ase:jacapo:psp
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ase:jacapo:psp [2019/05/24 16:46] – 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 |
- | </ | + | |
- | < | + | |
- | get_psp(self, | + | |
- | get the pseudopotential filename from the psp database | + | |
- | + | ||
- | : | + | |
- | + | ||
- | sym : string | + | |
- | 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. | + | |
- | + | ||
- | 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. | + | |
- | + | ||
- | get_psp_valence(self, | + | |
- | get the psp valence charge on an atom from the pspfile. | + | |
+ | < | ||
set_pseudopotentials(self, | set_pseudopotentials(self, | ||
+ | </ | ||
Set all the pseudopotentials from a dictionary. | Set all the pseudopotentials from a dictionary. | ||
The dictionary should have this form:: | The dictionary should have this form:: | ||
- | {symbol1: path1, | + | |
- | symbol2: path2} | + | |
- | set_psp(self, sym=None, z=None, psp=None) | + | < |
- | set the pseudopotential file for a species | + | get_psp(self, sym=None, z=None) |
+ | </ | ||
+ | ^argument^type^notes^ | ||
+ | |sym |string | ||
+ | |z |integer | ||
- | : | + | * '' |
+ | * you can only specify '' | ||
- | sym : string | + | === set_psp === |
- | chemical symbol of the species | + | |
- | z : integer | + | < |
- | the atomic number of the species | + | set_psp(self, |
+ | </ | ||
- | psp : string | + | ^argument^type^notes^ |
- | filename of the pseudopotential | + | |sym |string |
+ | |z |integer | ||
+ | |psp |string | ||
+ | * '' | ||
+ | * you can only set '' | ||
- | you can only set sym or z. | + | == examples |
- | + | < | |
- | examples:: | + | |
set_psp(' | set_psp(' | ||
set_psp(z=6, | set_psp(z=6, | ||
+ | </ | ||
+ | |||
+ | < | ||
set_psp_database(self, | set_psp_database(self, | ||
行 78: | 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, | ||
+ | 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.1558684009.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)