program restart_more_singles BEGIN_DOC ! Generates and select single and double excitations of type 1h-1p ! on the top of a given restart wave function of type CAS END_DOC read_wf = .true. touch read_wf print*,'ref_bitmask_energy = ',ref_bitmask_energy call routine end subroutine routine implicit none integer :: i,k double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:) integer :: N_st, degree integer :: n_det_before N_st = N_states allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st)) i = 0 print*,'N_det = ',N_det print*,'n_det_max = ',n_det_max print*,'pt2_max = ',pt2_max pt2=-1.d0 E_before = ref_bitmask_energy do while (N_det < n_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) n_det_before = N_det i += 1 print*,'-----------------------' print*,'i = ',i call H_apply_just_1h_1p(pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI print*,'N_det = ',N_det print*,'E = ',CI_energy(1) print*,'pt2 = ',pt2(1) print*,'E+PT2 = ',E_before + pt2(1) E_before = CI_energy if(N_states_diag.gt.1)then print*,'Variational Energy difference' do i = 2, N_st print*,'Delta E = ',CI_energy(i) - CI_energy(1) enddo endif if(N_states.gt.1)then print*,'Variational + perturbative Energy difference' do i = 2, N_st print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1)) enddo endif call save_wavefunction if(n_det_before == N_det)then selection_criterion_factor = selection_criterion_factor * 0.5d0 endif enddo threshold_davidson = 1.d-10 soft_touch threshold_davidson davidson_criterion call diagonalize_CI if(N_states_diag.gt.1)then print*,'Variational Energy difference' do i = 2, N_st print*,'Delta E = ',CI_energy(i) - CI_energy(1) enddo endif if(N_states.gt.1)then print*,'Variational + perturbative Energy difference' do i = 2, N_st print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1)) enddo endif call ezfio_set_all_singles_energy(CI_energy) call save_wavefunction deallocate(pt2,norm_pert) end