From e1e9f5bb358cad414c82f7f64000d78f0f7b5358 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 12:22:51 +0100
Subject: [PATCH] remove LDA_C_PW from pbesol gradient correction
---
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 be1bee0..9d34dc8 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -887,6 +887,9 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_PBE_SOL",
}],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': 'LDA_C_PW',
+ }],
'xc_section_method': {
'x_qe_xc_igcc_name': "psc",
'x_qe_xc_igcc_comment': "PBEsol corr",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 2da8dbc..9d74a95 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -373,9 +373,6 @@ qe_xc: 0.00 PBESOL ( 1 4 10 8 0 0)
},
{
"XC_functional_name": "GGA_X_PBE_SOL"
- },
- {
- "XC_functional_name": "LDA_C_PW"
}
]
qe_xc: 0.00 EV93 ( 1 4 25 0 0 0)
--
GitLab