From a73af517c61cbe7b919e5023c9f0827e1f5c3f4a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Pavel=20Ondra=C4=8Dka?= <pavel.ondracka@gmail.com>
Date: Thu, 5 Nov 2020 09:38:43 +0100
Subject: [PATCH] Parse k-points from the *.klist file
---
wien2kparser/parser_wien2k.py | 20 ++++++++++++++++++++
1 file changed, 20 insertions(+)
diff --git a/wien2kparser/parser_wien2k.py b/wien2kparser/parser_wien2k.py
index 19ed95f..faeb7f0 100644
--- a/wien2kparser/parser_wien2k.py
+++ b/wien2kparser/parser_wien2k.py
@@ -201,6 +201,26 @@ class Wien2kContext(object):
else:
backend.addValue("number_of_spin_channels", 1)
+ mainFile = self.parser.fIn.fIn.name
+
+ #read kpoints from the klist file
+ klistFile = mainFile[:-4] + ".klist"
+ if os.path.exists(klistFile):
+ with open(klistFile) as f:
+ kMeshWeights=[]
+ weightsSum=0.0
+ kMeshPoints=[]
+ for l in f:
+ tmp = l.split()
+ if len(tmp) >= 6:
+ kMeshWeights.append(float(tmp[5]))
+ weightsSum += kMeshWeights[-1]
+ kMeshPoints.append([float(tmp[1])/float(tmp[4]), float(tmp[2])/float(tmp[4]), float(tmp[3])/float(tmp[4])])
+ elif tmp[0] == 'END': break
+ kMeshWeights = [w/weightsSum for w in kMeshWeights]
+ backend.addArrayValues("k_mesh_points", np.asarray(kMeshPoints))
+ backend.addArrayValues("k_mesh_weights", np.asarray(kMeshWeights))
+
def onClose_section_scf_iteration(self, backend, gIndex, section):
#Trigger called when section_scf_iteration is closed.
--
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