From 4cd9cdcc7cf6ffc03e57a465ffda1da289a7b08c Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Mon, 4 Dec 2017 16:13:20 +0100
Subject: [PATCH] fixed small bug in dos
---
parser/parser-exciting/exciting_parser_dos.py | 4 ++--
parser/parser-exciting/exciting_parser_gw.py | 2 +-
parser/parser-exciting/parser_exciting.py | 5 ++---
3 files changed, 5 insertions(+), 6 deletions(-)
diff --git a/parser/parser-exciting/exciting_parser_dos.py b/parser/parser-exciting/exciting_parser_dos.py
index 7b251a7..c45d33e 100644
--- a/parser/parser-exciting/exciting_parser_dos.py
+++ b/parser/parser-exciting/exciting_parser_dos.py
@@ -54,11 +54,11 @@ class DosHandler(xml.sax.handler.ContentHandler):
self.inDosProj = True
elif name == "point":
if self.inDos:
- self.totDos.append(ha_per_joule*float(attrs.getValue('dos')))
+ self.totDos.append(float(attrs.getValue('dos'))/ha_per_joule)
# self.energy.append(float(attrs.getValue('e')))
self.energy.append(fromH(float(attrs.getValue('e'))))
elif self.inDosProj:
- self.dosProj.append(ha_per_joule*float(attrs.getValue('dos')))
+ self.dosProj.append(float(attrs.getValue('dos'))/ha_per_joule)
# self.energy.append(float(attrs.getValue('e')))
self.energy.append(fromH(float(attrs.getValue('e'))))
elif name == "diagram":
diff --git a/parser/parser-exciting/exciting_parser_gw.py b/parser/parser-exciting/exciting_parser_gw.py
index 35795db..7cfa316 100644
--- a/parser/parser-exciting/exciting_parser_gw.py
+++ b/parser/parser-exciting/exciting_parser_gw.py
@@ -169,7 +169,7 @@ class GWParser(object):
if not s: break
s = s.strip()
s = s.split()
- ene, value = fromH(float(s[0])), ha_per_joule*float(s[1])
+ ene, value = fromH(float(s[0])), float(s[1])/ha_per_joule
dosEnergies.append(ene)
if not self.spinTreat:
for i in range(0,2):
diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py
index 00246d7..fbca349 100644
--- a/parser/parser-exciting/parser_exciting.py
+++ b/parser/parser-exciting/parser_exciting.py
@@ -271,9 +271,8 @@ class ExcitingParserContext(object):
smearing_internal_map = {
"Gaussian": ['gaussian'],
- "Methfessel-Paxton 1": ['methfessel-paxton'],
- "Methfessel-Paxton 2": ['methfessel-paxton'],
- "Fermi Dirac": ['fermi'],
+ "Methfessel-Paxton": ['methfessel-paxton'],
+ "Fermi-Dirac": ['fermi'],
"Extended": ['tetrahedra']
}
--
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