diff --git a/examples/job/screen_functionals.py b/examples/job/screen_functionals.py
index 94d3bbd0..0223075b 100644
--- a/examples/job/screen_functionals.py
+++ b/examples/job/screen_functionals.py
@@ -1,7 +1,6 @@
from tcutility.job import ADFJob
from tcutility.data import functionals
-from tcutility import results, log
-from yutility import pathfunc
+from tcutility import results, log, pathfunc
# run the calculations:
available_functionals = functionals.get_available_functionals()
diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json
index e0c9dba4..0acb8379 100644
--- a/src/tcutility/data/available_functionals.json
+++ b/src/tcutility/data/available_functionals.json
@@ -1,6 +1,8 @@
{
"category": "LDA",
"name": "VWN",
+ "name_latex": "VWN",
+ "name_html": "VWN",
"path_safe_name": "VWN",
"use_libxc": false,
"includes_disp": false,
@@ -20,6 +22,8 @@
{
"category": "LDA",
"name": "PW92",
+ "name_latex": "PW92",
+ "name_html": "PW92",
"path_safe_name": "PW92",
"use_libxc": false,
"includes_disp": false,
@@ -39,6 +43,8 @@
{
"category": "LDA",
"name": "Xonly",
+ "name_latex": "Xonly",
+ "name_html": "Xonly",
"path_safe_name": "Xonly",
"use_libxc": false,
"includes_disp": false,
@@ -58,6 +64,8 @@
{
"category": "LDA",
"name": "Xalpha",
+ "name_latex": "Xalpha",
+ "name_html": "Xalpha",
"path_safe_name": "Xalpha",
"use_libxc": false,
"includes_disp": false,
@@ -77,6 +85,8 @@
{
"category": "GGA",
"name": "BP86",
+ "name_latex": "BP86",
+ "name_html": "BP86",
"path_safe_name": "BP86",
"use_libxc": false,
"includes_disp": false,
@@ -96,6 +106,8 @@
{
"category": "GGA",
"name": "BP86-D",
+ "name_latex": "BP86-D",
+ "name_html": "BP86-D",
"path_safe_name": "BP86-D",
"use_libxc": false,
"includes_disp": false,
@@ -117,6 +129,8 @@
{
"category": "GGA",
"name": "BP86-D3",
+ "name_latex": "BP86-D3",
+ "name_html": "BP86-D3",
"path_safe_name": "BP86-D3",
"use_libxc": false,
"includes_disp": false,
@@ -138,6 +152,8 @@
{
"category": "GGA",
"name": "BP86-D3(BJ)",
+ "name_latex": "BP86-D3(BJ)",
+ "name_html": "BP86-D3(BJ)",
"path_safe_name": "BP86-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -159,6 +175,8 @@
{
"category": "GGA",
"name": "BP86-D4",
+ "name_latex": "BP86-D4",
+ "name_html": "BP86-D4",
"path_safe_name": "BP86-D4",
"use_libxc": false,
"includes_disp": false,
@@ -180,6 +198,8 @@
{
"category": "GGA",
"name": "BP86-dDsC",
+ "name_latex": "BP86-dDsC",
+ "name_html": "BP86-dDsC",
"path_safe_name": "BP86-dDsC",
"use_libxc": false,
"includes_disp": false,
@@ -201,6 +221,8 @@
{
"category": "GGA",
"name": "PW91",
+ "name_latex": "PW91",
+ "name_html": "PW91",
"path_safe_name": "PW91",
"use_libxc": false,
"includes_disp": false,
@@ -220,6 +242,8 @@
{
"category": "GGA",
"name": "PW91-dUFF",
+ "name_latex": "PW91-dUFF",
+ "name_html": "PW91-dUFF",
"path_safe_name": "PW91-dUFF",
"use_libxc": false,
"includes_disp": false,
@@ -241,6 +265,8 @@
{
"category": "GGA",
"name": "mPW",
+ "name_latex": "mPW",
+ "name_html": "mPW",
"path_safe_name": "mPW",
"use_libxc": false,
"includes_disp": false,
@@ -260,6 +286,8 @@
{
"category": "GGA",
"name": "PBE",
+ "name_latex": "PBE",
+ "name_html": "PBE",
"path_safe_name": "PBE",
"use_libxc": false,
"includes_disp": false,
@@ -279,6 +307,8 @@
{
"category": "GGA",
"name": "PBE-D",
+ "name_latex": "PBE-D",
+ "name_html": "PBE-D",
"path_safe_name": "PBE-D",
"use_libxc": false,
"includes_disp": false,
@@ -300,6 +330,8 @@
{
"category": "GGA",
"name": "PBE-D3",
+ "name_latex": "PBE-D3",
+ "name_html": "PBE-D3",
"path_safe_name": "PBE-D3",
"use_libxc": false,
