diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index e960d47d..c5c15fb3 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -162,78 +162,97 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) double precision, intent(out) :: W_abc(nO,nO,nO) integer :: l,i,j,k,d - double precision, allocatable, dimension(:,:,:) :: W_ikj, X + double precision, allocatable, dimension(:,:,:) :: W_ikj + double precision, allocatable :: X(:,:,:,:) allocate(W_ikj(nO,nO,nO)) - allocate(X(nV,nO,nO)) + allocate(X(nV,nO,nO,2)) - W_abc = 0.d0 - W_ikj = 0.d0 + do k=1,nO + do i=1,nO + do d=1,nV + X(d,i,k,1) = T_voov(d,k,i,c) +! X(d,i,j,2) = T_voov(d,j,i,b) + X(d,i,k,2) = T_voov(d,k,i,b) +! X(d,j,k,1) = T_voov(d,k,j,c) + enddo + enddo + enddo ! X_vovv(d,i,c,a) * T_voov(d,j,k,b) : i jk + call dgemm('T','N', nO, nO*nO, nV, 1.d0, & X_vovv(1,1,c,a), nV, T_voov(1,1,1,b), nV, 0.d0, W_abc, nO) ! T_voov(d,i,j,a) * X_vovv(d,k,b,c) : ij k + call dgemm('T','N', nO*nO, nO, nV, 1.d0, & T_voov(1,1,1,a), nV, X_vovv(1,1,b,c), nV, 1.d0, W_abc, nO*nO) -! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j - !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d) - do k=1,nO - do i=1,nO - do d=1,nV - X(d,i,k) = T_voov(d,k,i,c) - enddo - enddo - enddo - !$OMP END PARALLEL DO - - call dgemm('T','N', nO*nO, nO, nV, 1.d0, & - X(1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO) - ! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji - !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d) - do j=1,nO - do i=1,nO - do d=1,nV - X(d,i,j) = T_voov(d,j,i,b) - enddo - enddo - enddo - !$OMP END PARALLEL DO call dgemm('T','N', nO*nO, nO, nV, 1.d0, & - X(1,1,1), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO) + X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO) + +! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj + + call dgemm('T','N', nO, nO*nO, nV, 1.d0, & + X_vovv(1,1,b,a), nV, X(1,1,1,1), nV, 1.d0, W_abc, nO) + +! T_voov(d,k,i,c) * X_vovv(d,j,a,b) : ki j + + call dgemm('T','N', nO*nO, nO, nV, 1.d0, & + X(1,1,1,1), nV, X_vovv(1,1,a,b), nV, 0.d0, W_ikj, nO*nO) ! T_voov(d,i,k,a) * X_vovv(d,j,c,b) : ik j call dgemm('T','N', nO*nO, nO, nV, 1.d0, & T_voov(1,1,1,a), nV, X_vovv(1,1,c,b), nV, 1.d0, W_ikj, nO*nO) -! X_vovv(d,i,b,a) * T_voov(d,k,j,c) : i kj - !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,k,d) + deallocate(X) + + allocate(X(nO,nO,nO,2)) + do k=1,nO do j=1,nO - do d=1,nV - X(d,j,k) = T_voov(d,k,j,c) + do l=1,nO + X(l,j,k,1) = X_ooov(l,k,j,b) +! X(l,i,j,2) = X_ooov(l,j,i,a) + X(l,j,k,2) = X_ooov(l,k,j,a) +! X(l,i,k,2) = X_ooov(l,k,i,a) enddo enddo enddo - !$OMP END PARALLEL DO - - call dgemm('T','N', nO, nO*nO, nV, 1.d0, & - X_vovv(1,1,b,a), nV, X(1,1,1), nV, 1.d0, W_abc, nO) - ! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk -! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj -! - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) : k ij -! - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) : k ji -! - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) : j ki -! - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) : j ik + call dgemm('T','N', nO, nO*nO, nO, -1.d0, & + T_oovv(1,1,a,b), nO, X_ooov(1,1,1,c), nO, 1.d0, W_abc, nO) + +! - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) : i kj + + call dgemm('T','N', nO, nO*nO, nO, -1.d0, & + T_oovv(1,1,a,c), nO, X(1,1,1,1), nO, 1.d0, W_abc, nO) + +! - X_ooov(l,i,j,b) * T_oovv(l,k,c,a) : ij k + + call dgemm('T','N', nO*nO, nO, nO, -1.d0, & + X_ooov(1,1,1,b), nO, T_oovv(1,1,c,a), nO, 1.d0, W_abc, nO*nO) + +! - X_ooov(l,j,i,a) * T_oovv(l,k,c,b) : ji k + + call dgemm('T','N', nO*nO, nO, nO, -1.d0, & + X(1,1,1,2), nO, T_oovv(1,1,c,b), nO, 1.d0, W_abc, nO*nO) + +! - X_ooov(l,k,i,a) * T_oovv(l,j,b,c) : ki j + + call dgemm('T','N', nO*nO, nO, nO, -1.d0, & + X(1,1,1,2), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj, nO*nO) + +! - X_ooov(l,i,k,c) * T_oovv(l,j,b,a) : ik j + + call dgemm('T','N', nO*nO, nO, nO, -1.d0, & + X_ooov(1,1,1,c), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj, nO*nO) - !$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j,k) do k=1,nO do j=1,nO do i=1,nO @@ -241,33 +260,6 @@ subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) enddo enddo enddo - !$OMP END PARALLEL DO - - !$OMP PARALLEL & - !$OMP SHARED(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) & - !$OMP PRIVATE(i,j,k,d,l) & - !$OMP DEFAULT(NONE) - - !$OMP DO collapse(3) - do k = 1, nO - do j = 1, nO - do i = 1, nO - - do l = 1, nO - W_abc(i,j,k) = W_abc(i,j,k) & - - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) & - - T_oovv(l,i,a,c) * X_ooov(l,k,j,b) & ! bc kj - - T_oovv(l,k,c,a) * X_ooov(l,i,j,b) & ! prev ac ik - - T_oovv(l,k,c,b) * X_ooov(l,j,i,a) & ! prev ab ij - - T_oovv(l,j,b,c) * X_ooov(l,k,i,a) & ! prev bc kj - - T_oovv(l,j,b,a) * X_ooov(l,i,k,c) ! prev ac ik - enddo - - enddo - enddo - enddo - !$OMP END DO - !$OMP END PARALLEL end @@ -287,15 +279,9 @@ implicit none integer :: i,j,k - !$OMP PARALLEL & - !$OMP SHARED(nO,nV,a,b,c,T_ov,X_oovv,W,V) & - !$OMP PRIVATE(i,j,k) & - !$OMP DEFAULT(NONE) - !$OMP DO collapse(2) do k = 1, nO do j = 1, nO do i = 1, nO - !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) & V(i,j,k) = W(i,j,k) & + X_oovv(j,k,b,c) * T_ov(i,a) & + X_oovv(i,k,a,c) * T_ov(j,b) & @@ -303,8 +289,6 @@ implicit none enddo enddo enddo - !$OMP END DO - !$OMP END PARALLEL end