ase:cutoff
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このページの2つのバージョン間の差分を表示します。
| 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 19:12] – 作成 kimi | ase:cutoff [2019/05/21 19:17] – [get_pw] kimi | ||
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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(self, | ||
| + | set the planewave cutoff. | ||
| + | |||
| + | === Parameters === | ||
| + | | pw | integer | the planewave cutoff in eV | | ||
| + | |||
| + | this function checks to make sure the density wave cutoff is | ||
| + | greater than or equal to the planewave cutoff. | ||
| + | |||
| + | ===== get_dw ===== | ||
| + | get_dw(self) | ||
| + | return the density wave cutoff | ||
| + | set_dw(self, | ||
| + | set the density wave cutoff energy. | ||
| + | |||
| + | : | ||
| + | |||
| + | dw : integer | ||
| + | the density wave cutoff | ||
| + | |||
| + | The function checks to make sure it is not less than the | ||
| + | planewave cutoff. | ||
| + | |||
| + | Density_WaveCutoff describes the kinetic energy neccesary to | ||
| + | represent a wavefunction associated with the total density, | ||
| + | i.e. G-vectors for which $ ert G ert^2$ $<$ | ||
| + | 4*Density_WaveCutoff will be used to describe the total | ||
| + | density (including augmentation charge and partial core | ||
| + | density). If Density_WaveCutoff is equal to PlaneWaveCutoff | ||
| + | this implies that the total density is as soft as the | ||
| + | wavefunctions described by the kinetic energy cutoff | ||
| + | PlaneWaveCutoff. If a value of Density_WaveCutoff is specified | ||
| + | (must be larger than or equal to PlaneWaveCutoff) the program | ||
| + | will run using two grids, one for representing the | ||
| + | wavefunction density (softgrid_dim) and one representing the | ||
| + | total density (hardgrid_dim). If the density can be | ||
| + | reprensented on the same grid as the wavefunction density | ||
| + | Density_WaveCutoff can be chosen equal to PlaneWaveCutoff | ||
| + | (default). | ||
ase/cutoff.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1