ase:cutoff
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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 | ||
ase:cutoff [2019/05/21 19:23] – [Parameters] kimi | ase:cutoff [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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====== 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.1558434207.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)