From cca3a16cd9d703ab13b69ef21114ebfc442d1f37 Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Wed, 10 Aug 2016 17:31:47 +0200
Subject: [PATCH] added eigenvalues
---
parser/parser-elk/parser_elk.py | 15 +++++++++++++++
1 file changed, 15 insertions(+)
diff --git a/parser/parser-elk/parser_elk.py b/parser/parser-elk/parser_elk.py
index 1f14ccb..438b7d2 100644
--- a/parser/parser-elk/parser_elk.py
+++ b/parser/parser-elk/parser_elk.py
@@ -44,6 +44,7 @@ class ElkContext(object):
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "TDOS.OUT")
+ eigvalFile = os.path.join(dirPath, "EIGVAL.OUT")
if os.path.exists(dosFile):
dosGIndex=backend.openSection("section_dos")
with open(dosFile) as f:
@@ -62,6 +63,20 @@ class ElkContext(object):
backend.addArrayValues("dos_values", np.asarray(dosV))
backend.addArrayValues("dos_energies", np.asarray(dosE))
backend.closeSection("section_dos", dosGIndex)
+ if os.path.exists(eigvalFile):
+ eigvalGIndex = backend.openSection("section_eigenvalues")
+ with open(eigvalFile) as g:
+ eigvalKpoint=[]
+ eigvalVal=[]
+ eigvalOcc=[]
+ fromH = unit_conversion.convert_unit_function("hartree", "J")
+ while 1:
+ s = g.readline()
+ if not s: break
+ s = s.strip()
+ if len(s) > 50:
+ eigvalKpoint.append(list(map(float, s.split()[1:4])))
+ backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint))
def onClose_section_system(self, backend, gIndex, section):
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
--
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