use bitmasks 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(6) norm = 0.d0 N_det_selectors = N_det N_det_selectors = max(N_det_selectors,1) 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(k,1,i) psi_selectors(k,2,i) = psi_det(k,2,i) enddo enddo do k=1,N_states do i=1,N_det_selectors psi_selectors_coef(i,k) = psi_coef(i,k) ! print*, 'psi_selectors_coef(i,k) == ',psi_selectors_coef(i,k) enddo enddo END_PROVIDER