From a0b60aa80b11baedf7278bf381d414fcadb1d5a8 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 05:01:41 +0100
Subject: [PATCH] gau-pbe is a hybrid, so set name and parameters accordingly
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index dbc786e..f6b4446 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -657,7 +657,11 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
- 'XC_functional_name': "x_qe_GGA_X_GAUP",
+ 'XC_functional_name': "x_qe_HYB_GGA_X_GAUP",
+ 'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0
+ }, {
+ 'XC_functional_name': "GGA_X_PBE",
+ 'exx_compute_weight': lambda exx: 0.0 if (abs(exx) > 0.01) else 1.0
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "gaup",
--
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