From 99a190a6500ff87fc2149cc06b8709ac35425db9 Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Wed, 16 Nov 2016 13:51:16 +0100
Subject: [PATCH] Fixed bug with total energy
---
parser/parser-elk/parser_elk.py | 17 ++++++++++-------
1 file changed, 10 insertions(+), 7 deletions(-)
diff --git a/parser/parser-elk/parser_elk.py b/parser/parser-elk/parser_elk.py
index 2243594..600daa3 100644
--- a/parser/parser-elk/parser_elk.py
+++ b/parser/parser-elk/parser_elk.py
@@ -14,14 +14,15 @@ class ElkContext(object):
self.parser = None
def initialize_values(self):
- """allows to reset values if the same superContext is used to parse different files"""
- self.metaInfoEnv = self.parser.parserBuilder.metaInfoEnv
+ """allows to reset values if the same superContext is used to parse different files"""
+ self.metaInfoEnv = self.parser.parserBuilder.metaInfoEnv
def startedParsing(self, path, parser):
- """called when parsing starts"""
- self.parser = parser
- # allows to reset values if the same superContext is used to parse different files
- self.initialize_values()
+ """called when parsing starts"""
+ self.parser = parser
+ # allows to reset values if the same superContext is used to parse different files
+ self.initialize_values()
+ self.enTot = []
def onClose_x_elk_section_lattice_vectors(self, backend, gIndex, section):
latticeX = section["x_elk_geometry_lattice_vector_x"]
@@ -111,6 +112,8 @@ class ElkContext(object):
backend.addArrayValues("eigenvalues_values", np.asarray([eigvalVal]))
backend.addArrayValues("eigenvalues_occupation", np.asarray([eigvalOcc]))
+ backend.addValue("energy_total", self.enTot[-1])
+
def onClose_section_system(self, backend, gIndex, section):
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
self.secSystemDescriptionIndex = gIndex
@@ -128,7 +131,7 @@ class ElkContext(object):
def onClose_section_scf_iteration(self, backend, gIndex, section):
Etot = section["energy_total_scf_iteration"]
- backend.addValue("energy_total", Etot[-1])
+ self.enTot.append(Etot[0])
# description of the input
mainFileDescription = \
--
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