"includes_disp": false,
@@ -321,6 +353,8 @@
{
"category": "GGA",
"name": "PBE-D3(BJ)",
+ "name_latex": "PBE-D3(BJ)",
+ "name_html": "PBE-D3(BJ)",
"path_safe_name": "PBE-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -342,6 +376,8 @@
{
"category": "GGA",
"name": "PBE-D4",
+ "name_latex": "PBE-D4",
+ "name_html": "PBE-D4",
"path_safe_name": "PBE-D4",
"use_libxc": false,
"includes_disp": false,
@@ -363,6 +399,8 @@
{
"category": "GGA",
"name": "PBE-dDsC",
+ "name_latex": "PBE-dDsC",
+ "name_html": "PBE-dDsC",
"path_safe_name": "PBE-dDsC",
"use_libxc": false,
"includes_disp": false,
@@ -384,6 +422,8 @@
{
"category": "GGA",
"name": "PBE-MBD@rsSC",
+ "name_latex": "PBE-MBD@rsSC",
+ "name_html": "PBE-MBD@rsSC",
"path_safe_name": "PBE-MBD@rsSC",
"use_libxc": false,
"includes_disp": false,
@@ -405,6 +445,8 @@
{
"category": "GGA",
"name": "PBE-dUFF",
+ "name_latex": "PBE-dUFF",
+ "name_html": "PBE-dUFF",
"path_safe_name": "PBE-dUFF",
"use_libxc": false,
"includes_disp": false,
@@ -426,6 +468,8 @@
{
"category": "GGA",
"name": "RPBE",
+ "name_latex": "RPBE",
+ "name_html": "RPBE",
"path_safe_name": "RPBE",
"use_libxc": false,
"includes_disp": false,
@@ -445,6 +489,8 @@
{
"category": "GGA",
"name": "RPBE-D3",
+ "name_latex": "RPBE-D3",
+ "name_html": "RPBE-D3",
"path_safe_name": "RPBE-D3",
"use_libxc": false,
"includes_disp": false,
@@ -466,6 +512,8 @@
{
"category": "GGA",
"name": "RPBE-D3(BJ)",
+ "name_latex": "RPBE-D3(BJ)",
+ "name_html": "RPBE-D3(BJ)",
"path_safe_name": "RPBE-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -487,6 +535,8 @@
{
"category": "GGA",
"name": "RPBE-D4",
+ "name_latex": "RPBE-D4",
+ "name_html": "RPBE-D4",
"path_safe_name": "RPBE-D4",
"use_libxc": false,
"includes_disp": false,
@@ -508,6 +558,8 @@
{
"category": "GGA",
"name": "revPBE",
+ "name_latex": "revPBE",
+ "name_html": "revPBE",
"path_safe_name": "revPBE",
"use_libxc": false,
"includes_disp": false,
@@ -527,6 +579,8 @@
{
"category": "GGA",
"name": "revPBE-D3",
+ "name_latex": "revPBE-D3",
+ "name_html": "revPBE-D3",
"path_safe_name": "revPBE-D3",
"use_libxc": false,
"includes_disp": false,
@@ -548,6 +602,8 @@
{
"category": "GGA",
"name": "revPBE-D3(BJ)",
+ "name_latex": "revPBE-D3(BJ)",
+ "name_html": "revPBE-D3(BJ)",
"path_safe_name": "revPBE-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -569,6 +625,8 @@
{
"category": "GGA",
"name": "revPBE-D4",
+ "name_latex": "revPBE-D4",
+ "name_html": "revPBE-D4",
"path_safe_name": "revPBE-D4",
"use_libxc": false,
"includes_disp": false,
@@ -590,6 +648,8 @@
{
"category": "GGA",
"name": "revPBE-dDsC",
+ "name_latex": "revPBE-dDsC",
+ "name_html": "revPBE-dDsC",
"path_safe_name": "revPBE-dDsC",
"use_libxc": false,
"includes_disp": false,
@@ -611,6 +671,8 @@
{
"category": "GGA",
"name": "mPBE",
+ "name_latex": "mPBE",
+ "name_html": "mPBE",
"path_safe_name": "mPBE",
"use_libxc": false,
"includes_disp": false,
@@ -630,6 +692,8 @@
{
"category": "GGA",
"name": "PBEsol",
+ "name_latex": "PBEsol",
+ "name_html": "PBEsol",
"path_safe_name": "PBEsol",
"use_libxc": false,
"includes_disp": false,
@@ -649,6 +713,8 @@
{
"category": "GGA",
"name": "PBEsol-D",
+ "name_latex": "PBEsol-D",
+ "name_html": "PBEsol-D",
"path_safe_name": "PBEsol-D",
"use_libxc": false,
"includes_disp": false,
@@ -670,6 +736,8 @@
{
"category": "GGA",
"name": "PBEsol-D3",
+ "name_latex": "PBEsol-D3",
+ "name_html": "PBEsol-D3",
"path_safe_name": "PBEsol-D3",
"use_libxc": false,
"includes_disp": false,
@@ -691,6 +759,8 @@
{
"category": "GGA",
"name": "PBEsol-D3(BJ)",
