From 806fdd822e8da8b443b80685bb8d8c58c39d2b12 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 05:46:40 +0100
Subject: [PATCH] remove LDA_X from ob86, evx and b86r
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 9 +++++++++
test/xc_functionals/refactor_test/testuite-xc.ref.log | 6 ------
2 files changed, 9 insertions(+), 6 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index dcb5f2d..a5eeef9 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -715,6 +715,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "x_qe_GGA_X_OPTB86_VDW",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "ob86",
'x_qe_xc_igcx_comment': "optB86b exchange",
@@ -725,6 +728,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_EV93",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "evx",
'x_qe_xc_igcx_comment': "Engel-Vosko exchange",
@@ -735,6 +741,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B86_R",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_X',
+ }],
'xc_section_method': {
'x_qe_xc_igcx_name': "b86r",
'x_qe_xc_igcx_comment': "revised Becke (b86b)",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 511364d..55717f5 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -300,9 +300,6 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
{
"XC_functional_name": "LDA_C_PW"
},
- {
- "XC_functional_name": "LDA_X"
- },
{
"XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
},
@@ -423,9 +420,6 @@ qe_xc: 0.00 EV93 ( 1 4 25 0 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 SOGGA ( 1 4 17 4 0 0)
--
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