Révision 13 ase/calculators/mopac.py
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""" |
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This module is the MOPAC module for ASE, |
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based on the PyMD MOPAC Module by R. Bulo, |
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This module is the MOPAC module for ASE, based on the PyMD MOPAC Module by R. Bulo, |
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implemented by T. Kerber |
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2011, ENS Lyon |
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Torsten Kerber, ENS LYON: 2011, 07, 11 |
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This work is supported by Award No. UK-C0017, made by King Abdullah |
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University of Science and Technology (KAUST) |
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""" |
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import commands |
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import numpy as np |
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from copy import deepcopy |
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from ase.atoms import Atoms |
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from ase.units import kcal, mol |
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from ase.calculators.general import Calculator |
Formats disponibles : Unified diff