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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief General overlap type integrals containers
!> \par History
!> - rewrite of PPNL and OCE integrals
! **************************************************************************************************
MODULE sap_kind_types
USE kinds, ONLY: dp
USE util, ONLY: locate,&
sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'sap_kind_types'
TYPE clist_type
INTEGER :: catom, nsgf_cnt
INTEGER, DIMENSION(:), POINTER :: sgf_list
INTEGER, DIMENSION(3) :: cell
LOGICAL :: sgf_soft_only
REAL(KIND=dp) :: maxac, maxach
REAL(KIND=dp), DIMENSION(3) :: rac
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acint
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint
END TYPE clist_type
TYPE alist_type
INTEGER :: aatom
INTEGER :: nclist
TYPE(clist_type), DIMENSION(:), POINTER :: clist
END TYPE alist_type
TYPE sap_int_type
INTEGER :: a_kind, p_kind
INTEGER :: nalist
TYPE(alist_type), DIMENSION(:), POINTER :: alist
INTEGER, DIMENSION(:), POINTER :: asort, aindex
END TYPE sap_int_type
PUBLIC :: sap_int_type, clist_type, alist_type, &
release_sap_int, get_alist, alist_pre_align_blk, &
alist_post_align_blk, sap_sort
CONTAINS
!==========================================================================================================
! **************************************************************************************************
!> \brief ...
!> \param sap_int ...
! **************************************************************************************************
SUBROUTINE release_sap_int(sap_int)
TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
CHARACTER(LEN=*), PARAMETER :: routineN = 'release_sap_int', &
routineP = moduleN//':'//routineN
INTEGER :: i, j, k
TYPE(clist_type), POINTER :: clist
CPASSERT(ASSOCIATED(sap_int))
DO i = 1, SIZE(sap_int)
IF (ASSOCIATED(sap_int(i)%alist)) THEN
DO j = 1, SIZE(sap_int(i)%alist)
IF (ASSOCIATED(sap_int(i)%alist(j)%clist)) THEN
DO k = 1, SIZE(sap_int(i)%alist(j)%clist)
clist => sap_int(i)%alist(j)%clist(k)
IF (ASSOCIATED(clist%acint)) THEN
DEALLOCATE (clist%acint)
END IF
IF (ASSOCIATED(clist%sgf_list)) THEN
DEALLOCATE (clist%sgf_list)
END IF
IF (ASSOCIATED(clist%achint)) THEN
DEALLOCATE (clist%achint)
END IF
END DO
DEALLOCATE (sap_int(i)%alist(j)%clist)
END IF
END DO
DEALLOCATE (sap_int(i)%alist)
END IF
IF (ASSOCIATED(sap_int(i)%asort)) THEN
DEALLOCATE (sap_int(i)%asort)
END IF
IF (ASSOCIATED(sap_int(i)%aindex)) THEN
DEALLOCATE (sap_int(i)%aindex)
END IF
END DO
DEALLOCATE (sap_int)
END SUBROUTINE release_sap_int
! **************************************************************************************************
!> \brief ...
!> \param sap_int ...
!> \param alist ...
!> \param atom ...
! **************************************************************************************************
SUBROUTINE get_alist(sap_int, alist, atom)
TYPE(sap_int_type), INTENT(IN) :: sap_int
TYPE(alist_type), INTENT(OUT), POINTER :: alist
INTEGER, INTENT(IN) :: atom
CHARACTER(LEN=*), PARAMETER :: routineN = 'get_alist', routineP = moduleN//':'//routineN
INTEGER :: i
NULLIFY (alist)
i = locate(sap_int%asort, atom)
IF (i > 0 .AND. i <= SIZE(sap_int%alist)) THEN
i = sap_int%aindex(i)
alist => sap_int%alist(i)
ELSE IF (i == 0) THEN
NULLIFY (alist)
ELSE
CPABORT("")
END IF
END SUBROUTINE get_alist
! **************************************************************************************************
!> \brief ...
