From 24e03ae2f07a461ed22a924be483477a635197fd Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Fri, 12 Jan 2018 10:23:23 +0100
Subject: [PATCH] changed to Pa
---
parser/parser-elastic/parser_elastic.py | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/parser/parser-elastic/parser_elastic.py b/parser/parser-elastic/parser_elastic.py
index e944920..2d568de 100644
--- a/parser/parser-elastic/parser_elastic.py
+++ b/parser/parser-elastic/parser_elastic.py
@@ -63,8 +63,8 @@ class SampleContext(object):
def onClose_section_method(self, backend, gIndex, section):
ha_per_joule = convert_unit(1, "hartree", "J")
-# giga = 10**9
- giga = 1.0
+ giga = 10**9
+# giga = 1.0
# SGN = int(section["x_elastic_space_group_number"][0])
# print("SGN=",SGN)
elCode = section['x_elastic_code']
@@ -330,7 +330,7 @@ class SampleContext(object):
CrossVal_eta_tot[-1].append([])
elif len(s) >= 20 and s.split()[0] != '#':
CrossVal_eta, CrossVal_values = s.split()
- CrossVal_val_tot[-1][-1].append(float(CrossVal_values))
+ CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule)
CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta))
f.close()
else:
@@ -345,8 +345,8 @@ class SampleContext(object):
CrossVal_eta_tot[-1].append([])
elif len(s) >= 20 and s.split()[0] != '#':
CrossVal_eta, CrossVal_values = s.split()
- CrossVal_val_tot[-1][-1].append(float(CrossVal_values))
- CrossVal_val_tot[-1][-1].append(float(CrossVal_values))
+ CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule)
+ CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta))
f.close()
CrossVal6_val.append(CrossVal_val_tot[i-1][0])
CrossVal4_val.append(CrossVal_val_tot[i-1][1])
--
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