2019-09-14 15:01:09 +02:00
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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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2019-09-23 18:35:53 +02:00
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call dgemm('N','T', &
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spin_occ_num, spin_vir_num, spin_vir_num, &
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1.d0, t1_cc, size(t1_cc,1), &
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c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1), &
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1.d0, r1_cc, size(r1_cc,1))
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call dgemm('T','N', &
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spin_occ_num, spin_vir_num, spin_occ_num, &
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-1.d0, c_spin_fock_matrix_mo_oo, size(c_spin_fock_matrix_mo_oo,1),&
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t1_cc, size(t1_cc,1), &
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1.d0, r1_cc, size(r1_cc,1))
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2019-09-14 15:01:09 +02:00
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2019-09-23 18:35:53 +02:00
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call dgemv('T', spin_occ_num*spin_vir_num, &
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spin_occ_num*spin_vir_num, &
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1.d0, t2_cc2, spin_occ_num*spin_vir_num, &
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c_spin_fock_matrix_mo_ov, 1, &
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1.d0, r1_cc, 1)
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do f=1,spin_vir_num
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do a=1,spin_vir_num
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do i=1,spin_occ_num
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do n=1,spin_occ_num
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2019-09-14 15:01:09 +02:00
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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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2019-09-23 18:35:53 +02:00
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end do
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end do
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2019-09-14 15:01:09 +02:00
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2019-09-23 18:35:53 +02:00
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call dgemv('T', spin_occ_num*spin_vir_num, &
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spin_occ_num*spin_vir_num, &
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-1.d0, OVOV, spin_occ_num*spin_vir_num, &
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t1_cc, 1, &
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1.d0, r1_cc, 1)
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2019-09-14 15:01:09 +02:00
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2019-09-23 18:35:53 +02:00
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do e=1,spin_vir_num
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do f=1,spin_vir_num
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call dgemm('N','N', &
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spin_occ_num, spin_vir_num, spin_occ_num, &
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-0.5d0, t2_cc(1,1,e,f), spin_occ_num, &
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OVVV(1,1,e,f), spin_occ_num, &
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1.d0, r1_cc, spin_occ_num)
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enddo
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enddo
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2019-09-14 15:01:09 +02:00
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2019-09-23 18:35:53 +02:00
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call dgemm('T','N', &
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spin_occ_num, spin_vir_num, spin_occ_num*spin_occ_num*spin_vir_num, &
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-0.5d0, OOVO, spin_occ_num*spin_occ_num*spin_vir_num, &
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t2_cc, spin_occ_num*spin_occ_num*spin_vir_num, &
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1.d0, r1_cc, spin_occ_num)
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2019-09-14 15:01:09 +02:00
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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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