ab_initio:original
差分
このページの2つのバージョン間の差分を表示します。
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 00:37] – [Restarting from an old calculation] kimi | ab_initio:original [2019/05/23 01:06] – [Jacapo calculator] kimi | ||
---|---|---|---|
行 1: | 行 1: | ||
- | ====== 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 91: | 行 86: | ||
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 100: | 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