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 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(:) 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) allocate( T(i_min:i_max,j_min:j_max,k_min:k_max), & U(i_min:i_max,j_min:j_max,k_min:k_max), & V(i_min:i_max,j_min:j_max,k_min:k_max), & key(i_max*j_max*k_max), & value(i_max*j_max*k_max) ) do d=d_start,d_end U = 0.d0 print *, d do l=l_start,l_end if (dabs(matrix_B(l,d)) < 1.d-10) then cycle endif do k=k_start,k_end do j=j_start,j_end do i=i_start,i_end call bielec_integrals_index(i,j,k,l,idx) call map_get(map_a,idx,tmp) T(i,j,k) = tmp enddo enddo enddo V = 0.d0 do a=a_start,a_end do k=k_start,k_end do j=j_start,j_end do i=i_start,i_end V(j,k,a) = V(j,k,a) + T(i,j,k)*matrix_B(i,a) enddo enddo enddo enddo ! call DGEMM('T','N', (j_end-j_start+1),(k_end-k_start+1), & ! (i_end-i_start+1), 1.d0, & ! T, size(T,1)* T = 0.d0 do b=b_start,b_end do a=a_start,a_end do k=k_start,k_end do j=j_start,j_end T(k,a,b) = T(k,a,b) + V(j,k,a)*matrix_B(j,b) enddo enddo enddo enddo V = 0.d0 do c=c_start,c_end do b=b_start,b_end do a=a_start,a_end do k=k_start,k_end V(a,b,c) = V(a,b,c) + T(k,a,b)*matrix_B(k,c) enddo enddo enddo enddo do c=c_start,c_end do b=b_start,b_end do a=a_start,a_end ! do c=c_start,c_end ! do b=b_start,d ! do a=a_start,min(b,c) U(a,b,c) = U(a,b,c) + V(a,b,c) * matrix_B(l,d) enddo enddo enddo enddo idx = 0_8 do c=c_start,c_end do b=b_start,b_end do a=a_start,a_end ! do c=c_start,c_end ! do b=b_start,d ! do a=a_start,min(b,c) if (dabs(U(a,b,c)) < 1.d-15) then cycle endif idx = idx+1_8 call bielec_integrals_index(a,b,c,d,key(idx)) value(idx) = U(a,b,c) enddo enddo enddo call map_append(map_c, key, value, idx) call map_sort(map_c) call map_unique(map_c) enddo end