ase:jacapo:psp
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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:jacapo:psp [2019/05/24 16:52] – [Pseudopotential file] kimi | ase:jacapo:psp [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
|---|---|---|---|
| 行 3: | 行 3: | ||
| < | < | ||
| + | set_pseudopotentials(self, | ||
| </ | </ | ||
| - | < | + | Set all the pseudopotentials |
| - | get_psp(self, | + | |
| - | get the pseudopotential filename | + | |
| - | :Parameters: | + | The dictionary should have this form:: |
| - | sym : string | + | {symbol1: path1, |
| - | the chemical symbol of the species | + | symbol2: path2} |
| - | z : integer | + | < |
| - | the atomic number of the species | + | get_psp(self, |
| + | </ | ||
| + | ^argument^type^notes^ | ||
| + | |sym |string | ||
| + | |z |integer | ||
| + | * '' | ||
| + | * you can only specify '' | ||
| - | you can only specify sym or z. Returns the pseudopotential | + | === set_psp === |
| - | filename, not the full path. | + | |
| - | </ | + | |
| < | < | ||
| - | |||
| set_psp(self, | set_psp(self, | ||
| - | set the pseudopotential file for a species or an atomic number. | + | </ |
| - | : | + | ^argument^type^notes^ |
| + | |sym |string | ||
| + | |z |integer | ||
| + | |psp |string | ||
| - | sym : string | + | * '' |
| - | chemical symbol of the species | + | |
| - | + | ||
| - | z : integer | + | |
| - | the atomic number | + | |
| - | + | ||
| - | psp : string | + | |
| - | filename of the pseudopotential | + | |
| - | + | ||
| - | + | ||
| - | you can only set sym or z. | + | |
| - | + | ||
| - | examples:: | + | |
| + | == examples == | ||
| + | < | ||
| set_psp(' | set_psp(' | ||
| set_psp(z=6, | set_psp(z=6, | ||
| </ | </ | ||
| + | |||
| < | < | ||
| 行 64: | 行 61: | ||
| resolve that | resolve that | ||
| </ | </ | ||
| - | |||
| ===== Nuclear charge ===== | ===== Nuclear charge ===== | ||
| 行 83: | 行 79: | ||
| < | < | ||
| + | get_number_of_electrons = get_valence(self, | ||
| get_psp_valence(self, | get_psp_valence(self, | ||
| get the psp valence charge on an atom from the pspfile. | get the psp valence charge on an atom from the pspfile. | ||
| - | </ | ||
| - | < | ||
| - | |||
| - | set_pseudopotentials(self, | ||
| - | Set all the pseudopotentials from a dictionary. | ||
| - | |||
| - | The dictionary should have this form:: | ||
| - | |||
| - | {symbol1: path1, | ||
| - | symbol2: path2} | ||
| </ | </ | ||
| < | < | ||
ase/jacapo/psp.1558684331.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)