From f90e2d25e2528cd4168239175cc7b68d056b70e0 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 12:41:56 +0100
Subject: [PATCH] remove 0.871*LDA_C_LYP from x3lp grad corr.
---
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 5afe43d..7409b01 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -955,6 +955,10 @@ CORRELATION_GRADIENT_CORRECTION = [
'XC_functional_name': "GGA_C_LYP",
'XC_functional_weight': 0.871,
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_C_LYP',
+ 'XC_functional_weight': 0.871,
+ }],
'xc_section_method': {
'x_qe_xc_igcc_name': "x3lp",
'x_qe_xc_igcc_comment': "X3LYP (Lee-Yang-Parr*0.871)",
--
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