+ "name_latex": "PBEsol-D3(BJ)",
+ "name_html": "PBEsol-D3(BJ)",
"path_safe_name": "PBEsol-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -712,6 +782,8 @@
{
"category": "GGA",
"name": "HTBS",
+ "name_latex": "HTBS",
+ "name_html": "HTBS",
"path_safe_name": "HTBS",
"use_libxc": false,
"includes_disp": false,
@@ -731,6 +803,8 @@
{
"category": "GGA",
"name": "BLYP",
+ "name_latex": "BLYP",
+ "name_html": "BLYP",
"path_safe_name": "BLYP",
"use_libxc": false,
"includes_disp": false,
@@ -750,6 +824,8 @@
{
"category": "GGA",
"name": "BLYP-D",
+ "name_latex": "BLYP-D",
+ "name_html": "BLYP-D",
"path_safe_name": "BLYP-D",
"use_libxc": false,
"includes_disp": false,
@@ -771,6 +847,8 @@
{
"category": "GGA",
"name": "BLYP-D3",
+ "name_latex": "BLYP-D3",
+ "name_html": "BLYP-D3",
"path_safe_name": "BLYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -792,6 +870,8 @@
{
"category": "GGA",
"name": "BLYP-D3(BJ)",
+ "name_latex": "BLYP-D3(BJ)",
+ "name_html": "BLYP-D3(BJ)",
"path_safe_name": "BLYP-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -813,6 +893,8 @@
{
"category": "GGA",
"name": "BLYP-D4",
+ "name_latex": "BLYP-D4",
+ "name_html": "BLYP-D4",
"path_safe_name": "BLYP-D4",
"use_libxc": false,
"includes_disp": false,
@@ -834,6 +916,8 @@
{
"category": "GGA",
"name": "BLYP-dDsC",
+ "name_latex": "BLYP-dDsC",
+ "name_html": "BLYP-dDsC",
"path_safe_name": "BLYP-dDsC",
"use_libxc": false,
"includes_disp": false,
@@ -855,6 +939,8 @@
{
"category": "GGA",
"name": "OLYP",
+ "name_latex": "OLYP",
+ "name_html": "OLYP",
"path_safe_name": "OLYP",
"use_libxc": false,
"includes_disp": false,
@@ -874,6 +960,8 @@
{
"category": "GGA",
"name": "OLYP-D3",
+ "name_latex": "OLYP-D3",
+ "name_html": "OLYP-D3",
"path_safe_name": "OLYP-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=0.806 PAR3=1.764",
"use_libxc": false,
@@ -895,6 +983,8 @@
{
"category": "GGA",
"name": "OLYP-D3(BJ)",
+ "name_latex": "OLYP-D3(BJ)",
+ "name_html": "OLYP-D3(BJ)",
"path_safe_name": "OLYP-D3BJ",
"disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5299 PAR3=2.6205 PAR4=2.8065",
"use_libxc": false,
@@ -916,6 +1006,8 @@
{
"category": "GGA",
"name": "OLYP-D4",
+ "name_latex": "OLYP-D4",
+ "name_html": "OLYP-D4",
"path_safe_name": "OLYP-D4",
"use_libxc": false,
"includes_disp": false,
@@ -937,6 +1029,8 @@
{
"category": "GGA",
"name": "OPBE",
+ "name_latex": "OPBE",
+ "name_html": "OPBE",
"path_safe_name": "OPBE",
"use_libxc": false,
"includes_disp": false,
@@ -953,30 +1047,11 @@
}
}
-{
- "category": "GGA",
- "name": "OPBE-D3",
- "path_safe_name": "OPBE-D3",
- "disp_params": "GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055",
- "use_libxc": false,
- "includes_disp": false,
- "available_in_adf": true,
- "available_in_band": false,
- "available_in_orca": false,
- "name_no_disp": "OPBE",
- "dispersion": "D3",
- "dispersion_name": "GRIMME3",
- "adf_settings": {
- "XC": {
- "Dispersion": "GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055",
- "GGA": "OPBE"
- }
- }
-}
-
{
"category": "GGA",
"name": "OPBE-D3(BJ)",
+ "name_latex": "OPBE-D3(BJ)",
+ "name_html": "OPBE-D3(BJ)",
"path_safe_name": "OPBE-D3BJ",
"disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5512 PAR3=3.3816 PAR4=2.9444",
"use_libxc": false,
@@ -998,6 +1073,8 @@
{
"category": "GGA",
"name": "OPBE-D4",
+ "name_latex": "OPBE-D4",
+ "name_html": "OPBE-D4",
"path_safe_name": "OPBE-D4",
"use_libxc": false,
"includes_disp": false,
@@ -1019,6 +1096,8 @@
{
"category": "GGA",
"name": "BEE",
+ "name_latex": "BEE",
+ "name_html": "BEE",
"path_safe_name": "BEE",
