ase:jacapo:psp
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| ase:jacapo:psp [2019/05/24 16:49] – 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 ===== | ||
| + | |||
| < | < | ||
| + | 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. | ||
| </ | </ | ||
| < | < | ||
ase/jacapo/psp.1558684152.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)