diff --git a/plugins/FourIdx/four_index.irp.f b/plugins/FourIdx/four_index.irp.f index fcdad326..01197eae 100644 --- a/plugins/FourIdx/four_index.irp.f +++ b/plugins/FourIdx/four_index.irp.f @@ -59,16 +59,16 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & !$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) ) + allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) - !$OMP DO + !$OMP DO SCHEDULE(static,1) do d=d_start,d_end U = 0.d0 - print *, d do l=1,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) ) @@ -79,11 +79,16 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & 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 - + do j=j_start,j_end + do k=k_start,k_end + do i=k+1,i_end + T(i, k,j) = T(k, i,j) + enddo + enddo + enddo call DGEMM('T','N', (a_end-a_start+1), & (k_end-k_start+1)*(j_end-j_start+1), & @@ -93,10 +98,10 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & V(a_start,k_start,j_start), size(V, 1) ) deallocate(T) - allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) ) + 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), & + (d-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, & @@ -104,28 +109,22 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & 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 - call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), & - (k_end-k_start+1), 1.d0, & - T(a_start,k_start,b), size(T,1), & - matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, & - V(a_start,c_start,b), size(V,1) ) + do b=b_start,d + call DGEMM('N','N', (b-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,k_start), size(matrix_B,1), 1.d0, & + U(a_start,c_start,b), size(U,1) ) enddo - U = U + V*matrix_B(l, d) - deallocate(T,V) + deallocate(T) 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) + do b=b_start,d + do c=c_start,c_end + do a=a_start,min(b,c) if (dabs(U(a,c,b)) < 1.d-15) then cycle endif