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https://github.com/LCPQ/quantum_package
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31 lines
839 B
Fortran
31 lines
839 B
Fortran
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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 :: n_sym_points, i, j
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double precision, allocatable :: tmp(:,:), sym_points(:,:)
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character*8 :: sym
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n_sym_points = 3
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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 *, 'Symmetry rotation axis:', sym_rotation_axis(:)
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call find_symmetry(sym)
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print *, 'Group:'//sym
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return
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allocate(tmp(n_sym_points,n_det), sym_points(3,n_sym_points))
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call generate_sym_coord(n_sym_points,sym_points)
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call compute_sym_det_values(sym_points,n_sym_points,tmp)
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do i=1,mo_tot_num
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print *, i, real(tmp(1:3,i))
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enddo
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sym_points(1,:) = -sym_points(1,:)
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call compute_sym_det_values(sym_points,n_sym_points,tmp)
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do i=1,n_det
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print *, i, real(tmp(1:3,i))
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enddo
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end
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