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", -- GitLab