ase:jacapo:psp
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| ase:jacapo:psp [2019/05/24 16:43] – kimi | ase:jacapo:psp [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| ====== Pseudopotential related method ====== | ====== Pseudopotential related method ====== | ||
| + | ===== Pseudopotential file ===== | ||
| - | <pre> | + | <code> |
| - | get_psp(self, | + | set_pseudopotentials(self, |
| - | get the pseudopotential filename from the psp database | + | </ |
| + | Set all the pseudopotentials from a dictionary. | ||
| + | |||
| + | The dictionary should have this form:: | ||
| + | |||
| + | {symbol1: path1, | ||
| + | | ||
| + | |||
| + | < | ||
| + | | ||
| + | </ | ||
| + | ^argument^type^notes^ | ||
| + | |sym |string | ||
| + | |z |integer | ||
| + | |||
| + | * '' | ||
| + | * you can only specify '' | ||
| + | |||
| + | === set_psp === | ||
| + | |||
| + | < | ||
| + | set_psp(self, | ||
| + | </ | ||
| + | |||
| + | ^argument^type^notes^ | ||
| + | |sym |string | ||
| + | |z |integer | ||
| + | |psp |string | ||
| + | |||
| + | * '' | ||
| + | * you can only set '' | ||
| + | |||
| + | == examples == | ||
| + | < | ||
| + | set_psp(' | ||
| + | set_psp(z=6, | ||
| + | </ | ||
| + | |||
| + | < | ||
| + | |||
| + | set_psp_database(self, | ||
| + | get the xc-dependent | ||
| : | : | ||
| - | sym : string | + | xc : string |
| - | the chemical symbol | + | one of ' |
| - | z : integer | ||
| - | the atomic number of the species | ||
| + | not all the databases are complete, and that means | ||
| + | some psp do not exist. | ||
| - | you can only specify sym or z. Returns | + | note: this function is not supported fully. |
| - | filename, not the full path. | + | imported now. Changing |
| + | a nearly empty database, and I have not thought about how to | ||
| + | resolve that | ||
| + | </ | ||
| + | ===== Nuclear charge ===== | ||
| + | |||
| + | < | ||
| get_psp_nuclear_charge(self, | get_psp_nuclear_charge(self, | ||
| 行 27: | 行 75: | ||
| We read in the valence ion configuration from the psp file and | We read in the valence ion configuration from the psp file and | ||
| add up the charges in each shell. | add up the charges in each shell. | ||
| + | </ | ||
| + | ===== Valence charge ===== | ||
| + | < | ||
| + | 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. | ||
| + | </ | ||
| + | < | ||
| + | |||
| + | get_valence(self, | ||
| + | return the total number of valence electrons for the | ||
| + | atoms. valence electrons are read directly from the | ||
| + | pseudopotentials. | ||
| - | </ | + | the psp filenames are stored in the ncfile. They may be just |
| + | the name of the file, in which case the psp may exist in the | ||
| + | same directory as the ncfile, or in $DACAPOPATH, | ||
| + | may be defined by an absolute or relative path. This function | ||
| + | deals with all these possibilities. | ||
| + | </ | ||
ase/jacapo/psp.1558683788.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)