ase:cutoff
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 | ||
| ase:cutoff [2019/05/21 19:23] – [get_dw] kimi | ase:cutoff [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
|---|---|---|---|
| 行 1: | 行 1: | ||
| ====== エネルギーカットオフ ====== | ====== エネルギーカットオフ ====== | ||
| - | ===== get_pw ===== | ||
| - | get_pw(self) | ||
| - | return the planewave cutoff used | ||
| - | print jacapo.get_pw() | ||
| ===== set_pw ===== | ===== set_pw ===== | ||
| set_pw(self, | set_pw(self, | ||
| 行 14: | 行 10: | ||
| greater than or equal to the planewave cutoff. | greater than or equal to the planewave cutoff. | ||
| - | ===== get_dw ===== | ||
| - | get_dw(self) | ||
| - | return the density wave cutoff | ||
| ===== set_dw ===== | ===== set_dw ===== | ||
| set_dw(self, | set_dw(self, | ||
| 行 29: | 行 22: | ||
| Density_WaveCutoff, | Density_WaveCutoff, | ||
| represent a wavefunction associated with the total density, | represent a wavefunction associated with the total density, | ||
| - | i.e. $\vec{G}$-vectors for which $|\vec{G}|^2< | + | i.e. $\vec{G}$-vectors for which $|\vec{G}|^2< |
| density (including augmentation charge and partial core | density (including augmentation charge and partial core | ||
| density). If Density_WaveCutoff is equal to PlaneWaveCutoff | density). If Density_WaveCutoff is equal to PlaneWaveCutoff | ||
| 行 42: | 行 35: | ||
| Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | ||
| (default). | (default). | ||
| + | |||
| + | ===== get_pw ===== | ||
| + | get_pw(self) | ||
| + | return the planewave cutoff used | ||
| + | print jacapo.get_pw() | ||
| + | |||
| + | ===== get_dw ===== | ||
| + | get_dw(self) | ||
| + | return the density wave cutoff | ||
ase/cutoff.1558434193.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)