use bitmasks logical function is_a_generator(det) use bitmasks implicit none integer(bit_kind), intent(in) :: det(N_int,2) integer :: na, nb integer, external :: number_of_holes, number_of_particles provide N_int na = number_of_holes(det) nb = number_of_particles(det) is_a_generator = (na <= 2) .and. (nb <= 2) end BEGIN_PROVIDER [ integer, N_det_generators ] implicit none BEGIN_DOC ! Number of generator detetrminants END_DOC integer :: i,k,l logical, external :: is_a_generator provide N_int call write_time(6) N_det_generators = 0 do i=1,N_det if (is_a_generator(psi_det_sorted(1,1,i))) then N_det_generators += 1 endif enddo N_det_generators = max(N_det_generators,1) call write_int(6,N_det_generators,'Number of generators') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] implicit none BEGIN_DOC ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC integer :: i, k, l, m logical, external :: is_a_generator integer, allocatable :: nongen(:) integer :: inongen allocate(nongen(N_det)) inongen = 0 m=0 do i=1,N_det if (is_a_generator(psi_det_sorted(1,1,i))) then m = m+1 psi_det_sorted_gen_order(i) = m do k=1,N_int psi_det_generators(k,1,m) = psi_det_sorted(k,1,i) psi_det_generators(k,2,m) = psi_det_sorted(k,2,i) enddo psi_coef_generators(m,:) = psi_coef_sorted(i,:) else inongen += 1 nongen(inongen) = i endif enddo psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators) psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :) do i=1,inongen psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i)) psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:) end do END_PROVIDER