From 29a455c47caecc9ac47d0449d97a02934647e23a Mon Sep 17 00:00:00 2001
From: Mikkel Strange <strange@chem.ku.dk>
Date: Wed, 2 Mar 2016 18:51:01 +0100
Subject: [PATCH] added smearing info
---
parser/parser-gpaw/parser.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/parser/parser-gpaw/parser.py b/parser/parser-gpaw/parser.py
index a03930e..5e9f079 100644
--- a/parser/parser-gpaw/parser.py
+++ b/parser/parser-gpaw/parser.py
@@ -73,6 +73,10 @@ def parse(filename):
c(r.CartesianForces, 'bohr/hartree'))
with o(p, 'section_method'):
p.addValue('XC_functional', r.XCFunctional)
+ if 'FermiWidth' in r:
+ p.addValue('smearing_kind', 'fermi')
+ p.addRealVaule('smearing_width',
+ cu(r.FermiWidth, 'hartree'))
with o(p, 'section_eigenvalues_group'):
for eps_kn, occ_kn in zip(r.Eigenvalues, r.OccupationNumbers):
with o(p, 'section_eigenvalues'):
--
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