From d4db3123b1b3d303a4559dc33915e20ee6dbbdba Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 04:19:18 +0100
Subject: [PATCH] remove LDA_X from sogga
---
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 c7b3551..3962cf0 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -621,6 +621,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_SOGGA",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "sox",
'x_qe_xc_igcx_comment': "sogga",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 0857124..fe318c1 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -458,9 +458,6 @@ qe_xc: 0.00 SOGGA ( 1 4 17 4 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 PBE ( 1 4 3 4 0 0)
--
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