ase:jacapo:results
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 | ||
ase:jacapo:results [2019/05/22 17:43] – [netcdf documentation] kimi | ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
---|---|---|---|
行 32: | 行 32: | ||
< | < | ||
get_ef = get_fermi_level(self) | get_ef = get_fermi_level(self) | ||
+ | get_fermi_level(self) | ||
+ | return Fermi level | ||
get_effective_potential(self, | get_effective_potential(self, | ||
行 53: | 行 55: | ||
which spin the eigenvalues are for | which spin the eigenvalues are for | ||
- | get_electronic_minimization(self) | ||
- | get method and diagonalizations per band for electronic | ||
- | minimization algorithms | ||
get_electronic_temperature = get_ft(self) | get_electronic_temperature = get_ft(self) | ||
+ | |||
+ | get_esp = get_electrostatic_potential(self, | ||
get_electrostatic_potential(self, | get_electrostatic_potential(self, | ||
行 74: | 行 75: | ||
</ | </ | ||
+ | |||
+ | ===== Exchange-correlation energy ===== | ||
+ | |||
+ | get_xc_energies(self, | ||
+ | |||
+ | Get energies for different functionals self-consistent and non-self-consistent. | ||
+ | |||
+ | ==== Parameters ==== | ||
+ | ^argument^type^notes^ | ||
+ | |functional |strings |some set of ' | ||
+ | |||
+ | This function returns the self-consistent energy and/or energies associated with various functionals. | ||
+ | The functionals are currently PZ, | ||
+ | ==== Examples ==== | ||
+ | get_xcenergies() #returns all the energies | ||
+ | get_xcenergies(' | ||
+ | get_xcenergies(' | ||
+ | |||
+ |
ase/jacapo/results.1558514597.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)