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 19:16] – 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 | + | ===== set_pw |
- | get_pw(self) | + | |
- | return the planewave cutoff used | + | |
- | + | ||
- | ==== set_pw | + | |
set_pw(self, | set_pw(self, | ||
set the planewave cutoff. | set the planewave cutoff. | ||
- | === Parameters === | + | ==== Parameters |
| pw | integer | the planewave cutoff in eV | | | pw | integer | the planewave cutoff in eV | | ||
行 14: | 行 10: | ||
greater than or equal to the planewave cutoff. | greater than or equal to the planewave cutoff. | ||
- | ==== get_dw | + | ===== set_dw ===== |
- | | + | set_dw(self, |
- | return the density wave cutoff | + | |
- | set_dw(self, | + | |
set the density wave cutoff energy. | set the density wave cutoff energy. | ||
- | :Parameters: | + | ==== Parameters |
- | + | |dw | integer| the density wave cutoff | |
- | | + | |
- | | + | |
The function checks to make sure it is not less than the | The function checks to make sure it is not less than the | ||
planewave cutoff. | planewave cutoff. | ||
- | Density_WaveCutoff describes the kinetic energy | + | Density_WaveCutoff, $E_{cut}$, |
represent a wavefunction associated with the total density, | represent a wavefunction associated with the total density, | ||
- | i.e. G-vectors for which $ert Gert^2$ $<$ | + | i.e. $\vec{G}$-vectors for which $|\vec{G}|^2<4E_{cut}$ will be used to describe the total |
- | 4*Density_WaveCutoff | + | |
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 | ||
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(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.1558433788.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)