From d768775703af7e99f887be218fa373779e07f28d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Pavel=20Ondra=C4=8Dka?= <pavel.ondracka@gmail.com>
Date: Wed, 28 Oct 2020 13:15:28 +0100
Subject: [PATCH] Save the last energy_total_scf_iteration as energy_total
---
wien2kparser/parser_wien2k.py | 9 +++++++++
1 file changed, 9 insertions(+)
diff --git a/wien2kparser/parser_wien2k.py b/wien2kparser/parser_wien2k.py
index caf2ae8..85634c1 100644
--- a/wien2kparser/parser_wien2k.py
+++ b/wien2kparser/parser_wien2k.py
@@ -55,6 +55,7 @@ class Wien2kContext(object):
self.secSystemIndex = None
self.scfIterNr = 0
self.spinPol = None
+ self.eTot = None
def startedParsing(self, path, parser):
"""called when parsing starts"""
@@ -128,12 +129,16 @@ class Wien2kContext(object):
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+
# write number of SCF iterations
backend.addValue('number_of_scf_iterations', self.scfIterNr)
# write the references to section_method and section_system
backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex)
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
+ if self.eTot is not None:
+ backend.addValue("energy_total", self.eTot)
+
mainFile = self.parser.fIn.fIn.name
eigvalKpoint=[]
@@ -281,6 +286,10 @@ class Wien2kContext(object):
self.spinPol = False
else:
self.spinPol = True
+
+ eTot = section["energy_total_scf_iteration"]
+ if eTot is not None:
+ self.eTot = eTot[0]
# description of the input
mainFileDescription = SM(
--
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