From ef04757d67a39646753eb34ac39d60e3363a5f54 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Wed, 29 Nov 2017 18:58:56 +0100
Subject: [PATCH] remove LDA_X from HSE06
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 3 +++
test/xc_functionals/refactor_test/testuite-xc.ref.log | 6 ------
2 files changed, 3 insertions(+), 6 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index 7cd24d7..fa678d3 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -554,6 +554,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "HYB_GGA_XC_HSE06",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "hse",
'x_qe_xc_igcx_comment': "HSE screened exchange",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 249ef74..8b6232c 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -994,9 +994,6 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
@@ -1052,9 +1049,6 @@ qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
--
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