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 buffer for the diis of the scf
      10             : !> \par History
      11             : !>      02.2003 rewamped [fawzi]
      12             : !> \author Matthias Krack
      13             : ! **************************************************************************************************
      14             : MODULE qs_diis_types
      15             :    USE cp_cfm_types,                    ONLY: cp_cfm_release,&
      16             :                                               cp_cfm_type
      17             :    USE cp_dbcsr_api,                    ONLY: dbcsr_p_type,&
      18             :                                               dbcsr_release
      19             :    USE cp_fm_types,                     ONLY: cp_fm_release,&
      20             :                                               cp_fm_type
      21             :    USE kinds,                           ONLY: dp
      22             : #include "./base/base_uses.f90"
      23             : 
      24             :    IMPLICIT NONE
      25             :    PRIVATE
      26             : 
      27             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      28             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_diis_types'
      29             : 
      30             :    PUBLIC :: qs_diis_buffer_type
      31             :    PUBLIC :: qs_diis_b_release
      32             :    PUBLIC :: qs_diis_buffer_type_sparse, &
      33             :              qs_diis_b_release_sparse, &
      34             :              qs_diis_buffer_type_kp, &
      35             :              qs_diis_b_release_kp
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief keeps a buffer with the previous values of s,p,k
      39             : !> \par History
      40             : !>      02.2003 rewamped [fawzi]
      41             : !> \author Matthias Krack
      42             : ! **************************************************************************************************
      43             :    TYPE qs_diis_buffer_type
      44             :       INTEGER                                          :: nbuffer = -1
      45             :       INTEGER                                          :: ncall = -1
      46             :       TYPE(cp_fm_type), DIMENSION(:, :), POINTER       :: error => NULL()
      47             :       TYPE(cp_fm_type), DIMENSION(:, :), POINTER       :: param => NULL()
      48             :       REAL(KIND=dp), DIMENSION(:, :), POINTER          :: b_matrix => NULL()
      49             :    END TYPE qs_diis_buffer_type
      50             : 
      51             : ! **************************************************************************************************
      52             : !> \brief build array of pointers to diis buffers
      53             : !> \param diis_buffer the diis buffer pointer
      54             : !> \par History
      55             : !>      02.2003 created [fawzi]
      56             : !> \author fawzi
      57             : ! **************************************************************************************************
      58             :    TYPE qs_diis_buffer_p_type
      59             :       TYPE(qs_diis_buffer_type), POINTER :: diis_buffer => NULL()
      60             :    END TYPE qs_diis_buffer_p_type
      61             : 
      62             : ! **************************************************************************************************
      63             : !> \brief build array of pointers to diis buffers for sparse matrix case
      64             : !> \param diis_buffer the diis buffer pointer
      65             : !> \par History
      66             : !>      10.2014 Modified from non-sparse case by Fredy W. Aquino
      67             : !> \author fwaq
      68             : ! **************************************************************************************************
      69             :    TYPE qs_diis_buffer_type_sparse
      70             :       INTEGER                                          :: nbuffer = -1
      71             :       INTEGER                                          :: ncall = -1
      72             :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER     :: error => NULL()
      73             :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER     :: param => NULL()
      74             :       REAL(KIND=dp), DIMENSION(:, :), POINTER          :: b_matrix => NULL()
      75             :    END TYPE qs_diis_buffer_type_sparse
      76             : 
      77             :    TYPE qs_diis_buffer_p_type_sparse
      78             :       TYPE(qs_diis_buffer_type_sparse), POINTER        :: diis_buffer => NULL()
      79             :    END TYPE qs_diis_buffer_p_type_sparse
      80             : 
      81             : ! **************************************************************************************************
      82             : !> \brief build arrau of pointers to diis buffers in the k-point (complex full matrices) case
      83             : !> \note we keep the overlap matrix and 1 parameter matrix per k-point, in the corresponding kp subgroup
      84             : !> \par History
      85             : !>      04.2023 created
      86             : !> \author Augustin Bussy
      87             : ! **************************************************************************************************
      88             :    TYPE qs_diis_buffer_type_kp
      89             :       INTEGER                                          :: nbuffer = -1
      90             :       INTEGER                                          :: ncall = -1
      91             :       TYPE(cp_cfm_type), DIMENSION(:), POINTER         :: smat => NULL()
      92             :       TYPE(cp_cfm_type), DIMENSION(:, :, :), POINTER   :: param => NULL()
      93             :       TYPE(cp_cfm_type), DIMENSION(:, :, :), POINTER   :: error => NULL()
      94             :       COMPLEX(KIND=dp), DIMENSION(:, :), POINTER       :: b_matrix => NULL()
      95             :    END TYPE qs_diis_buffer_type_kp
      96             : 
