mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 23:04:10 +01:00
29 lines
790 B
Fortran
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
|