From 5e5c1b31449e3b197ac72b0a6341832c8c4486d8 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 07:27:08 +0100
Subject: [PATCH] remove LDA_C_LYP from blyp
---
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 16f3d2f..3c14520 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -821,6 +821,9 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_LYP",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_C_LYP',
+ }],
'xc_section_method': {
'x_qe_xc_igcc_name': "blyp",
'x_qe_xc_igcc_comment': "Lee-Yang-Parr",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index a4cfce1..5d12d2b 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -368,9 +368,6 @@ qe_xc: 0.00 OLYP ( 0 3 6 3 0 0)
},
{
"XC_functional_name": "GGA_X_OPTX"
- },
- {
- "XC_functional_name": "LDA_C_LYP"
}
]
qe_xc: 0.00 PBESOL ( 1 4 10 8 0 0)
--
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