2021-07-12 14:14:26 +02:00
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program Symmetry
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implicit none
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BEGIN_DOC
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! TODO
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END_DOC
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integer :: i, j, k
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character*8 :: sym
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do k=1,n_irrep
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print *, sym_operation(k)
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2024-03-05 15:36:55 +01:00
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do i=1,mo_num
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2021-07-12 14:14:26 +02:00
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print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k))
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enddo
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print *, ''
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enddo
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print *, 'Molecule is linear: ', molecule_is_linear
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print *, 'Has center of inversion: ', molecule_has_center_of_inversion
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print *, 'Has S2n improper rotation: ', molecule_has_improper_rotation
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print *, 'Symmetry rotation axis: ', sym_rotation_axis(:)
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print *, 'Group: '//point_group
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print *, 'Symmetry irreps : ', sym_irrep(1:n_irrep)
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print *, 'Symmetry operations : ', sym_operation(1:n_irrep)
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print *, 'Character table'
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do i=1,n_irrep
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print *, i, real(character_table(i,:))
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enddo
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end
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