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ase:jacapo:psp

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--- ase:jacapo:psp [2019/05/24 16:41] – 作成 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 file =====
+<code>
+set_pseudopotentials(self, pspdict)
+</code>
+Set all the pseudopotentials from a dictionary.
+The dictionary should have this form::
+  {symbol1: path1,
+   symbol2: path2}
+<code>
+  get_psp(self, sym=None, z=None)
+</code>
+^argument^type^notes^
+|sym |string  |the chemical symbol of the species   |
+|z |integer  |the atomic number of the species  |
+  * ''get_psp'' get the pseudopotential filename from the psp database
+  * you can only specify ''sym'' or ''z''. Returns the pseudopotential filename, not the full path.
+=== set_psp ===
+<code>
+set_psp(self, sym=None, z=None, psp=None)
+</code>
+^argument^type^notes^
+|sym |string  |chemical symbol of the species  |
+|z |integer  |the atomic number of the species  |
+|psp |string  |filename of the pseudopotential  |
+  * ''set_psp'' set the pseudopotential file for a species or an atomic number.
+  * you can only set ''sym'' or ''z''.
+== examples ==
+<code>
+set_psp('N',psp='pspfile')
+set_psp(z=6,psp='pspfile')
+</code>
+<code>
+set_psp_database(self, xc=None)
+get the xc-dependent psp database
+:Parameters:
+xc : string
+one of 'PW91', 'PBE', 'revPBE', 'RPBE', 'PZ'
+not all the databases are complete, and that means
+some psp do not exist.
+note: this function is not supported fully. only pw91 is
+imported now. Changing the xc at this point results in loading
+a nearly empty database, and I have not thought about how to
+resolve that
+</code>
+===== Nuclear charge =====
+<code>
+get_psp_nuclear_charge(self, psp)
+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.
+</code>
+===== Valence charge =====
+<code>
+get_number_of_electrons = get_valence(self, atoms=None)
+get_psp_valence(self, psp)
+get the psp valence charge on an atom from the pspfile.
+</code>
+<code>
+get_valence(self, atoms=None)
+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, or the psp
+may be defined by an absolute or relative path. This function
+deals with all these possibilities.
+</code>

ase/jacapo/psp.1558683691.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)