Commit d46330b9 authored by Henning Glawe's avatar Henning Glawe
Browse files

clarify by introducing GGA_C_B3LYP_x_qe

parent a6eee81b
......@@ -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": {
......
......@@ -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)
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment