diff --git a/plugins/FourIdx/four_index.irp.f b/plugins/FourIdx/four_index.irp.f index e9e6e9c0..fcdad326 100644 --- a/plugins/FourIdx/four_index.irp.f +++ b/plugins/FourIdx/four_index.irp.f @@ -30,7 +30,10 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & 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 ) @@ -50,42 +53,40 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & ASSERT (LDB >= k_max) ASSERT (LDB >= l_max) + !$OMP PARALLEL DEFAULT(PRIVATE) SHARED( & + !$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, & + !$OMP map_a,map_c,matrix_B) allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) allocate( U(a_start:a_end, b_start:b_end, c_start:c_end) ) + !$OMP DO do d=d_start,d_end U = 0.d0 print *, d - do l=l_start,l_end + do l=1,l_end if (dabs(matrix_B(l,d)) < 1.d-10) then cycle endif - allocate( T(i_start:i_end, k_start:k_end, j_start:j_end) ) + 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) ) do k=k_start,k_end do j=j_start,j_end - do i=i_start,i_end + do i=i_start,k call bielec_integrals_index(i,j,k,l,idx) call map_get(map_a,idx,tmp) T(i, k,j) = tmp + T(k, i,j) = tmp enddo enddo enddo - allocate( V(a_start:a_end, k_start:k_end, j_start:j_end) ) -! 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(a, k,j) = V(a, k,j) + T(i, k,j)*matrix_B(i, a) -! enddo -! enddo -! enddo -! enddo - call DGEMM('T','N', (a_end-a_start+1), (k_end-k_start+1)*(j_end-j_start+1),& + 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, & @@ -94,50 +95,16 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & deallocate(T) allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) ) -! V = 0.d0 -! do a=a_start,a_end -! do k=k_start,k_end -! do b=b_start,b_end -! do j=j_start,j_end -! V(a,k, b) = V(a,k, b) + T(a,k, j)*matrix_B(j, b) -! enddo -! enddo -! enddo -! enddo - 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) ) + 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) - allocate( V(a_start:a_end, k_start:k_end, b_start:b_end) ) - V = T - deallocate(T) - allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) ) - do b=b_start,b_end - do a=a_start,a_end - do k=k_start,k_end - T(a, k,b) = V(a, k,b) - enddo - enddo - enddo - - deallocate(V) allocate( V(a_start:a_end, b_start:b_end, c_start:c_end) ) - -! V = 0.d0 -! do b=b_start,b_end -! do c=c_start,c_end -! do a=a_start,a_end -! do k=k_start,k_end -! V(a,b,c) = V(a,b,c) + T(a,k ,b)*matrix_B(k, c) -! enddo -! enddo -! enddo -! enddo - V = 0.d0 do b=b_start,b_end call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), & @@ -147,22 +114,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & V(a_start,c_start,b), size(V,1) ) enddo - - deallocate(T) U = U + V*matrix_B(l, d) - -! do a=a_start,a_end -! do b=b_start,b_end -! do c=c_start,c_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 - - deallocate(V) + deallocate(T,V) enddo @@ -182,11 +135,16 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & enddo enddo enddo + !$OMP CRITICAL call map_append(map_c, key, value, idx) call map_sort(map_c) call map_unique(map_c) + !$OMP END CRITICAL enddo + !$OMP END DO + deallocate(key,value) + !$OMP END PARALLEL end