From eebcb64bc4afb31bb57f08a31dcfdf38291c12f6 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Wed, 29 Nov 2017 18:41:06 +0100
Subject: [PATCH] remove LDA_X from GGA_X_WC
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 3 +++
test/xc_functionals/refactor_test/testuite-xc.ref.log | 3 ---
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index 72b4950..7cd24d7 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -541,6 +541,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_WC",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "wcx",
'x_qe_xc_igcx_comment': "Wu-Cohen",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index c3dd88a..249ef74 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -212,9 +212,6 @@ qe_xc: 0.00 WC ( 1 4 11 4 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 REVPBE ( 1 4 4 4 0 0)
--
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