ase:jacapo:psp
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ase:jacapo:psp [2019/05/24 16:44] – 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 ===== | ||
< | < | ||
- | 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.1558683872.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)