From 18cbbd2df8e81e56a90b4c4ee2b70af888ed09ac Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 06:53:01 +0100
Subject: [PATCH] remove LDA_C_PW from p86
---
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 e1567c3..555b764 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -795,6 +795,9 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_P86",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_C_PW',
+ }],
'xc_section_method': {
'x_qe_xc_igcc_name': "p86",
'x_qe_xc_igcc_comment': "Perdew86",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 55717f5..3289efc 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -131,9 +131,6 @@ qe_xc: 0.00 OPTBK88 ( 1 4 23 1 0 0)
},
{
"XC_functional_name": "GGA_X_OPTB88_VDW"
- },
- {
- "XC_functional_name": "LDA_C_PW"
}
]
qe_xc: 0.00 VDW-DF2 ( 0 413 0 2)
--
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