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 | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| ase:cutoff [2019/05/21 19:17] – [get_pw] kimi | ase:cutoff [2019/05/21 19:23] – [Parameters] kimi | ||
|---|---|---|---|
| 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 ===== | ||
| + | get_pw(self) | ||
| return the planewave cutoff used | 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 17: | 行 17: | ||
| get_dw(self) | get_dw(self) | ||
| return the density wave cutoff | return the density wave cutoff | ||
| - | set_dw(self, | + | ===== set_dw ===== |
| + | | ||
| 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 44: | 行 42: | ||
| Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | ||
| (default). | (default). | ||
| - | |||
ase/cutoff.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1