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(:,:) call dgemm('N','T', & spin_occ_num, spin_vir_num, spin_vir_num, & 1.d0, t1_cc, size(t1_cc,1), & c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1), & 1.d0, r1_cc, size(r1_cc,1)) call dgemm('T','N', & spin_occ_num, spin_vir_num, spin_occ_num, & -1.d0, c_spin_fock_matrix_mo_oo, size(c_spin_fock_matrix_mo_oo,1),& t1_cc, size(t1_cc,1), & 1.d0, r1_cc, size(r1_cc,1)) call dgemv('T', spin_occ_num*spin_vir_num, & spin_occ_num*spin_vir_num, & 1.d0, t2_cc2, spin_occ_num*spin_vir_num, & c_spin_fock_matrix_mo_ov, 1, & 1.d0, r1_cc, 1) do f=1,spin_vir_num do a=1,spin_vir_num do i=1,spin_occ_num do n=1,spin_occ_num r1_cc(i,a) = r1_cc(i,a) - t1_cc(n,f)*OVOV(n,a,i,f) end do end do end do end do call dgemv('T', spin_occ_num*spin_vir_num, & spin_occ_num*spin_vir_num, & -1.d0, OVOV, spin_occ_num*spin_vir_num, & t1_cc, 1, & 1.d0, r1_cc, 1) do e=1,spin_vir_num do f=1,spin_vir_num call dgemm('N','N', & spin_occ_num, spin_vir_num, spin_occ_num, & -0.5d0, t2_cc(1,1,e,f), spin_occ_num, & OVVV(1,1,e,f), spin_occ_num, & 1.d0, r1_cc, spin_occ_num) enddo enddo call dgemm('T','N', & spin_occ_num, spin_vir_num, spin_occ_num*spin_occ_num*spin_vir_num, & -0.5d0, OOVO, spin_occ_num*spin_occ_num*spin_vir_num, & t2_cc, spin_occ_num*spin_occ_num*spin_vir_num, & 1.d0, r1_cc, spin_occ_num) ! Final expression for t1 residue r1_cc(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1_cc(:,:) END_PROVIDER