program Symmetry implicit none BEGIN_DOC ! TODO END_DOC integer :: n_sym_points, i, j double precision, allocatable :: tmp(:,:), sym_points(:,:) character*8 :: sym n_sym_points = 3 print *, 'Molecule is linear:', molecule_is_linear print *, 'Has center of inversion:', molecule_has_center_of_inversion print *, 'Symmetry rotation axis:', sym_rotation_axis(:) call find_symmetry(sym) print *, 'Group:'//sym return allocate(tmp(n_sym_points,n_det), sym_points(3,n_sym_points)) call generate_sym_coord(n_sym_points,sym_points) call compute_sym_det_values(sym_points,n_sym_points,tmp) do i=1,mo_tot_num print *, i, real(tmp(1:3,i)) enddo sym_points(1,:) = -sym_points(1,:) call compute_sym_det_values(sym_points,n_sym_points,tmp) do i=1,n_det print *, i, real(tmp(1:3,i)) enddo end