program Symmetry implicit none BEGIN_DOC ! TODO END_DOC integer :: i, j, k character*8 :: sym do k=1,n_irrep print *, sym_operation(k) do i=1,mo_tot_num print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k)) enddo print *, '' enddo print *, 'Molecule is linear: ', molecule_is_linear print *, 'Has center of inversion: ', molecule_has_center_of_inversion print *, 'Has S2n improper rotation: ', molecule_has_improper_rotation print *, 'Symmetry rotation axis: ', sym_rotation_axis(:) print *, 'Group: '//point_group print *, 'Symmetry irreps : ', sym_irrep(1:n_irrep) print *, 'Symmetry operations : ', sym_operation(1:n_irrep) print *, 'Character table' do i=1,n_irrep print *, i, real(character_table(i,:)) enddo end