diff --git a/plugins/FourIdx/four_index.irp.f b/plugins/FourIdx/four_index.irp.f index eba99f2c..e9e6e9c0 100644 --- a/plugins/FourIdx/four_index.irp.f +++ b/plugins/FourIdx/four_index.irp.f @@ -50,11 +50,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & 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) ) + 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) ) do d=d_start,d_end U = 0.d0 @@ -63,62 +60,109 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & 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) ) + 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 + T(i, k,j) = 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)* + 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),& + (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: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) ) + + 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) ) - 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 + 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 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 + 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) ) enddo - do c=c_start,c_end - do b=b_start,b_end - do a=a_start,a_end + + 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 +! U(a,b,c) = U(a,b,c) + V(a,b,c) * matrix_B(l, d) +! enddo +! enddo +! enddo + + deallocate(V) enddo @@ -129,12 +173,12 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & ! 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 + 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,b,c) + value(idx) = U(a,c,b) enddo enddo enddo @@ -143,5 +187,6 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & call map_unique(map_c) enddo + deallocate(key,value) end