BEGIN_PROVIDER [ double precision, EcCCSD ] implicit none BEGIN_DOC ! CCSD correlation energy in non-canonical form END_DOC ! Local variables integer :: i,j,a,b EcCCSD = 0d0 ! Singles contribution do i=1,spin_occ_num do a=1,spin_vir_num EcCCSD = EcCCSD + spin_fock_matrix_mo_ov(i,a)*t1_cc(i,a) end do end do ! Doubles contribution do i=1,spin_occ_num do j=1,spin_occ_num do a=1,spin_vir_num do b=1,spin_vir_num EcCCSD = EcCCSD & + 0.5d0*OOVV(i,j,a,b)*t1_cc(i,a)*t1_cc(j,b) & + 0.25d0*OOVV(i,j,a,b)*t2_cc(i,j,a,b) end do end do end do end do END_PROVIDER