ase:jacapo:psp
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:psp [2019/05/24 16:48] – kimi | ase:jacapo:psp [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
---|---|---|---|
行 1: | 行 1: | ||
====== Pseudopotential related method ====== | ====== Pseudopotential related method ====== | ||
+ | ===== Pseudopotential file ===== | ||
+ | |||
< | < | ||
+ | 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 | + | |
- | + | ||
- | + | ||
- | you can only specify | + | |
- | filename, not the full path. | + | |
</ | </ | ||
- | < | + | ^argument^type^notes^ |
+ | |sym |string | ||
+ | |z |integer | ||
- | get_psp_nuclear_charge(self, | + | * '' |
- | get the nuclear charge of the atom from teh psp-file. | + | * you can only specify '' |
- | This is not the same as the atomic number, nor is it | + | === set_psp === |
- | necessarily the negative of the number of valence electrons, | + | |
- | since a psp may be an ion. this function is needed to compute | + | |
- | centers of ion charge for the dipole moment calculation. | + | |
- | We read in the valence ion configuration from the psp file and | ||
- | add up the charges in each shell. | ||
- | </ | ||
< | < | ||
- | + | set_psp(self, sym=None, z=None, psp=None) | |
- | get_psp_valence(self, psp) | + | |
- | get the psp valence charge on an atom from the pspfile. | + | |
</ | </ | ||
- | < | ||
- | set_pseudopotentials(self, | + | ^argument^type^notes^ |
- | Set all the pseudopotentials from a dictionary. | + | |sym |string |
+ | |z |integer | ||
+ | |psp |string | ||
- | The dictionary should have this form:: | + | * '' |
+ | * you can only set '' | ||
- | {symbol1: path1, | + | == examples == |
- | symbol2: path2} | + | |
- | </ | + | |
< | < | ||
- | |||
- | set_psp(self, | ||
- | set the pseudopotential file for a species or an atomic number. | ||
- | |||
- | : | ||
- | |||
- | sym : string | ||
- | chemical symbol of the species | ||
- | |||
- | z : integer | ||
- | the atomic number of the species | ||
- | |||
- | psp : string | ||
- | filename of the pseudopotential | ||
- | |||
- | |||
- | you can only set sym or z. | ||
- | |||
- | examples:: | ||
- | |||
set_psp(' | set_psp(' | ||
set_psp(z=6, | set_psp(z=6, | ||
</ | </ | ||
+ | |||
< | < | ||
行 88: | 行 60: | ||
a nearly empty database, and I have not thought about how to | a nearly empty database, and I have not thought about how to | ||
resolve that | resolve that | ||
+ | </ | ||
+ | ===== Nuclear charge ===== | ||
+ | |||
< | < | ||
+ | |||
+ | get_psp_nuclear_charge(self, | ||
+ | get the nuclear charge of the atom from teh psp-file. | ||
+ | |||
+ | This is not the same as the atomic number, nor is it | ||
+ | necessarily the negative of the number of valence electrons, | ||
+ | since a psp may be an ion. this function is needed to compute | ||
+ | centers of ion charge for the dipole moment calculation. | ||
+ | |||
+ | We read in the valence ion configuration from the psp file and | ||
+ | add up the charges in each shell. | ||
</ | </ | ||
+ | ===== Valence charge ===== | ||
+ | |||
+ | < | ||
+ | get_number_of_electrons = get_valence(self, | ||
+ | get_psp_valence(self, | ||
+ | get the psp valence charge on an atom from the pspfile. | ||
+ | </ | ||
+ | < | ||
get_valence(self, | get_valence(self, |
ase/jacapo/psp.1558684134.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)