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73 lines
1.6 KiB
Fortran
73 lines
1.6 KiB
Fortran
subroutine form_r1_nc(Fov,cFoo,cFov,cFvv,r1)
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! Form residues for t1 in non-canonical CCSD
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implicit none
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! Input variables
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double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: cFoo(spin_occ_num,spin_occ_num)
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double precision,intent(in) :: cFov(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: cFvv(spin_vir_num,spin_vir_num)
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! Local variables
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integer :: i,j,m,n
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integer :: a,b,e,f
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! Output variables
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double precision,intent(out) :: r1(spin_occ_num,spin_vir_num)
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r1(:,:) = Fov(:,:)
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do i=1,spin_occ_num
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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r1(i,a) = r1(i,a) + t1_cc(i,e)*cFvv(a,e)
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end do
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do m=1,spin_occ_num
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r1(i,a) = r1(i,a) - t1_cc(m,a)*cFoo(m,i)
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end do
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do m=1,spin_occ_num
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do e=1,spin_vir_num
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r1(i,a) = r1(i,a) + t2_cc(i,m,a,e)*cFov(m,e)
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end do
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end do
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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r1(i,a) = r1(i,a) - t1_cc(n,f)*OVOV(n,a,i,f)
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end do
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end do
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do m=1,spin_occ_num
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do e=1,spin_vir_num
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do f=1,spin_vir_num
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r1(i,a) = r1(i,a) - 0.5d0*t2_cc(i,m,e,f)*OVVV(m,a,e,f)
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end do
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end do
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end do
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do m=1,spin_occ_num
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do n=1,spin_occ_num
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do e=1,spin_vir_num
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r1(i,a) = r1(i,a) - 0.5d0*t2_cc(m,n,a,e)*OOVO(n,m,e,i)
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end do
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end do
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end do
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end do
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end do
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! Final expression for t1 residue
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r1(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1(:,:)
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end subroutine form_r1_nc
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