"use_libxc": false,
"includes_disp": false,
@@ -1038,6 +1117,8 @@
{
"category": "GGA",
"name": "XLYP",
+ "name_latex": "XLYP",
+ "name_html": "XLYP",
"path_safe_name": "XLYP",
"use_libxc": false,
"includes_disp": false,
@@ -1057,6 +1138,8 @@
{
"category": "GGA",
"name": "GGA:SSB-D",
+ "name_latex": "GGA:SSB-D",
+ "name_html": "GGA:SSB-D",
"path_safe_name": "GGA:SSB-D",
"use_libxc": false,
"includes_disp": true,
@@ -1076,6 +1159,8 @@
{
"category": "GGA",
"name": "S12g",
+ "name_latex": "S12g",
+ "name_html": "S12g",
"path_safe_name": "S12g",
"use_libxc": false,
"includes_disp": false,
@@ -1095,6 +1180,8 @@
{
"category": "GGA",
"name": "S12g-D3",
+ "name_latex": "S12g-D3",
+ "name_html": "S12g-D3",
"path_safe_name": "S12g-D3",
"use_libxc": false,
"includes_disp": false,
@@ -1116,6 +1203,8 @@
{
"category": "Model",
"name": "LB94",
+ "name_latex": "LB94",
+ "name_html": "LB94",
"path_safe_name": "LB94",
"use_libxc": false,
"includes_disp": false,
@@ -1135,6 +1224,8 @@
{
"category": "GGA",
"name": "KT1",
+ "name_latex": "KT1",
+ "name_html": "KT1",
"path_safe_name": "KT1",
"use_libxc": false,
"includes_disp": false,
@@ -1154,6 +1245,8 @@
{
"category": "GGA",
"name": "KT2",
+ "name_latex": "KT2",
+ "name_html": "KT2",
"path_safe_name": "KT2",
"use_libxc": false,
"includes_disp": false,
@@ -1173,8 +1266,10 @@
{
"category": "GGA",
"name": "B97-D",
+ "name_latex": "B97-D",
+ "name_html": "B97-D",
"path_safe_name": "B97-D",
- "use_libxc": false,
+ "use_libxc": true,
"includes_disp": true,
"available_in_adf": true,
"available_in_band": false,
@@ -1184,7 +1279,7 @@
"dispersion_name": "DEFAULT",
"adf_settings": {
"XC": {
- "GGA": "B97-D"
+ "LibXC": "B97-D"
}
}
}
@@ -1192,9 +1287,11 @@
{
"category": "GGA",
"name": "B97-D-D3",
+ "name_latex": "B97-D-D3",
+ "name_html": "B97-D-D3",
"path_safe_name": "B97-D-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=0.892 PAR3=0.909",
- "use_libxc": false,
+ "use_libxc": true,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
@@ -1205,7 +1302,49 @@
"adf_settings": {
"XC": {
"Dispersion": "GRIMME3 PAR1=1.0000 PAR2=0.892 PAR3=0.909",
- "GGA": "B97-D"
+ "LibXC": "B97-D"
+ }
+ }
+}
+
+{
+ "category": "GGA",
+ "name": "B97-GGA1",
+ "name_latex": "B97-GGA1",
+ "name_html": "B97-GGA1",
+ "path_safe_name": "B97-GGA1",
+ "use_libxc": true,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "B97-GGA1",
+ "dispersion": null,
+ "dispersion_name": null,
+ "adf_settings": {
+ "XC": {
+ "LibXC": "B97-GGA1"
+ }
+ }
+}
+
+{
+ "category": "GGA",
+ "name": "B97-K",
+ "name_latex": "B97-K",
+ "name_html": "B97-K",
+ "path_safe_name": "B97-K",
+ "use_libxc": true,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "B97-K",
+ "dispersion": null,
+ "dispersion_name": null,
+ "adf_settings": {
+ "XC": {
+ "LibXC": "B97-K"
}
}
}
@@ -1213,6 +1352,8 @@
{
"category": "MetaGGA",
"name": "M06L",
+ "name_latex": "M06L",
+ "name_html": "M06L",
"path_safe_name": "M06L",
"use_libxc": false,
"includes_disp": false,
@@ -1232,6 +1373,8 @@
{
"category": "MetaGGA",
"name": "M06L-D3",
+ "name_latex": "M06L-D3",
+ "name_html": "M06L-D3",
"path_safe_name": "M06L-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.581 PAR3=0.000",
"use_libxc": false,
@@ -1253,6 +1396,8 @@
{
"category": "MetaGGA",
"name": "M06L-D4",
+ "name_latex": "M06L-D4",
+ "name_html": "M06L-D4",
"path_safe_name": "M06L-D4",
"disp_params": "GRIMME4 s6=1.0000 s8=0.59493760 a1=0.71422359 a2=6.35314182",
"use_libxc": false,
@@ -1274,6 +1419,8 @@
{
"category": "MetaGGA",
"name": "MN15-L",
+ "name_latex": "MN15-L",
