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 19:17] – [get_pw] 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 ===== | ||
| - | return the planewave cutoff used | ||
| - | get_pw(self) | ||
| - | |||
| ===== set_pw ===== | ===== 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 G ert^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 | ||
| 行 45: | 行 36: | ||
| (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.1558433842.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)