From dff67c8f3fa453955a53f1664e77379640c7c39e Mon Sep 17 00:00:00 2001
From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk>
Date: Tue, 6 Sep 2016 13:32:50 +0100
Subject: [PATCH] units
---
parser/parser-onetep/OnetepCellParser.py | 6 +++---
parser/parser-onetep/OnetepParser.py | 2 +-
2 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/parser/parser-onetep/OnetepCellParser.py b/parser/parser-onetep/OnetepCellParser.py
index b4e0145..2613024 100644
--- a/parser/parser-onetep/OnetepCellParser.py
+++ b/parser/parser-onetep/OnetepCellParser.py
@@ -119,7 +119,7 @@ class OnetepCellParserContext(object):
for i in range(0, self.at_nr):
pos[i] = pos[i].split()
pos[i] = [float(j) for j in pos[i]]
- pos[i]= [i * bohr_to_m for i in pos[i]]
+ pos[i]= [ii * bohr_to_m for ii in pos[i]]
self.onetep_atom_positions_store.append(pos[i])
elif unitsap[0] == 'ang':
@@ -130,7 +130,7 @@ class OnetepCellParserContext(object):
for i in range(0, self.at_nr):
pos[i] = pos[i].split()
pos[i] = [float(j) for j in pos[i]]
- pos[i]= [i * ang_to_m for i in pos[i]]
+ pos[i]= [ii * ang_to_m for ii in pos[i]]
self.onetep_atom_positions_store.append(pos[i])
else:
@@ -146,7 +146,7 @@ class OnetepCellParserContext(object):
for i in range(0, self.at_nr):
pos[i] = pos[i].split()
pos[i] = [float(j) for j in pos[i]]
- pos[i]= [i * bohr_to_m for i in pos[i]]
+ pos[i]= [ii * bohr_to_m for ii in pos[i]]
self.onetep_atom_positions_store.append(pos[i])
#get cached values of onetep_store_atom_labels
diff --git a/parser/parser-onetep/OnetepParser.py b/parser/parser-onetep/OnetepParser.py
index 8ad338d..49fa89f 100644
--- a/parser/parser-onetep/OnetepParser.py
+++ b/parser/parser-onetep/OnetepParser.py
@@ -787,7 +787,7 @@ class OnetepParserContext(object):
for i in range(0, self.at_nr_opt):
pos_opt[i] = pos_opt[i].split()
pos_opt[i] = [float(j) for j in pos_opt[i]]
- pos_opt[i] = [i * bohr_to_m for i in pos_opt[i]]
+ pos_opt[i] = [ii * bohr_to_m for ii in pos_opt[i]]
self.onetep_optimised_atom_positions.append(pos_opt[i])
backend.addArrayValues('x_onetep_atom_positions', np.asarray(self.onetep_optimised_atom_positions[-self.number_of_atoms[0][0]:]))
# # # print pos_opt[i]
--
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