!> \param blk_in ...
!> \param ldin ...
!> \param blk_out ...
!> \param ldout ...
!> \param ilist ...
!> \param in ...
!> \param jlist ...
!> \param jn ...
! **************************************************************************************************
SUBROUTINE alist_pre_align_blk(blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
INTEGER, INTENT(IN) :: in, ilist(*), ldout
REAL(dp), INTENT(INOUT) :: blk_out(ldout, *)
INTEGER, INTENT(IN) :: ldin
REAL(dp), INTENT(IN) :: blk_in(ldin, *)
INTEGER, INTENT(IN) :: jlist(*), jn
INTEGER :: i, i0, i1, i2, i3, inn, inn1, j, j0
inn = MOD(in, 4)
inn1 = inn+1
DO j = 1, jn
j0 = jlist(j)
DO i = 1, inn
i0 = ilist(i)
blk_out(i, j) = blk_in(i0, j0)
ENDDO
DO i = inn1, in, 4
i0 = ilist(i)
i1 = ilist(i+1)
i2 = ilist(i+2)
i3 = ilist(i+3)
blk_out(i, j) = blk_in(i0, j0)
blk_out(i+1, j) = blk_in(i1, j0)
blk_out(i+2, j) = blk_in(i2, j0)
blk_out(i+3, j) = blk_in(i3, j0)
ENDDO
ENDDO
END SUBROUTINE alist_pre_align_blk
! **************************************************************************************************
!> \brief ...
!> \param blk_in ...
!> \param ldin ...
!> \param blk_out ...
!> \param ldout ...
!> \param ilist ...
!> \param in ...
!> \param jlist ...
!> \param jn ...
! **************************************************************************************************
SUBROUTINE alist_post_align_blk(blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn)
INTEGER, INTENT(IN) :: in, ilist(*), ldout
REAL(dp), INTENT(INOUT) :: blk_out(ldout, *)
INTEGER, INTENT(IN) :: ldin
REAL(dp), INTENT(IN) :: blk_in(ldin, *)
INTEGER, INTENT(IN) :: jlist(*), jn
INTEGER :: i, i0, i1, i2, i3, inn, inn1, j, j0
inn = MOD(in, 4)
inn1 = inn+1
DO j = 1, jn
j0 = jlist(j)
DO i = 1, inn
i0 = ilist(i)
blk_out(i0, j0) = blk_out(i0, j0)+blk_in(i, j)
ENDDO
DO i = inn1, in, 4
i0 = ilist(i)
i1 = ilist(i+1)
i2 = ilist(i+2)
i3 = ilist(i+3)
blk_out(i0, j0) = blk_out(i0, j0)+blk_in(i, j)
blk_out(i1, j0) = blk_out(i1, j0)+blk_in(i+1, j)
blk_out(i2, j0) = blk_out(i2, j0)+blk_in(i+2, j)
blk_out(i3, j0) = blk_out(i3, j0)+blk_in(i+3, j)
ENDDO
ENDDO
END SUBROUTINE alist_post_align_blk
! **************************************************************************************************
!> \brief ...
!> \param sap_int ...
! **************************************************************************************************
SUBROUTINE sap_sort(sap_int)
TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
CHARACTER(LEN=*), PARAMETER :: routineN = 'sap_sort', routineP = moduleN//':'//routineN
INTEGER :: iac, na
! *** Set up a sorting index
DO iac = 1, SIZE(sap_int)
IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) CYCLE
na = SIZE(sap_int(iac)%alist)
ALLOCATE (sap_int(iac)%asort(na), sap_int(iac)%aindex(na))
sap_int(iac)%asort(1:na) = sap_int(iac)%alist(1:na)%aatom
CALL sort(sap_int(iac)%asort, na, sap_int(iac)%aindex)
END DO
END SUBROUTINE sap_sort
!==========================================================================================================
END MODULE sap_kind_types
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