root / prepareQMX / qmx.py @ 10
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| 1 | 10 | tkerber | #!/usr/bin/env python
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| 2 | 10 | tkerber | from ase.embed import Embed |
| 3 | 10 | tkerber | from ase.io.vasp import read_vasp |
| 4 | 10 | tkerber | from ase.calculators.qmx import Qmx |
| 5 | 10 | tkerber | from ase.calculators.vasp import Vasp |
| 6 | 10 | tkerber | from ase.optimize import QuasiNewton |
| 7 | 10 | tkerber | |
| 8 | 10 | tkerber | high_level=Vasp(write_input=False)
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| 9 | 10 | tkerber | low_level=Vasp(write_input=False)
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| 10 | 10 | tkerber | qmx=Qmx(high_level, low_level) |
| 11 | 10 | tkerber | |
| 12 | 10 | tkerber | system=read_vasp('POSCAR')
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| 13 | 10 | tkerber | cluster=read_vasp('POSCAR')
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| 14 | 10 | tkerber | embed=Embed(system, cluster, cell_cluster="Auto")
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| 15 | 10 | tkerber | embed.embed() |
| 16 | 10 | tkerber | embed.set_calculator(qmx) |
| 17 | 10 | tkerber | |
| 18 | 10 | tkerber | job=QuasiNewton(embed, trajectory="embed.traj")
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| 19 | 10 | tkerber | job.run(fmax=0.01, steps=100) |