diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index 8b6db915..7f334a37 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -115,11 +115,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) do a = 1, nV e = 0d0 delta_abc = f_v(a) + f_v(b) + f_v(c) - call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) - call form_w_abc(nO,nV,c,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_cba) - call form_w_abc(nO,nV,b,c,a,T_voov,T_oovv,X_vovv,X_ooov,W_bca) - call form_w_abc(nO,nV,c,a,b,T_voov,T_oovv,X_vovv,X_ooov,W_cab) - + call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab) call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba) do i = 1, nO do j = 1, nO @@ -147,112 +143,135 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) end -subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc) +subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab) implicit none integer, intent(in) :: nO,nV,a,b,c - !double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV) double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV) double precision, intent(out) :: W_abc(nO,nO,nO) + double precision, intent(out) :: W_cba(nO,nO,nO) + double precision, intent(out) :: W_bca(nO,nO,nO) + double precision, intent(out) :: W_cab(nO,nO,nO) integer :: l,i,j,k,d - double precision, allocatable, dimension(:,:,:) :: W_ikj + double precision, allocatable, dimension(:,:,:,:) :: W_ikj double precision, allocatable :: X(:,:,:,:) - allocate(W_ikj(nO,nO,nO)) - allocate(X(nV,nO,nO,2)) + allocate(W_ikj(nO,nO,nO,4)) + allocate(X(nV,nO,nO,3)) 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) + X(d,i,k,3) = T_voov(d,k,i,a) 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) + 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) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, T_voov(1,1,1,b), nV, 0.d0, W_cba, nO) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,b), nV, T_voov(1,1,1,c), nV, 0.d0, W_bca, nO) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, T_voov(1,1,1,a), nV, 0.d0, W_cab, 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) + 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) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_cba, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,c,a), nV, 1.d0, W_bca, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_cab, nO*nO) + ! X_vovv(d,k,a,c) * T_voov(d,j,i,b) : k ji - call dgemm('T','N', nO*nO, nO, nV, 1.d0, & - X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,a,c), nV, 1.d0, W_abc, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 1.d0, W_cba, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,1), nV, X_vovv(1,1,b,a), nV, 1.d0, W_bca, nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 1.d0, W_cab, 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) + 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) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,b,c), nV, X(1,1,1,3), nV, 1.d0, W_cba, nO) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,c,b), nV, X(1,1,1,3), nV, 1.d0, W_bca, nO) + call dgemm('T','N', nO, nO*nO, nV, 1.d0, X_vovv(1,1,a,c), nV, X(1,1,1,2), nV, 1.d0, W_cab, 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) + 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(1,1,1,1), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,c,b), nV, 0.d0, W_ikj(1,1,1,2), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,3), nV, X_vovv(1,1,b,c), nV, 0.d0, W_ikj(1,1,1,3), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, X(1,1,1,2), nV, X_vovv(1,1,c,a), nV, 0.d0, W_ikj(1,1,1,4), 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) + 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(1,1,1,1), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,a,b), nV, 1.d0, W_ikj(1,1,1,2), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,b), nV, X_vovv(1,1,a,c), nV, 1.d0, W_ikj(1,1,1,3), nO*nO) + call dgemm('T','N', nO*nO, nO, nV, 1.d0, T_voov(1,1,1,c), nV, X_vovv(1,1,b,a), nV, 1.d0, W_ikj(1,1,1,4), nO*nO) deallocate(X) - allocate(X(nO,nO,nO,2)) + allocate(X(nO,nO,nO,3)) do k=1,nO do j=1,nO 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) + X(l,j,k,3) = X_ooov(l,k,j,c) enddo enddo enddo ! - T_oovv(l,i,a,b) * X_ooov(l,j,k,c) : i jk - 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) + 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) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X_ooov(1,1,1,a), nO, 1.d0, W_cba, nO) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,c), nO, X_ooov(1,1,1,a), nO, 1.d0, W_bca, nO) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X_ooov(1,1,1,b), nO, 1.d0, W_cab, 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) + 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) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,a), nO, X(1,1,1,1), nO, 1.d0, W_cba, nO) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,b,a), nO, X(1,1,1,3), nO, 1.d0, W_bca, nO) + call dgemm('T','N', nO, nO*nO, nO, -1.d0, T_oovv(1,1,c,b), nO, X(1,1,1,2), nO, 1.d0, W_cab, 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) + 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) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_cba, nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,c), nO, T_oovv(1,1,a,b), nO, 1.d0, W_bca, nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_cab, 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) + 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) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_cba, nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,a,c), nO, 1.d0, W_bca, nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_cab, 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) + 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(1,1,1,1), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,b,a), nO, 1.d0, W_ikj(1,1,1,2), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,1), nO, T_oovv(1,1,c,a), nO, 1.d0, W_ikj(1,1,1,3), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X(1,1,1,3), nO, T_oovv(1,1,a,b), nO, 1.d0, W_ikj(1,1,1,4), 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) + 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(1,1,1,1), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,b,c), nO, 1.d0, W_ikj(1,1,1,2), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,a), nO, T_oovv(1,1,c,b), nO, 1.d0, W_ikj(1,1,1,3), nO*nO) + call dgemm('T','N', nO*nO, nO, nO, -1.d0, X_ooov(1,1,1,b), nO, T_oovv(1,1,a,c), nO, 1.d0, W_ikj(1,1,1,4), nO*nO) do k=1,nO do j=1,nO do i=1,nO - W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j) + W_abc(i,j,k) = W_abc(i,j,k) + W_ikj(i,k,j,1) + W_cba(i,j,k) = W_cba(i,j,k) + W_ikj(i,k,j,2) + W_bca(i,j,k) = W_bca(i,j,k) + W_ikj(i,k,j,3) + W_cab(i,j,k) = W_cab(i,j,k) + W_ikj(i,k,j,4) enddo enddo enddo