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 16:53] – [Pseudopotential file] kimi | ase:jacapo:psp [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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< | < | ||
- | get_psp(self, | + | |
- | get the pseudopotential filename from the psp database | + | </ |
+ | ^argument^type^notes^ | ||
+ | |sym |string | ||
+ | |z |integer | ||
- | : | + | * '' |
+ | * you can only specify '' | ||
- | sym : string | + | === set_psp === |
- | the chemical symbol of the species | + | |
- | + | ||
- | z : integer | + | |
- | the atomic number of the species | + | |
- | + | ||
- | + | ||
- | you can only specify sym or z. Returns the pseudopotential | + | |
- | 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, | ||
</ | </ | ||
+ | |||
< | < | ||
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resolve that | resolve that | ||
</ | </ | ||
- | |||
===== Nuclear charge ===== | ===== Nuclear charge ===== | ||
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< | < | ||
+ | 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. |
ase/jacapo/psp.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1