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59 lines
1.4 KiB
Fortran
59 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, r1_cc, (spin_occ_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Residues for t1 in non-canonical CCSD
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END_DOC
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integer :: i,j,m,n
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integer :: a,b,e,f
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r1_cc(:,:) = spin_fock_matrix_mo_ov(:,:)
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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_cc(i,a) = r1_cc(i,a) + t1_cc(i,e)*c_spin_fock_matrix_mo_vv(a,e)
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end do
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do m=1,spin_occ_num
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r1_cc(i,a) = r1_cc(i,a) - t1_cc(m,a)*c_spin_fock_matrix_mo_oo(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_cc(i,a) = r1_cc(i,a) + t2_cc(i,m,a,e)*c_spin_fock_matrix_mo_ov(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_cc(i,a) = r1_cc(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_cc(i,a) = r1_cc(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_cc(i,a) = r1_cc(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_cc(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1_cc(:,:)
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END_PROVIDER
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