+ "name_html": "MN15-L",
"path_safe_name": "MN15-L",
"use_libxc": true,
"includes_disp": false,
@@ -1293,6 +1440,8 @@
{
"category": "MetaGGA",
"name": "TPSS",
+ "name_latex": "TPSS",
+ "name_html": "TPSS",
"path_safe_name": "TPSS",
"use_libxc": false,
"includes_disp": false,
@@ -1312,6 +1461,8 @@
{
"category": "MetaGGA",
"name": "TPSS-D3(BJ)",
+ "name_latex": "TPSS-D3(BJ)",
+ "name_html": "TPSS-D3(BJ)",
"path_safe_name": "TPSS-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -1333,6 +1484,8 @@
{
"category": "MetaGGA",
"name": "TPSS-D4",
+ "name_latex": "TPSS-D4",
+ "name_html": "TPSS-D4",
"path_safe_name": "TPSS-D4",
"use_libxc": false,
"includes_disp": false,
@@ -1354,6 +1507,8 @@
{
"category": "MetaGGA",
"name": "revTPSS",
+ "name_latex": "revTPSS",
+ "name_html": "revTPSS",
"path_safe_name": "revTPSS",
"use_libxc": false,
"includes_disp": false,
@@ -1373,6 +1528,8 @@
{
"category": "MetaGGA",
"name": "MetaGGA:SSB-D",
+ "name_latex": "MetaGGA:SSB-D",
+ "name_html": "MetaGGA:SSB-D",
"path_safe_name": "MetaGGA:SSB-D",
"use_libxc": false,
"includes_disp": true,
@@ -1392,6 +1549,8 @@
{
"category": "MetaGGA",
"name": "MVS",
+ "name_latex": "MVS",
+ "name_html": "MVS",
"path_safe_name": "MVS",
"use_libxc": false,
"includes_disp": false,
@@ -1411,6 +1570,8 @@
{
"category": "MetaGGA",
"name": "MS0",
+ "name_latex": "MS0",
+ "name_html": "MS0",
"path_safe_name": "MS0",
"use_libxc": false,
"includes_disp": false,
@@ -1430,6 +1591,8 @@
{
"category": "MetaGGA",
"name": "MS1",
+ "name_latex": "MS1",
+ "name_html": "MS1",
"path_safe_name": "MS1",
"use_libxc": false,
"includes_disp": false,
@@ -1449,6 +1612,8 @@
{
"category": "MetaGGA",
"name": "MS2",
+ "name_latex": "MS2",
+ "name_html": "MS2",
"path_safe_name": "MS2",
"use_libxc": false,
"includes_disp": false,
@@ -1468,6 +1633,8 @@
{
"category": "MetaGGA",
"name": "SCAN",
+ "name_latex": "SCAN",
+ "name_html": "SCAN",
"path_safe_name": "SCAN",
"use_libxc": false,
"includes_disp": false,
@@ -1487,6 +1654,8 @@
{
"category": "MetaGGA",
"name": "SCAN-D3(BJ)",
+ "name_latex": "SCAN-D3(BJ)",
+ "name_html": "SCAN-D3(BJ)",
"path_safe_name": "SCAN-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -1508,6 +1677,8 @@
{
"category": "MetaGGA",
"name": "TASKxc",
+ "name_latex": "TASKxc",
+ "name_html": "TASKxc",
"path_safe_name": "TASKxc",
"use_libxc": false,
"includes_disp": false,
@@ -1527,6 +1698,8 @@
{
"category": "MetaGGA",
"name": "TASKCC",
+ "name_latex": "TASKCC",
+ "name_html": "TASKCC",
"path_safe_name": "TASKCC",
"use_libxc": false,
"includes_disp": false,
@@ -1546,6 +1719,8 @@
{
"category": "MetaGGA",
"name": "revSCAN",
+ "name_latex": "revSCAN",
+ "name_html": "revSCAN",
"path_safe_name": "revSCAN",
"use_libxc": true,
"includes_disp": false,
@@ -1565,6 +1740,8 @@
{
"category": "MetaGGA",
"name": "rSCAN",
+ "name_latex": "rSCAN",
+ "name_html": "rSCAN",
"path_safe_name": "rSCAN",
"use_libxc": true,
"includes_disp": false,
@@ -1584,6 +1761,8 @@
{
"category": "MetaGGA",
"name": "r2SCAN",
+ "name_latex": "r$^2$SCAN",
+ "name_html": "r2SCAN",
"path_safe_name": "r2SCAN",
"use_libxc": true,
"includes_disp": false,
@@ -1603,6 +1782,8 @@
{
"category": "MetaGGA",
"name": "r2SCAN-D4",
+ "name_latex": "r$^2$SCAN-D4",
+ "name_html": "r2SCAN-D4",
"path_safe_name": "r2SCAN-D4",
"use_libxc": true,
"includes_disp": false,
@@ -1624,6 +1805,8 @@
{
"category": "MetaGGA",
"name": "r2SCAN-3c",
+ "name_latex": "r$^2$SCAN-3c",
+ "name_html": "r2SCAN-3c",
"path_safe_name": "r2SCAN-3c",
"use_libxc": false,
"includes_disp": false,
@@ -1643,6 +1826,8 @@
