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              : !> \brief Storage to keep precomputed surface Green's functions
      10              : ! **************************************************************************************************
      11              : MODULE negf_green_cache
      12              :    USE cp_cfm_types,                    ONLY: cp_cfm_release,&
      13              :                                               cp_cfm_type
      14              :    USE kinds,                           ONLY: dp
      15              :    USE util,                            ONLY: sort
      16              : #include "./base/base_uses.f90"
      17              : 
      18              :    IMPLICIT NONE
      19              :    PRIVATE
      20              : 
      21              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'negf_green_cache'
      22              :    LOGICAL, PARAMETER, PRIVATE          :: debug_this_module = .TRUE.
      23              : 
      24              :    PUBLIC :: green_functions_cache_type
      25              : 
      26              :    PUBLIC :: green_functions_cache_expand, &
      27              :              green_functions_cache_reorder, &
      28              :              green_functions_cache_release
      29              : 
      30              : ! **************************************************************************************************
      31              : !> \brief Storage to keep surface Green's functions.
      32              : !> \author Sergey Chulkov
      33              : ! **************************************************************************************************
      34              :    TYPE green_functions_cache_type
      35              :       !> retarded surface Green's functions [ncontacts, nnodes]
      36              :       TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :)   :: g_surf_contacts
      37              :       !> list of points over the normalised interval [-1 .. 1].
      38              :       !> Coordinates of actual point where Green's functions were evaluated
      39              :       !> can be obtained by using an appropriate rescale_nodes_*() subroutine
      40              :       !> from the module 'negf_integr_utils'.
      41              :       REAL(kind=dp), ALLOCATABLE, DIMENSION(:)           :: tnodes
      42              :    END TYPE green_functions_cache_type
      43              : 
      44              : CONTAINS
      45              : ! **************************************************************************************************
      46              : !> \brief Reallocate storage so it can handle extra 'nnodes_extra' items for each contact.
      47              : !> \param cache        storage to expand
      48              : !> \param ncontacts    number of contacts
      49              : !> \param nnodes_extra number of items to add
      50              : !> \author Sergey Chulkov
      51              : ! **************************************************************************************************
      52          612 :    SUBROUTINE green_functions_cache_expand(cache, ncontacts, nnodes_extra)
      53              :       TYPE(green_functions_cache_type), INTENT(inout)    :: cache
      54              :       INTEGER, INTENT(in)                                :: ncontacts, nnodes_extra
      55              : 
      56              :       INTEGER                                            :: nentries_exist
      57              :       LOGICAL                                            :: is_alloc
      58          612 :       TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :)    :: g_surf_contacts
      59              : 
      60          612 :       is_alloc = ALLOCATED(cache%g_surf_contacts)
      61              : 
      62          612 :       IF (is_alloc) THEN
      63          164 :          CPASSERT(SIZE(cache%g_surf_contacts, 1) == ncontacts)
      64          164 :          nentries_exist = SIZE(cache%g_surf_contacts, 2)
      65              : 
      66              :       ELSE
      67              :          nentries_exist = 0
      68              :       END IF
      69              : 
      70        45858 :       ALLOCATE (g_surf_contacts(ncontacts, nentries_exist + nnodes_extra))
      71              : 
      72          612 :       IF (is_alloc) THEN
      73        23744 :          g_surf_contacts(1:ncontacts, 1:nentries_exist) = cache%g_surf_contacts(1:ncontacts, 1:nentries_exist)
      74          164 :          DEALLOCATE (cache%g_surf_contacts)
      75              :       END IF
      76              : 
      77          612 :       CALL MOVE_ALLOC(g_surf_contacts, cache%g_surf_contacts)
      78          612 :    END SUBROUTINE green_functions_cache_expand
      79              : 
      80              : ! **************************************************************************************************
      81              : !> \brief Sort cached items in ascending order.
      82              : !> \param cache        storage to reorder
      83              : !> \param tnodes       coordinate of items in storage
      84              : !> \author Sergey Chulkov
      85              : ! **************************************************************************************************
      86           72 :    SUBROUTINE green_functions_cache_reorder(cache, tnodes)
      87              :       TYPE(green_functions_cache_type), INTENT(inout)    :: cache
      88              :       REAL(kind=dp), DIMENSION(:), INTENT(in)            :: tnodes
      89              : 
      90              :       INTEGER                                            :: ind_new, ind_old, ncontacts, nnodes
      91           72 :       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: indices
      92           72 :       TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :)    :: g_surf_contacts
      93              : 
      94           72 :       nnodes = SIZE(tnodes)
      95              : 
      96           72 :       CPASSERT(ALLOCATED(cache%g_surf_contacts))
      97           72 :       CPASSERT(SIZE(cache%g_surf_contacts, 2) == nnodes)
      98              : 
      99           72 :       ncontacts = SIZE(cache%g_surf_contacts, 1)
     100              : 
     101           72 :       IF (ALLOCATED(cache%tnodes)) DEALLOCATE (cache%tnodes)
     102              : 
     103        11976 :       ALLOCATE (g_surf_contacts(ncontacts, nnodes))
     104          216 :       ALLOCATE (cache%tnodes(nnodes))
     105          216 :       ALLOCATE (indices(nnodes))
     106              : 
     107         3968 :       cache%tnodes(:) = tnodes(:)
     108           72 :       CALL sort(cache%tnodes, nnodes, indices)
     109              : 
     110         3968 :       DO ind_new = 1, nnodes
     111         3896 :          ind_old = indices(ind_new)
     112        11760 :          g_surf_contacts(1:ncontacts, ind_new) = cache%g_surf_contacts(1:ncontacts, ind_old)
     113              :       END DO
     114              : 
     115           72 :       CALL MOVE_ALLOC(g_surf_contacts, cache%g_surf_contacts)
     116           72 :    END SUBROUTINE green_functions_cache_reorder
     117              : 
     118              : ! **************************************************************************************************
     119              : !> \brief Release storage.
     120              : !> \param cache        storage to release
     121              : !> \author Sergey Chulkov
     122              : ! **************************************************************************************************
     123          452 :    SUBROUTINE green_functions_cache_release(cache)
     124              :       TYPE(green_functions_cache_type), INTENT(inout)    :: cache
     125              : 
     126              :       INTEGER                                            :: icontact, ipoint, ncontacts
     127              : 
     128          452 :       IF (ALLOCATED(cache%tnodes)) DEALLOCATE (cache%tnodes)
     129              : 
     130          452 :       IF (ALLOCATED(cache%g_surf_contacts)) THEN
     131          448 :          ncontacts = SIZE(cache%g_surf_contacts, 1)
     132         7058 :          DO ipoint = SIZE(cache%g_surf_contacts, 2), 1, -1
     133        20278 :             DO icontact = ncontacts, 1, -1
     134        19830 :                CALL cp_cfm_release(cache%g_surf_contacts(icontact, ipoint))
     135              :             END DO
     136              :          END DO
     137              : 
     138          448 :          DEALLOCATE (cache%g_surf_contacts)
     139              :       END IF
     140          452 :    END SUBROUTINE green_functions_cache_release
     141            0 : END MODULE negf_green_cache
     142              :