use bitmasks BEGIN_PROVIDER [ integer, N_det_generators ] implicit none BEGIN_DOC ! Number of generator detetrminants END_DOC integer :: i,k,l logical :: good integer, external :: number_of_holes,number_of_particles call write_time(6) N_det_generators = 0 do i=1,N_det good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 ) if (good) 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 :: good integer, external :: number_of_holes,number_of_particles integer, allocatable :: nongen(:) integer :: inongen allocate(nongen(N_det)) inongen = 0 m=0 do i=1,N_det good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 ) if (good) 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 ASSERT (m == N_det_generators) 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 BEGIN_PROVIDER [ integer, size_select_max] implicit none BEGIN_DOC ! Size of the select_max array END_DOC size_select_max = 10000 END_PROVIDER BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] implicit none BEGIN_DOC ! Memo to skip useless selectors END_DOC select_max = huge(1.d0) END_PROVIDER