mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-28 15:16:01 +01:00
181 lines
6.1 KiB
Fortran
181 lines
6.1 KiB
Fortran
subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
|
|
i_start, j_start, k_start, l_start, &
|
|
i_end , j_end , k_end , l_end , &
|
|
a_start, b_start, c_start, d_start, &
|
|
a_end , b_end , c_end , d_end )
|
|
implicit none
|
|
use map_module
|
|
use mmap_module
|
|
BEGIN_DOC
|
|
! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
|
|
! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
|
|
! Loops run over *_start->*_end
|
|
END_DOC
|
|
type(map_type), intent(in) :: map_a
|
|
type(map_type), intent(inout) :: map_c
|
|
integer, intent(in) :: LDB
|
|
double precision, intent(in) :: matrix_B(LDB,*)
|
|
integer, intent(in) :: i_start, j_start, k_start, l_start
|
|
integer, intent(in) :: i_end , j_end , k_end , l_end
|
|
integer, intent(in) :: a_start, b_start, c_start, d_start
|
|
integer, intent(in) :: a_end , b_end , c_end , d_end
|
|
|
|
double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:)
|
|
integer :: i_max, j_max, k_max, l_max
|
|
integer :: i_min, j_min, k_min, l_min
|
|
integer :: i, j, k, l
|
|
integer :: a, b, c, d
|
|
double precision, external :: get_ao_bielec_integral
|
|
integer(key_kind) :: idx
|
|
real(integral_kind) :: tmp
|
|
integer(key_kind), allocatable :: key(:)
|
|
real(integral_kind), allocatable :: value(:)
|
|
|
|
ASSERT (k_start == i_start)
|
|
ASSERT (l_start == j_start)
|
|
ASSERT (a_start == c_start)
|
|
ASSERT (b_start == d_start)
|
|
|
|
i_min = min(i_start,a_start)
|
|
i_max = max(i_end ,a_end )
|
|
j_min = min(j_start,b_start)
|
|
j_max = max(j_end ,b_end )
|
|
k_min = min(k_start,c_start)
|
|
k_max = max(k_end ,c_end )
|
|
l_min = min(l_start,d_start)
|
|
l_max = max(l_end ,d_end )
|
|
|
|
ASSERT (0 < i_max)
|
|
ASSERT (0 < j_max)
|
|
ASSERT (0 < k_max)
|
|
ASSERT (0 < l_max)
|
|
ASSERT (LDB >= i_max)
|
|
ASSERT (LDB >= j_max)
|
|
ASSERT (LDB >= k_max)
|
|
ASSERT (LDB >= l_max)
|
|
|
|
! Create a temporary memory-mapped file
|
|
integer :: fd
|
|
type(c_ptr) :: c_pointer
|
|
integer*8, pointer :: a_array(:,:,:)
|
|
call mmap(trim(ezfio_filename)//'/work/four_idx', &
|
|
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
|
|
call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /))
|
|
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
|
|
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
|
|
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
|
|
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
|
|
!$OMP map_a,map_c,matrix_B) &
|
|
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
|
|
!$OMP a,b,c,d,tmp)
|
|
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
|
|
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
|
|
|
|
|
|
!$OMP DO SCHEDULE(dynamic,4)
|
|
do l=l_start,l_end
|
|
a = 1
|
|
do j=j_start,j_end
|
|
do k=k_start,k_end
|
|
do i=i_start,i_end
|
|
call bielec_integrals_index(i,j,k,l,idx)
|
|
call map_get(map_a,idx,tmp)
|
|
if (tmp /= 0.d0) then
|
|
a = a+1
|
|
a_array(1,a,l-l_start+1) = i
|
|
a_array(2,a,l-l_start+1) = j
|
|
a_array(3,a,l-l_start+1) = k
|
|
a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
a_array(1,1,l-l_start+1) = a
|
|
print *, l
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO SCHEDULE(dynamic)
|
|
do d=d_start,d_end
|
|
U = 0.d0
|
|
do l=l_start,l_end
|
|
if (dabs(matrix_B(l,d)) < 1.d-10) then
|
|
cycle
|
|
endif
|
|
print *, d, l
|
|
|
|
allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
|
|
V(a_start:a_end, k_start:k_end, j_start:j_end) )
|
|
|
|
T = 0.d0
|
|
do a=2,a_array(1,1,l-l_start+1)
|
|
i = a_array(1,a,l-l_start+1)
|
|
j = a_array(2,a,l-l_start+1)
|
|
k = a_array(3,a,l-l_start+1)
|
|
T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
|
|
enddo
|
|
|
|
call DGEMM('T','N', (a_end-a_start+1), &
|
|
(k_end-k_start+1)*(j_end-j_start+1), &
|
|
(i_end-i_start+1), 1.d0, &
|
|
matrix_B(i_start,a_start), size(matrix_B,1), &
|
|
T(i_start,k_start,j_start), size(T,1), 0.d0, &
|
|
V(a_start,k_start,j_start), size(V, 1) )
|
|
|
|
deallocate(T)
|
|
allocate( T(a_start:a_end, k_start:k_end, b_start:d) )
|
|
|
|
call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
|
|
(b_end-b_start+1), &
|
|
(j_end-j_start+1), 1.d0, &
|
|
V(a_start,k_start,j_start), size(V,1)*size(V,2), &
|
|
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
|
|
T(a_start,k_start,b_start), size(T,1)*size(T,2) )
|
|
|
|
deallocate(V)
|
|
|
|
do b=b_start,b_end
|
|
call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
|
|
(k_end-k_start+1), matrix_B(l, d), &
|
|
T(a_start,k_start,b), size(T,1), &
|
|
matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
|
|
U(a_start,c_start,b), size(U,1) )
|
|
enddo
|
|
|
|
deallocate(T)
|
|
|
|
enddo
|
|
|
|
idx = 0_8
|
|
do b=b_start,b_end
|
|
do c=c_start,c_end
|
|
do a=a_start,a_end
|
|
if (dabs(U(a,c,b)) < 1.d-15) then
|
|
cycle
|
|
endif
|
|
idx = idx+1_8
|
|
call bielec_integrals_index(a,b,c,d,key(idx))
|
|
value(idx) = U(a,c,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP CRITICAL
|
|
call map_append(map_c, key, value, idx)
|
|
call map_sort(map_c)
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
deallocate(key,value)
|
|
!$OMP END PARALLEL
|
|
|
|
call munmap( &
|
|
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer)
|
|
|
|
end
|