From 071ba2b96e1a4b859dc3dad0b00751c76eda7248 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Fri, 1 Dec 2017 11:22:25 +0100
Subject: [PATCH] compute XC_functional string representation
---
.../parser-quantum-espresso/QuantumEspressoXC.py | 14 ++++++++++++++
1 file changed, 14 insertions(+)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index 2e225c4..de4ec2a 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -84,6 +84,8 @@ def translate_qe_xc_num(xc_functional_num, exact_exchange_fraction=None):
xc_data_subtract, this_term, exact_exchange_fraction)
apply_terms_subtract(xc_data, xc_data_subtract)
apply_terms_filter(xc_data)
+ xc_functional = xc_functional_str(xc_data)
+ xc_section_method['XC_functional'] = xc_functional
result = []
for k in sorted(xc_data.keys()):
v = xc_data[k]
@@ -131,6 +133,18 @@ def apply_terms_filter(xc_data):
v.pop('exx_compute_weight', None)
+def xc_functional_str(xc_data):
+ result = ''
+ for k in sorted(xc_data.keys()):
+ v = xc_data[k]
+ if len(result) > 0 and v.get('XC_functional_weight', 1.0) > 0:
+ result += '+'
+ if v.get('XC_functional_weight', None) is not None:
+ result += '%.3f*' % (v['XC_functional_weight'])
+ result += v['XC_functional_name']
+ return result
+
+
# origin: espresso-5.4.0/Modules/funct.f90
EXCHANGE = [
None,
--
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