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seminar:jacapo_ref

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--- seminar:jacapo_ref [2019/05/22 14:13] – [Parameter] kimi
+++ seminar:jacapo_ref [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 26: / 行 26: @@
 |''xc''       |string|set the exchange-correlation functional.  one of ['PZ','VWN','PW91','PBE','RPBE','revPBE'],|
 |''dipole''   |boolean|turn the dipole correction on (True) or off (False)|
-|:::   |dictionary |of parameters to fine-tune behavior|
+|:::   |dictionary |parameters to fine-tune behavior|
 |''nbands'' |integer|set the number of bands|
 |''symmetry''|Boolean|Turn symmetry reduction on (True) or off (False)|
 |''stress''|Boolean|Turn stress calculation on (True) or off (False)(( ase.calculators.jacapo.jacapo.DacapoInput: stress keyword is deprecated. you must use calculate_stress instead))|
+Sample of ''dipole'' dictionary (Default on True-case):
-    {'status':False,
-    'mixpar':0.2,
-    'initval':0.0,
-    'adddipfield':0.0,
-    'position':None}
-  nbands : integer
-    set the number of bands
-  symmetry : Boolean
-    Turn symmetry reduction on (True) or off (False)
-  stress : Boolean
-    Turn stress calculation on (True) or off (False)
 <code>
+dipole = {'status':False,
+          'mixpar':0.2,
+          'initval':0.0,
+          'adddipfield':0.0,
+          'position':None}
+</code>
+===== Class methods =====
+  * [[ase:jacapo:jcl|JOB control]]
+  * [[ase:jacapo:params|Get/Set constuctor parameters]]
+  * [[ase:jacapo:results|Get calculation results]]
+  * [[ase:jacapo:cond|Get/Set calculation condition]]
+  * [[ase:jacapo:psp|Pseudopotential related method]]
+  * [[ase:jacapo:pdos|Projected DOS related method]]
+===== Static methods =====
+<code python>read_atoms(filename)
+</code>
+read atoms and calculator from an existing netcdf file.
+==== Parameters ====
+^keyword^type^notes^
+|filename|string|name of file to read from.|
+==== example ====
+<code python>
+atoms = Jacapo.read_atoms(ncfile)
+calc = atoms.get_calculator()
+</code>
+this method is here for legacy purposes. I used to use it alot.
+===== Function =====
+function read in module ase.calculators.jacapo.jacapo:
+<code python>read(ncfile)
 </code>
+return atoms and calculator from ncfile
+==== example ====
+<code python>
+atoms, calc = read('co.nc')
+</code>
 ===== Notes =====
@@ 行 56: / 行 78: @@
 Modification of the nc file only occurs at calculate time if needed
+we read everything directly from the ncfile to prevent
+triggering any calculations
 <code python>calc = Jacapo('CO.nc')

seminar/jacapo_ref.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1