ab_initio:original
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| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| ab_initio:original [2019/05/23 00:36] – [Example] kimi | ab_initio:original [2019/05/23 01:06] – [Jacapo calculator] kimi | ||
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| - | ====== Jacapo | + | ====== Jacapo |
| - | + | -- Dacapoに対するASEのpythonインターフェイス -- | |
| - | https:// | + | このページは[[https:// |
| ===== Introduction ===== | ===== Introduction ===== | ||
| - | + | JacapoはDacapoのためのASEのインターフェイスで、ASE((訳注：第３版))と完全な互換性がある。JacapoはNumeric pythonとASE第2版を用いていた古いDacapoインターフェイスを置き換えるものである。プログラムは元々John Kitchinによって開発され、詳細な説明書が多くの例題とともに[[http:// | |
| - | + | JacapoはASEのオプション的な計算エンジンといった位置付けであり、前述の説明書とは若干の差異が生じているが、説明書自体もうメンテナンスをされていない。 | |
| - | Jacapo | + | |
| - | + | ||
| - | http:// | + | |
| - | + | ||
| - | Jacapo | + | |
| ===== Jacapo calculator ===== | ===== Jacapo calculator ===== | ||
| 行 16: | 行 11: | ||
| The Jacapo interface is automatically installed with ase and can be imported using: | The Jacapo interface is automatically installed with ase and can be imported using: | ||
| - | from ase.calculators.jacapo import Jacapo | + | <code python>from ase.calculators.jacapo import Jacapo</ |
| (You will need to have a working installation of Dacapo, however.) | (You will need to have a working installation of Dacapo, however.) | ||
| 行 83: | 行 78: | ||
| For example, it is possible to continue a geometry optimization with something like this: | For example, it is possible to continue a geometry optimization with something like this: | ||
| + | <code python> | ||
| calc = Jacapo(' | calc = Jacapo(' | ||
| atoms = calc.get_atoms() | atoms = calc.get_atoms() | ||
| dyn = QuasiNewton(atoms, | dyn = QuasiNewton(atoms, | ||
| dyn.run(fmax=0.05) | dyn.run(fmax=0.05) | ||
| + | </ | ||
| Note, that the stay_alive flag is not stored in the .nc file and must be set when the calculator instance is created. | Note, that the stay_alive flag is not stored in the .nc file and must be set when the calculator instance is created. | ||
| - | Atom-projected density of states | + | ===== Atom-projected density of states |
| To find the atom-projected density of states with Jacapo, first specify the ados dictionary in your calculator definition, as in: | To find the atom-projected density of states with Jacapo, first specify the ados dictionary in your calculator definition, as in: | ||
| + | <code python> | ||
| calc = Jacapo( ... , | calc = Jacapo( ... , | ||
| ados={' | ados={' | ||
| 行 98: | 行 97: | ||
| ' | ' | ||
| ' | ' | ||
| + | </ | ||
| After this is established, | After this is established, | ||
| + | <code python> | ||
| energies, dos = calc.get_ados(atoms=[0], | energies, dos = calc.get_ados(atoms=[0], | ||
| orbitals=[' | orbitals=[' | ||
| cutoff=' | cutoff=' | ||
| spin=[0]) | spin=[0]) | ||
| - | Next Previous | + | </ |
| + | |||
| + | © Copyright 2017, ASE-developers. Last updated on Wed, 22 May 2019 07:03:39. | ||
ab_initio/original.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1