use bitmasks BEGIN_PROVIDER [ double precision, threshold_selectors ] implicit none BEGIN_DOC ! Percentage of the norm of the state-averaged wave function to ! consider for the selectors END_DOC logical :: exists PROVIDE ezfio_filename call ezfio_has_determinants_threshold_selectors(exists) if (exists) then call ezfio_get_determinants_threshold_selectors(threshold_selectors) else threshold_selectors = 0.99d0 endif ASSERT (N_det > 0) call write_double(output_Dets,threshold_selectors,'Threshold on selectors') END_PROVIDER BEGIN_PROVIDER [ integer, psi_selectors_size ] implicit none psi_selectors_size = psi_det_size END_PROVIDER BEGIN_PROVIDER [ integer, N_det_selectors] implicit none BEGIN_DOC ! For Single reference wave functions, the number of selectors is 1 : the ! Hartree-Fock determinant END_DOC integer :: i double precision :: norm call write_time(output_dets) norm = 0.d0 N_det_selectors = N_det do i=1,N_det norm = norm + psi_average_norm_contrib_sorted(i) if (norm > threshold_selectors) then N_det_selectors = i-1 exit endif enddo N_det_selectors = max(N_det_selectors,1) call write_int(output_dets,N_det_selectors,'Number of selectors') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ] &BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ] implicit none BEGIN_DOC ! Determinants on which we apply for perturbation. END_DOC integer :: i,k do i=1,N_det_selectors do k=1,N_int psi_selectors(k,1,i) = psi_det_sorted(k,1,i) psi_selectors(k,2,i) = psi_det_sorted(k,2,i) enddo enddo do k=1,N_states do i=1,N_det_selectors psi_selectors_coef(i,k) = psi_coef_sorted(i,k) enddo enddo END_PROVIDER