{
"category": "HartreeFock",
"name": "HartreeFock",
+ "name_latex": "HartreeFock",
+ "name_html": "HartreeFock",
"path_safe_name": "HartreeFock",
"use_libxc": false,
"includes_disp": false,
@@ -1662,6 +1847,8 @@
{
"category": "HartreeFock",
"name": "HartreeFock-D4",
+ "name_latex": "HartreeFock-D4",
+ "name_html": "HartreeFock-D4",
"path_safe_name": "HartreeFock-D4",
"use_libxc": false,
"includes_disp": false,
@@ -1683,6 +1870,8 @@
{
"category": "Hybrid",
"name": "B3LYP",
+ "name_latex": "B3LYP",
+ "name_html": "B3LYP",
"path_safe_name": "B3LYP",
"use_libxc": false,
"includes_disp": false,
@@ -1702,6 +1891,8 @@
{
"category": "Hybrid",
"name": "B3LYP-D",
+ "name_latex": "B3LYP-D",
+ "name_html": "B3LYP-D",
"path_safe_name": "B3LYP-D",
"use_libxc": false,
"includes_disp": false,
@@ -1723,6 +1914,8 @@
{
"category": "Hybrid",
"name": "B3LYP-D3",
+ "name_latex": "B3LYP-D3",
+ "name_html": "B3LYP-D3",
"path_safe_name": "B3LYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -1744,6 +1937,8 @@
{
"category": "Hybrid",
"name": "B3LYP-D3(BJ)",
+ "name_latex": "B3LYP-D3(BJ)",
+ "name_html": "B3LYP-D3(BJ)",
"path_safe_name": "B3LYP-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -1765,6 +1960,8 @@
{
"category": "Hybrid",
"name": "B3LYP-D4",
+ "name_latex": "B3LYP-D4",
+ "name_html": "B3LYP-D4",
"path_safe_name": "B3LYP-D4",
"use_libxc": false,
"includes_disp": false,
@@ -1786,6 +1983,8 @@
{
"category": "Hybrid",
"name": "B3LYP*",
+ "name_latex": "B3LYP$^*$",
+ "name_html": "B3LYP*",
"path_safe_name": "B3LYPs",
"use_libxc": false,
"includes_disp": false,
@@ -1805,6 +2004,8 @@
{
"category": "Hybrid",
"name": "B1LYP",
+ "name_latex": "B1LYP",
+ "name_html": "B1LYP",
"path_safe_name": "B1LYP",
"use_libxc": false,
"includes_disp": false,
@@ -1824,6 +2025,8 @@
{
"category": "Hybrid",
"name": "KMLYP",
+ "name_latex": "KMLYP",
+ "name_html": "KMLYP",
"path_safe_name": "KMLYP",
"use_libxc": false,
"includes_disp": false,
@@ -1843,6 +2046,8 @@
{
"category": "Hybrid",
"name": "O3LYP",
+ "name_latex": "O3LYP",
+ "name_html": "O3LYP",
"path_safe_name": "O3LYP",
"use_libxc": false,
"includes_disp": false,
@@ -1862,6 +2067,8 @@
{
"category": "Hybrid",
"name": "X3LYP",
+ "name_latex": "X3LYP",
+ "name_html": "X3LYP",
"path_safe_name": "X3LYP",
"use_libxc": false,
"includes_disp": false,
@@ -1881,6 +2088,8 @@
{
"category": "Hybrid",
"name": "BHandH",
+ "name_latex": "BH&H",
+ "name_html": "BH&H",
"path_safe_name": "BHandH",
"use_libxc": false,
"includes_disp": false,
@@ -1900,6 +2109,8 @@
{
"category": "Hybrid",
"name": "BHandHLYP",
+ "name_latex": "BH&HLYP",
+ "name_html": "BH&HLYP",
"path_safe_name": "BHandHLYP",
"use_libxc": false,
"includes_disp": false,
@@ -1919,6 +2130,8 @@
{
"category": "Hybrid",
"name": "B1PW91",
+ "name_latex": "B1PW91",
+ "name_html": "B1PW91",
"path_safe_name": "B1PW91",
"use_libxc": false,
"includes_disp": false,
@@ -1938,6 +2151,8 @@
{
"category": "Hybrid",
"name": "mPW1PW",
+ "name_latex": "mPW1PW",
+ "name_html": "mPW1PW",
"path_safe_name": "mPW1PW",
"use_libxc": false,
"includes_disp": false,
@@ -1957,6 +2172,8 @@
{
"category": "Hybrid",
"name": "mPW1K",
+ "name_latex": "mPW1K",
+ "name_html": "mPW1K",
"path_safe_name": "mPW1K",
"use_libxc": false,
"includes_disp": false,
@@ -1976,6 +2193,8 @@
{
"category": "Hybrid",
"name": "PBE0",
+ "name_latex": "PBE0",
+ "name_html": "PBE0",
"path_safe_name": "PBE0",
"use_libxc": false,
"includes_disp": false,
@@ -1994,20 +2213,22 @@
{
"category": "Hybrid",
- "name": "PBE0-D4",
- "path_safe_name": "PBE0-D4",
