qp_plugins_scemama/devel/cc/form_r1_nc.irp.f

subroutine form_r1_nc(Fov,cFoo,cFov,cFvv,r1)

! Form residues for t1 in non-canonical CCSD

  implicit none

! Input variables

  double precision,intent(in)   :: Fov(spin_occ_num,spin_vir_num)

  double precision,intent(in)   :: cFoo(spin_occ_num,spin_occ_num)
  double precision,intent(in)   :: cFov(spin_occ_num,spin_vir_num)
  double precision,intent(in)   :: cFvv(spin_vir_num,spin_vir_num)

! Local variables

  integer                       :: i,j,m,n
  integer                       :: a,b,e,f

! Output variables

  double precision,intent(out)  :: r1(spin_occ_num,spin_vir_num)

  r1(:,:) = Fov(:,:)

  do i=1,spin_occ_num
    do a=1,spin_vir_num

      do e=1,spin_vir_num
        r1(i,a) = r1(i,a) + t1_cc(i,e)*cFvv(a,e)
      end do

      do m=1,spin_occ_num
        r1(i,a) = r1(i,a) - t1_cc(m,a)*cFoo(m,i)
      end do

      do m=1,spin_occ_num
        do e=1,spin_vir_num
          r1(i,a) = r1(i,a) + t2_cc(i,m,a,e)*cFov(m,e)
        end do
      end do

      do n=1,spin_occ_num
        do f=1,spin_vir_num
          r1(i,a) = r1(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(i,a) = r1(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(i,a) = r1(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(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1(:,:)

end subroutine form_r1_nc