Révision 11
| ase/calculators/mopac.py (revision 11) | ||
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| 124 | 124 |
forces.append(outputforces[j]) |
| 125 | 125 |
break |
| 126 | 126 |
|
| 127 |
forces = np.reshape(forces, (3, nats))
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|
| 127 |
forces = np.reshape(forces, (nats, 3))
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| 128 | 128 |
forces *= kcal_mol |
| 129 |
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| 130 | 129 |
return forces |
| 131 | 130 |
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| 132 | 131 |
def read_output_forces(self): |
Formats disponibles : Unified diff