use bitmasks BEGIN_PROVIDER [ double precision, threshold_selectors ] implicit none BEGIN_DOC ! Thresholds on selectors (fraction of the square of the norm) END_DOC threshold_selectors = dsqrt(threshold_generators) 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, norm_max call write_time(6) N_det_selectors = N_det norm = 1.d0 do i=1,N_det norm = norm - psi_average_norm_contrib_sorted(i) if (norm - 1.d-10 < 1.d0 - threshold_selectors) then N_det_selectors = i exit endif enddo N_det_selectors = max(N_det_selectors,N_det_generators) call write_int(6,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