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ase:jacapo:psp

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--- ase:jacapo:psp [2019/05/24 16:53] – [Pseudopotential file] kimi
+++ ase:jacapo:psp [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 10: / 行 10: @@
   {symbol1: path1,
-  symbol2: path2}
+   symbol2: path2}
 <code>
-get_psp(self, sym=None, z=None)
+  get_psp(self, sym=None, z=None)
-get the pseudopotential filename from the psp database
+</code>
+^argument^type^notes^
+|sym |string  |the chemical symbol of the species   |
+|z |integer  |the atomic number of the species  |
-:Parameters:
+  * ''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.
-sym : string
+=== set_psp ===
-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.
-</code>
 <code>
 set_psp(self, sym=None, z=None, psp=None)
-set the pseudopotential file for a species or an atomic number.
+</code>
-:Parameters:
+^argument^type^notes^
+|sym |string  |chemical symbol of the species  |
+|z |integer  |the atomic number of the species  |
+|psp |string  |filename of the pseudopotential  |
-sym : string
+  * ''set_psp'' set the pseudopotential file for a species or an atomic number.
-chemical symbol of the species
+  * you can only set ''sym'' or ''z''.
-z : integer
-the atomic number of the species
-psp : string
-filename of the pseudopotential
-you can only set sym or z.
-examples::
+== examples ==
+<code>
 set_psp('N',psp='pspfile')
 set_psp(z=6,psp='pspfile')
 </code>
 <code>
@@ 行 72: / 行 61: @@
 resolve that
 </code>
 ===== Nuclear charge =====
@@ 行 91: / 行 79: @@
 <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.

ase/jacapo/psp.1558684416.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)