From d46330b930661d995c71461f9ee17754dceb9bb5 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Tue, 5 Dec 2017 10:09:21 +0100
Subject: [PATCH] clarify by introducing GGA_C_B3LYP_x_qe
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 4 +++-
test/xc_functionals/refactor_test/testuite-xc.ref.log | 7 +++++--
2 files changed, 8 insertions(+), 3 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index 3b65310..775cfa1 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -1157,7 +1157,9 @@ LIBXC_SHORTCUT = {
},
"0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": {
'xc_terms': [{
- 'XC_functional_name': "GGA_XC_B3LYP_x_qe",
+ 'XC_functional_name': "GGA_X_B88",
+ }, {
+ 'XC_functional_name': "GGA_C_B3LYP_x_qe",
}]
},
"GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": {
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 8ab9f8f..01943d1 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -666,7 +666,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
]
qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
{
- "XC_functional": "GGA_XC_B3LYP_x_qe",
+ "XC_functional": "GGA_C_B3LYP_x_qe+GGA_X_B88",
"x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp",
@@ -682,7 +682,10 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
}
[
{
- "XC_functional_name": "GGA_XC_B3LYP_x_qe"
+ "XC_functional_name": "GGA_C_B3LYP_x_qe"
+ },
+ {
+ "XC_functional_name": "GGA_X_B88"
}
]
qe_xc: 0.00 SLA PW PBX PBC (1434)
--
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