program cisd implicit none integer :: i,k double precision, allocatable :: eigvalues(:),eigvectors(:,:) PROVIDE ref_bitmask_energy double precision :: pt2(10), norm_pert(10), H_pert_diag ! N_states = 3 ! touch N_states call H_apply_cisd allocate(eigvalues(n_states),eigvectors(n_det,n_states)) print *, 'N_det = ', N_det print *, 'N_states = ', N_states psi_coef = - 1.d-4 do k=1,N_states psi_coef(k,k) = 1.d0 enddo call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD) print *, '---' print *, 'HF:', HF_energy print *, '---' do i = 1,1 print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy enddo call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD) deallocate(eigvalues,eigvectors) end