From c2332ed02b2c2dd1365794ab90991c7b89befb8c Mon Sep 17 00:00:00 2001
From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk>
Date: Wed, 3 Aug 2016 17:24:40 +0100
Subject: [PATCH] more fixes
---
parser/parser-castep/CastepTSParser.py | 6 ++++--
1 file changed, 4 insertions(+), 2 deletions(-)
diff --git a/parser/parser-castep/CastepTSParser.py b/parser/parser-castep/CastepTSParser.py
index 7822b21..d12312f 100644
--- a/parser/parser-castep/CastepTSParser.py
+++ b/parser/parser-castep/CastepTSParser.py
@@ -130,7 +130,7 @@ class CastepTSParserContext(object):
Hr_J_converter = float(4.35974e-18)
HrK_to_K_coverter= float(3.1668114e-6)
-
+ evAtoN = float(1.6021766e-9)
self.total_energy_final = Hr_J_converter * energy_final[0]
@@ -164,6 +164,7 @@ class CastepTSParserContext(object):
f = f.split()
f = [float(k) for k in f]
f_st_intf = f
+ f_st_intf = [x * evAtoN for x in f_st_intf]
self.md_forces_final.append(f_st_intf)
# self.total_forces_final.append(self.md_forces_final)
@@ -179,7 +180,7 @@ class CastepTSParserContext(object):
Hr_J_converter = float(4.35974e-18)
HrK_to_K_coverter= float(3.1668114e-6)
-
+ evAtoN = float(1.6021766e-9)
# for i in range (len(path_product)):
# self.path_pro = path_product[i]
@@ -215,6 +216,7 @@ class CastepTSParserContext(object):
f = f.split()
f = [float(k) for k in f]
f_st_intp = f
+ f_st_intp = [x * evAtoN for x in f_st_intp]
self.md_forces_pro.append(f_st_intp)
def onClose_section_run(self, backend, gIndex, section):
--
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