_data
     118     1231740 :          IF (.NOT. my_accept_null_data) THEN
     119     1231740 :             CPASSERT(ASSOCIATED(deriv_data))
     120             :          END IF
     121             :       END IF
     122     2186991 :       IF (PRESENT(order)) order = SIZE(deriv%split_desc)
     123     2186991 :    END SUBROUTINE xc_derivative_get
     124             : 
     125           0 : END MODULE xc_derivative_types
     126             :