BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ] implicit none BEGIN_DOC ! Determinants on which we apply <i|H|psi> for perturbation. ! They are sorted by determinants interpreted as integers. Useful ! to accelerate the search of a random determinant in the wave ! function. END_DOC integer :: i,j,k integer, allocatable :: iorder(:) integer*8, allocatable :: bit_tmp(:) integer*8, external :: det_search_key allocate ( iorder(N_det), bit_tmp(N_det) ) do i=1,N_det iorder(i) = i !DIR$ FORCEINLINE bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int) enddo call isort(bit_tmp,iorder,N_det) !DIR$ IVDEP do i=1,N_det do j=1,N_int psi_det_sorted_bit(j,1,i) = psi_det(j,1,iorder(i)) psi_det_sorted_bit(j,2,i) = psi_det(j,2,iorder(i)) enddo do k=1,N_states psi_coef_sorted_bit(i,k) = psi_coef(iorder(i),k) enddo enddo deallocate(iorder, bit_tmp) END_PROVIDER