root / ase / test / things.py @ 1
Historique | Voir | Annoter | Télécharger (319 octet)
| 1 | 1 | tkerber | from ase.dft import monkhorst_pack |
|---|---|---|---|
| 2 | 1 | tkerber | |
| 3 | 1 | tkerber | assert [0, 0, 0] in monkhorst_pack((1, 3, 5)).tolist() |
| 4 | 1 | tkerber | assert [0, 0, 0] not in monkhorst_pack((1, 3, 6)).tolist() |
| 5 | 1 | tkerber | assert len(monkhorst_pack((3, 4, 6))) == 3 * 4 * 6 |
| 6 | 1 | tkerber | |
| 7 | 1 | tkerber | from ase.units import Hartree, Bohr, kJ, mol, kcal, kB, fs |
| 8 | 1 | tkerber | print Hartree, Bohr, kJ/mol, kcal/mol, kB*300, fs, 1/fs |