root / ase / test / bader.py @ 1
Historique | Voir | Annoter | Télécharger (809 octet)
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import os |
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from ase.data.molecules import molecule |
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from ase.io.bader import attach_charges |
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fname = 'ACF.dat'
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f = open(fname, 'w') |
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print >> f, """ |
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# X Y Z CHARGE MIN DIST
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----------------------------------------------------------------
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1 7.0865 8.5038 9.0672 9.0852 1.3250
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2 7.0865 9.9461 7.9403 0.4574 0.3159
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3 7.0865 7.0615 7.9403 0.4574 0.3159
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----------------------------------------------------------------
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NUMBER OF ELECTRONS: 9.99999
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"""
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f.close() |
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atoms = molecule('H2O')
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atoms.set_cell([7.5, 9, 9]) |
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atoms.center() |
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attach_charges(atoms) |
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attach_charges(atoms, fname) |
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os.remove(fname) |
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for atom in atoms: |
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print 'Atom', atom.symbol, 'Bader charge', atom.charge |
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