From c9b1ea489708db01dd5487f41c545d4994667437 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 04:22:22 +0100
Subject: [PATCH] remove LDA_X from q2dx
---
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 3962cf0..dbc786e 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -646,6 +646,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_Q2D",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "q2dx",
'x_qe_xc_igcx_comment': "Q2D exchange grad corr",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index fe318c1..ac732f8 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -536,9 +536,6 @@ qe_xc: 0.00 SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
--
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