+ "name": "PBE0-D3",
+ "name_latex": "PBE0-D3",
+ "name_html": "PBE0-D3",
+ "path_safe_name": "PBE0-D3",
+ "disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.287 PAR3=0.928",
"use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
"name_no_disp": "PBE0",
- "dispersion": "D4",
- "dispersion_name": "GRIMME4",
- "disp_params": {},
+ "dispersion": "D3",
+ "dispersion_name": "GRIMME3",
"adf_settings": {
"XC": {
- "Dispersion": "GRIMME4",
+ "Dispersion": "GRIMME3 PAR1=1.0000 PAR2=1.287 PAR3=0.928",
"Hybrid": "PBE0"
}
}
@@ -2015,98 +2236,108 @@
{
"category": "Hybrid",
- "name": "OPBE0",
- "path_safe_name": "OPBE0",
+ "name": "PBE0-D3(BJ)",
+ "name_latex": "PBE0-D3(BJ)",
+ "name_html": "PBE0-D3(BJ)",
+ "path_safe_name": "PBE0-D3BJ",
+ "disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.4145 PAR3=1.2177 PAR4=4.8593",
"use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
- "name_no_disp": "OPBE0",
- "dispersion": null,
- "dispersion_name": null,
+ "name_no_disp": "PBE0",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
"adf_settings": {
"XC": {
- "Hybrid": "OPBE0"
+ "Dispersion": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.4145 PAR3=1.2177 PAR4=4.8593",
+ "Hybrid": "PBE0"
}
}
}
{
"category": "Hybrid",
- "name": "S12H",
- "path_safe_name": "S12H",
+ "name": "PBE0-D4",
+ "name_latex": "PBE0-D4",
+ "name_html": "PBE0-D4",
+ "path_safe_name": "PBE0-D4",
"use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
- "name_no_disp": "S12H",
- "dispersion": null,
- "dispersion_name": null,
+ "name_no_disp": "PBE0",
+ "dispersion": "D4",
+ "dispersion_name": "GRIMME4",
+ "disp_params": {},
"adf_settings": {
"XC": {
- "Hybrid": "S12H"
+ "Dispersion": "GRIMME4",
+ "Hybrid": "PBE0"
}
}
}
{
"category": "Hybrid",
- "name": "BMK",
- "path_safe_name": "BMK",
- "use_libxc": true,
+ "name": "OPBE0",
+ "name_latex": "OPBE0",
+ "name_html": "OPBE0",
+ "path_safe_name": "OPBE0",
+ "use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
- "name_no_disp": "BMK",
+ "name_no_disp": "OPBE0",
"dispersion": null,
"dispersion_name": null,
"adf_settings": {
"XC": {
- "LibXC": "HYB_MGGA_X_BMK GGA_C_BMK"
+ "Hybrid": "OPBE0"
}
}
}
{
"category": "Hybrid",
- "name": "BMK-D3",
- "path_safe_name": "BMK-D3",
- "disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168",
- "use_libxc": true,
+ "name": "S12H",
+ "name_latex": "S12H",
+ "name_html": "S12H",
+ "path_safe_name": "S12H",
+ "use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
- "name_no_disp": "BMK",
- "dispersion": "D3",
- "dispersion_name": "GRIMME3",
+ "name_no_disp": "S12H",
+ "dispersion": null,
+ "dispersion_name": null,
"adf_settings": {
"XC": {
- "Dispersion": "GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168",
- "LibXC": "HYB_MGGA_X_BMK GGA_C_BMK"
+ "Hybrid": "S12H"
}
}
}
{
"category": "Hybrid",
- "name": "BMK-D3(BJ)",
- "path_safe_name": "BMK-D3BJ",
- "disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197",
+ "name": "BMK",
+ "name_latex": "BMK",
+ "name_html": "BMK",
+ "path_safe_name": "BMK",
"use_libxc": true,
"includes_disp": false,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
"name_no_disp": "BMK",
- "dispersion": "D3(BJ)",
- "dispersion_name": "GRIMME3 BJDAMP",
+ "dispersion": null,
+ "dispersion_name": null,
"adf_settings": {
"XC": {
- "Dispersion": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197",
"LibXC": "HYB_MGGA_X_BMK GGA_C_BMK"
}
}
@@ -2115,6 +2346,8 @@
{
"category": "Hybrid",
"name": "B1B95",
+ "name_latex": "B1B95",
+ "name_html": "B1B95",
"path_safe_name": "B1B95",
