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Add nuclear repulsion
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@ -8,7 +8,7 @@ BEGIN_PROVIDER [ double precision, energy_det_i, (N_det) ]
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do k=1,N_det
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do k=1,N_det
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call bitstring_to_list(psi_det(1,1,k), list, n, N_int)
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call bitstring_to_list(psi_det(1,1,k), list, n, N_int)
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energy_det_i(k) = 0.d0
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energy_det_i(k) = nuclear_repulsion
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do i=1,n
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do i=1,n
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energy_det_i(k) += fock_matrix_diag_mo(list(i))
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energy_det_i(k) += fock_matrix_diag_mo(list(i))
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enddo
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enddo
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@ -18,17 +18,16 @@ program mpn
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c_pert(:,:) = 0.d0
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c_pert(:,:) = 0.d0
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c_pert(1,0) = 1.d0
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c_pert(1,0) = 1.d0
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double precision :: hij
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e_pert(1) = nuclear_repulsion
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do k=1,mp_order
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do k=1,mp_order
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! H_ij C^(k-1)
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! H_ij C^(k-1)
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call h_s2_u_0_nstates_zmq(c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
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call h_s2_u_0_nstates_zmq(c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
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e_pert(k) = c_pert(1,k)
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e_pert(k) += c_pert(1,k)
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print *, k, e_pert(k), sum(e_pert) + nuclear_repulsion
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print *, k, e_pert(k), sum(e_pert)
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c_pert(1,k) = 0.d0
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c_pert(1,k) = 0.d0
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c_pert(:,k) = -c_pert(:,k)
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c_pert(:,k) = -c_pert(:,k)
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do l=1,k-1
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do l=1,k
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do i=2,N_det
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do i=2,N_det
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c_pert(i,k) = c_pert(i,k) + e_pert(l) * c_pert(i,k-l)
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c_pert(i,k) = c_pert(i,k) + e_pert(l) * c_pert(i,k-l)
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enddo
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enddo
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