From 926d68ba063dfbca2dcf3aa6ce9ebb8a429a4239 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Mon, 4 Dec 2017 17:47:24 +0100
Subject: [PATCH] map B3LYP with EXX_FRACTION==0 to GGA_XC_B3LYP_x_qe

---
 parser/parser-quantum-espresso/QuantumEspressoXC.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index bb9060e..b3742e2 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -1155,6 +1155,11 @@ LIBXC_SHORTCUT = {
             'XC_functional_name': "HYB_GGA_XC_B3LYP",
          }]
     },
+    "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": {
+        'xc_terms': [{
+            'XC_functional_name': "GGA_XC_B3LYP_x_qe",
+         }]
+    },
     "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": {
         'xc_terms': [{
             'XC_functional_name': "HYB_GGA_XC_PBEH",
-- 
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