      97             :    TYPE qs_diis_buffer_p_type_kp
      98             :       TYPE(qs_diis_buffer_type_kp), POINTER            :: diis_buffer => NULL()
      99             :    END TYPE qs_diis_buffer_p_type_kp
     100             : 
     101             : CONTAINS
     102             : 
     103             : ! **************************************************************************************************
     104             : !> \brief releases the given diis buffer (see doc/ReferenceCounting.html)
     105             : !> \param diis_buffer the buffer to release
     106             : !> \par History
     107             : !>      02.2003 created [fawzi]
     108             : !> \author fawzi
     109             : ! **************************************************************************************************
     110        3260 :    SUBROUTINE qs_diis_b_release(diis_buffer)
     111             :       TYPE(qs_diis_buffer_type), INTENT(INOUT)           :: diis_buffer
     112             : 
     113        3260 :       IF (ASSOCIATED(diis_buffer%b_matrix)) THEN
     114        2938 :          DEALLOCATE (diis_buffer%b_matrix)
     115             :       END IF
     116        3260 :       CALL cp_fm_release(diis_buffer%error)
     117        3260 :       CALL cp_fm_release(diis_buffer%param)
     118             : 
     119        3260 :    END SUBROUTINE qs_diis_b_release
     120             : 
     121             : ! **************************************************************************************************
     122             : !> \brief releases the given diis buffer (see doc/ReferenceCounting.html)
     123             : !> \param diis_buffer the buffer to release
     124             : !> \par History
     125             : !>      10-11-14 created [FA] modified from qs_diis_b_release
     126             : !> \author Fredy W. Aquino
     127             : ! **************************************************************************************************
     128           4 :    SUBROUTINE qs_diis_b_release_sparse(diis_buffer)
     129             : 
     130             :       TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT)    :: diis_buffer
     131             : 
     132             :       INTEGER                                            :: i, j
     133             : 
     134           4 :       IF (ASSOCIATED(diis_buffer%b_matrix)) THEN
     135           4 :          DEALLOCATE (diis_buffer%b_matrix)
     136             :       END IF
     137           4 :       IF (ASSOCIATED(diis_buffer%error)) THEN
     138          10 :          DO j = 1, SIZE(diis_buffer%error, 2)
     139          34 :             DO i = 1, SIZE(diis_buffer%error, 1)
     140          24 :                CALL dbcsr_release(diis_buffer%error(i, j)%matrix)
     141          30 :                DEALLOCATE (diis_buffer%error(i, j)%matrix)
     142             :             END DO
     143             :          END DO
     144           4 :          DEALLOCATE (diis_buffer%error)
     145             :       END IF
     146           4 :       IF (ASSOCIATED(diis_buffer%param)) THEN
     147          10 :          DO j = 1, SIZE(diis_buffer%param, 2)
     148          34 :             DO i = 1, SIZE(diis_buffer%param, 1)
     149          24 :                CALL dbcsr_release(diis_buffer%param(i, j)%matrix)
     150          30 :                DEALLOCATE (diis_buffer%param(i, j)%matrix)
     151             :             END DO
     152             :          END DO
     153           4 :          DEALLOCATE (diis_buffer%param)
     154             :       END IF
     155           4 :    END SUBROUTINE qs_diis_b_release_sparse
     156             : 
     157             : ! **************************************************************************************************
     158             : !> \brief releases the given diis KP buffer
     159             : !> \param diis_buffer the buffer to release
     160             : ! **************************************************************************************************
     161         130 :    SUBROUTINE qs_diis_b_release_kp(diis_buffer)
     162             :       TYPE(qs_diis_buffer_type_kp), INTENT(INOUT)        :: diis_buffer
     163             : 
     164             :       INTEGER                                            :: i, j, k
     165             : 
     166         130 :       IF (ASSOCIATED(diis_buffer%b_matrix)) THEN
     167          94 :          DEALLOCATE (diis_buffer%b_matrix)
     168             :       END IF
     169         130 :       IF (ASSOCIATED(diis_buffer%smat)) THEN
     170         568 :          DO i = 1, SIZE(diis_buffer%smat)
     171         568 :             CALL cp_cfm_release(diis_buffer%smat(i))
     172             :          END DO
     173          94 :          DEALLOCATE (diis_buffer%smat)
     174             :       END IF
     175         130 :       IF (ASSOCIATED(diis_buffer%error)) THEN
     176         568 :          DO k = 1, SIZE(diis_buffer%error, 3)
     177        1172 :             DO j = 1, SIZE(diis_buffer%error, 2)
     178        3494 :                DO i = 1, SIZE(diis_buffer%error, 1)
     179        3020 :                   CALL cp_cfm_release(diis_buffer%error(i, j, k))
     180             :                END DO
     181             :             END DO
     182             :          END DO
     183          94 :          DEALLOCATE (diis_buffer%error)
     184             :       END IF
     185         130 :       IF (ASSOCIATED(diis_buffer%param)) THEN
     186         568 :          DO k = 1, SIZE(diis_buffer%param, 3)
     187        1172 :             DO j = 1, SIZE(diis_buffer%param, 2)
     188        3494 :                DO i = 1, SIZE(diis_buffer%param, 1)
     189        3020 :                   CALL cp_cfm_release(diis_buffer%param(i, j, k))
     190             :                END DO
     191             :             END DO
     192             :          END DO
     193          94 :          DEALLOCATE (diis_buffer%param)
     194             :       END IF
     195         130 :    END SUBROUTINE qs_diis_b_release_kp
     196           0 : END MODULE qs_diis_types