BEGIN_PROVIDER [ double precision, r1_cc, (spin_occ_num,spin_vir_num) ] implicit none BEGIN_DOC ! Residues for t1 in non-canonical CCSD END_DOC integer :: i,j,m,n integer :: a,b,e,f r1_cc(:,:) = spin_fock_matrix_mo_ov(:,:) do i=1,spin_occ_num do a=1,spin_vir_num do e=1,spin_vir_num r1_cc(i,a) = r1_cc(i,a) + t1_cc(i,e)*c_spin_fock_matrix_mo_vv(a,e) end do do m=1,spin_occ_num r1_cc(i,a) = r1_cc(i,a) - t1_cc(m,a)*c_spin_fock_matrix_mo_oo(m,i) end do do m=1,spin_occ_num do e=1,spin_vir_num r1_cc(i,a) = r1_cc(i,a) + t2_cc(i,m,a,e)*c_spin_fock_matrix_mo_ov(m,e) end do end do do n=1,spin_occ_num do f=1,spin_vir_num r1_cc(i,a) = r1_cc(i,a) - t1_cc(n,f)*OVOV(n,a,i,f) end do end do do m=1,spin_occ_num do e=1,spin_vir_num do f=1,spin_vir_num r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(i,m,e,f)*OVVV(m,a,e,f) end do end do end do do m=1,spin_occ_num do n=1,spin_occ_num do e=1,spin_vir_num r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(m,n,a,e)*OOVO(n,m,e,i) end do end do end do end do end do ! Final expression for t1 residue r1_cc(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1_cc(:,:) END_PROVIDER