290 lines
9.1 KiB
Fortran
290 lines
9.1 KiB
Fortran
subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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i_start, j_start, k_start, l_start, &
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i_end , j_end , k_end , l_end , &
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a_start, b_start, c_start, d_start, &
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a_end , b_end , c_end , d_end )
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implicit none
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use map_module
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use mmap_module
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BEGIN_DOC
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! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
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! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
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! Loops run over *_start->*_end
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END_DOC
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type(map_type), intent(in) :: map_a
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type(map_type), intent(inout) :: map_c
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integer, intent(in) :: LDB
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double precision, intent(in) :: matrix_B(LDB,*)
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integer, intent(in) :: i_start, j_start, k_start, l_start
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integer, intent(in) :: i_end , j_end , k_end , l_end
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integer, intent(in) :: a_start, b_start, c_start, d_start
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integer, intent(in) :: a_end , b_end , c_end , d_end
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double precision, allocatable :: T(:,:), U(:,:,:), V(:,:)
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double precision, allocatable :: T2d(:,:), V2d(:,:)
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integer :: i_max, j_max, k_max, l_max
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integer :: i_min, j_min, k_min, l_min
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integer :: i, j, k, l, ik, ll
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integer :: l_start_block, l_end_block, l_block
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integer :: a, b, c, d
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double precision, external :: get_ao_bielec_integral
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integer*8 :: ii
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integer(key_kind) :: idx
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real(integral_kind) :: tmp
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integer(key_kind), allocatable :: key(:)
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real(integral_kind), allocatable :: value(:)
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integer*8, allocatable :: l_pointer(:)
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ASSERT (k_start == i_start)
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ASSERT (l_start == j_start)
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ASSERT (a_start == c_start)
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ASSERT (b_start == d_start)
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i_min = min(i_start,a_start)
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i_max = max(i_end ,a_end )
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j_min = min(j_start,b_start)
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j_max = max(j_end ,b_end )
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k_min = min(k_start,c_start)
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k_max = max(k_end ,c_end )
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l_min = min(l_start,d_start)
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l_max = max(l_end ,d_end )
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ASSERT (0 < i_max)
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ASSERT (0 < j_max)
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ASSERT (0 < k_max)
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ASSERT (0 < l_max)
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ASSERT (LDB >= i_max)
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ASSERT (LDB >= j_max)
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ASSERT (LDB >= k_max)
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ASSERT (LDB >= l_max)
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integer*4, allocatable :: a_array_ik(:)
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integer*4, allocatable :: a_array_j(:)
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double precision, allocatable :: a_array_value(:)
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integer*8 :: new_size
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new_size = max(1024_8, 5_8 * map_a % n_elements )
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allocate(a_array_ik(new_size), a_array_j(new_size), a_array_value(new_size))
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integer :: ipass, npass
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integer*8 :: tempspace
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
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npass = 1
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l_block = (l_end-l_start)/npass
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ipass = 0
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do l_start_block = l_start, l_end, l_block
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ipass = ipass+1
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print *, 'Pass ', ipass
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l_end_block = min(l_end, l_start_block+l_block-1)
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allocate(l_pointer(l_start_block:l_end_block+1), value((i_max*k_max)) )
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ii = 1_8
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx)
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do l=l_start_block,l_end_block
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!$OMP SINGLE
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l_pointer(l) = ii
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!$OMP END SINGLE
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do j=j_start,j_end
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!$OMP DO SCHEDULE(static,16)
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do k=k_start,k_end
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do i=i_start,k
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ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 )
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map_a,idx,value(ik))
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enddo
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enddo
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!$OMP END DO
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!$OMP SINGLE
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ik=0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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tmp=value(ik)
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if (tmp /= 0.d0) then
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a_array_ik(ii) = ik
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a_array_j(ii) = j
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a_array_value(ii) = tmp
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ii=ii+1_8
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endif
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enddo
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enddo
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!$OMP END SINGLE
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enddo
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enddo
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!$OMP SINGLE
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a_array_ik(ii) = 0
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a_array_j(ii) = 0
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a_array_value(ii) = 0.d0
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l_pointer(l_end_block+1) = ii
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!$OMP END SINGLE
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!$OMP END PARALLEL
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deallocate(value)
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!INPUT DATA
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!open(unit=10,file='INPUT',form='UNFORMATTED')
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!write(10) i_start, j_start, i_end, j_end
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!write(10) a_start, b_start, a_end, b_end
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!write(10) LDB, mo_tot_num
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!write(10) matrix_B(1:LDB,1:mo_tot_num)
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!idx=size(a_array)
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!write(10) idx
