From 409579f4dc0b8c6ef9760d87272aee05c6806a74 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 06:11:18 +0100
Subject: [PATCH] set weights in x3lp gradient exchange correction according to
qe5.4 source
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index 1aabdf2..c7891c4 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -767,9 +767,13 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B88",
'XC_functional_weight': 0.542,
+ 'exx_compute_weight':
+ lambda exx: 0.542 if (abs(exx) > 0.01) else 1.0
}, {
'XC_functional_name': "GGA_X_PW91",
'XC_functional_weight': 0.167,
+ 'exx_compute_weight':
+ lambda exx: 0.167 if (abs(exx) > 0.01) else 0.0
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "x3lp",
--
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