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qp_plugins_scemama/devel/symmetry/Symmetry.main.irp.f

29 lines
790 B
Fortran

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