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!write(10) a_array
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!write(10) l_pointer
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!close(10)
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!open(unit=10,file='OUTPUT',form='FORMATTED')
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! END INPUT DATA
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!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value,&
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!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
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!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start_block,l_end_block,&
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_c,matrix_B,l_pointer) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
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!$OMP a,b,c,d,tmp,T2d,V2d,ii)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
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V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
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V(i_start:i_end, k_start:k_end), &
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T(k_start:k_end, a_start:a_end))
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!$OMP DO SCHEDULE(dynamic)
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do d=d_start,d_end
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U = 0.d0
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do l=l_start_block,l_end_block
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if (dabs(matrix_B(l,d)) < 1.d-10) then
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cycle
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endif
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ii=l_pointer(l)
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do j=j_start,j_end
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!DIR$ VECTOR NONTEMPORAL
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T2d(:,j) = 0.d0
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!DIR$ IVDEP
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do while (j == a_array_j(ii))
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T2d(a_array_ik(ii),j) = a_array_value(ii)
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ii = ii + 1_8
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enddo
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enddo
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call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),&
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(d-b_start+1), &
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(j_end-j_start+1), 1.d0, &
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T2d(1,j_start), size(T2d,1), &
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matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
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V2d(1,b_start), size(V2d,1) )
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do b=b_start,d
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ik = 0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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V(i,k) = V2d(ik,b)
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enddo
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enddo
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! T = 0.d0
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! do a=a_start,b
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! do k=k_start,k_end
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! do i=i_start,k
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! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a)
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! enddo
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! do i=k+1,i_end
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! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a)
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! enddo
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! enddo
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! enddo
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call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), &
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1.d0, &
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V(i_start,k_start), size(V,1), &
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matrix_B(i_start,a_start), size(matrix_B,1),0.d0, &
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T(k_start,a_start), size(T,1) )
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! do c=c_start,b
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! do a=a_start,c
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! do k=k_start,k_end
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! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
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! enddo
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! enddo
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! enddo
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call DGEMM('T','N', (b-a_start+1), (b-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(k_start,a_start), size(T,1), &
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matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
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U(a_start,c_start,b), size(U,1) )
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! do c=b+1,c_end
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! do a=a_start,b
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! do k=k_start,k_end
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! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
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! enddo
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! enddo
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! enddo
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if (b < b_end) then
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call DGEMM('T','N', (b-a_start+1), (c_end-b), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(k_start,a_start), size(T,1), &
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matrix_B(k_start,b+1), size(matrix_B,1), 1.d0, &
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U(a_start,b+1,b), size(U,1) )
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endif
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enddo
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enddo
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idx = 0_8
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do b=b_start,d
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do c=c_start,c_end
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do a=a_start,min(b,c)
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if (dabs(U(a,c,b)) < 1.d-15) then
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cycle
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endif
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idx = idx+1_8
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call bielec_integrals_index(a,b,c,d,key(idx))
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value(idx) = U(a,c,b)
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enddo
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enddo
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enddo
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!$OMP CRITICAL
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call map_update(map_c, key, value, idx,1.d-15)
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!$OMP END CRITICAL
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!WRITE OUTPUT
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! OMP CRITICAL
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!print *, d
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!do b=b_start,d
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! do c=c_start,c_end
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! do a=a_start,min(b,c)
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! if (dabs(U(a,c,b)) < 1.d-15) then
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! cycle
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! endif
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! write(10,*) d,c,b,a,U(a,c,b)
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! enddo
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! enddo
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!enddo
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! OMP END CRITICAL
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!END WRITE OUTPUT
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enddo
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!$OMP END DO
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deallocate(key,value,V,T)
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!$OMP END PARALLEL
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call map_merge(map_c)
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deallocate(l_pointer)
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enddo
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deallocate(a_array_ik,a_array_j,a_array_value)
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end
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