"use_libxc": true,
"includes_disp": false,
@@ -2134,6 +2367,8 @@
{
"category": "Hybrid",
"name": "B1B95-D3",
+ "name_latex": "B1B95-D3",
+ "name_html": "B1B95-D3",
"path_safe_name": "B1B95-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.613 PAR3=1.868",
"use_libxc": true,
@@ -2155,6 +2390,8 @@
{
"category": "Hybrid",
"name": "B97",
+ "name_latex": "B97",
+ "name_html": "B97",
"path_safe_name": "B97",
"use_libxc": true,
"includes_disp": false,
@@ -2174,6 +2411,8 @@
{
"category": "Hybrid",
"name": "B97-1",
+ "name_latex": "B97-1",
+ "name_html": "B97-1",
"path_safe_name": "B97-1",
"use_libxc": true,
"includes_disp": false,
@@ -2193,6 +2432,8 @@
{
"category": "Hybrid",
"name": "B97-2",
+ "name_latex": "B97-2",
+ "name_html": "B97-2",
"path_safe_name": "B97-2",
"use_libxc": true,
"includes_disp": false,
@@ -2212,6 +2453,8 @@
{
"category": "Hybrid",
"name": "B97-3",
+ "name_latex": "B97-3",
+ "name_html": "B97-3",
"path_safe_name": "B97-3",
"use_libxc": true,
"includes_disp": false,
@@ -2228,9 +2471,32 @@
}
}
+{
+ "category": "MetaHybrid",
+ "name": "MN15",
+ "name_latex": "MN15",
+ "name_html": "MN15",
+ "path_safe_name": "MN15",
+ "use_libxc": true,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "MN15",
+ "dispersion": null,
+ "dispersion_name": null,
+ "adf_settings": {
+ "XC": {
+ "LibXC": "MN15"
+ }
+ }
+}
+
{
"category": "MetaHybrid",
"name": "M06",
+ "name_latex": "M06",
+ "name_html": "M06",
"path_safe_name": "M06",
"use_libxc": false,
"includes_disp": false,
@@ -2250,6 +2516,8 @@
{
"category": "MetaHybrid",
"name": "M06-D3",
+ "name_latex": "M06-D3",
+ "name_html": "M06-D3",
"path_safe_name": "M06-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.325 PAR3=0.000",
"use_libxc": false,
@@ -2271,6 +2539,8 @@
{
"category": "MetaHybrid",
"name": "M06-D4",
+ "name_latex": "M06-D4",
+ "name_html": "M06-D4",
"path_safe_name": "M06-D4",
"disp_params": "GRIMME4 s6=1.0000 s8=0.16366729 a1=0.53456413 a2=6.06192174",
"use_libxc": false,
@@ -2292,6 +2562,8 @@
{
"category": "MetaHybrid",
"name": "M06-2X",
+ "name_latex": "M06-2X",
+ "name_html": "M06-2X",
"path_safe_name": "M06-2X",
"use_libxc": false,
"includes_disp": false,
@@ -2311,6 +2583,8 @@
{
"category": "MetaHybrid",
"name": "M06-2X-D3",
+ "name_latex": "M06-2X-D3",
+ "name_html": "M06-2X-D3",
"path_safe_name": "M06-2X-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.619 PAR3=0.000",
"use_libxc": false,
@@ -2332,6 +2606,8 @@
{
"category": "MetaHybrid",
"name": "M06-HF",
+ "name_latex": "M06-HF",
+ "name_html": "M06-HF",
"path_safe_name": "M06-HF",
"use_libxc": false,
"includes_disp": false,
@@ -2351,6 +2627,8 @@
{
"category": "MetaHybrid",
"name": "M06-HF-D3",
+ "name_latex": "M06-HF-D3",
+ "name_html": "M06-HF-D3",
"path_safe_name": "M06-HF-D3",
"disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.446 PAR3=0.000",
"use_libxc": false,
@@ -2372,6 +2650,8 @@
{
"category": "MetaHybrid",
"name": "TPSSH",
+ "name_latex": "TPSSH",
+ "name_html": "TPSSH",
"path_safe_name": "TPSSH",
"use_libxc": false,
"includes_disp": false,
@@ -2391,6 +2671,8 @@
{
"category": "MetaHybrid",
"name": "TPSSH-D4",
+ "name_latex": "TPSSH-D4",
+ "name_html": "TPSSH-D4",
"path_safe_name": "TPSSH-D4",
"use_libxc": false,
"includes_disp": false,
@@ -2412,6 +2694,8 @@
{
"category": "MetaHybrid",
"name": "revSCAN0",
+ "name_latex": "revSCAN0",
+ "name_html": "revSCAN0",
"path_safe_name": "revSCAN0",
"use_libxc": true,
"includes_disp": false,
@@ -2431,9 +2715,11 @@
{
"category": "DoubleHybrid",
"name": "rev-DOD-BLYP",
+ "name_latex": "rev-DOD-BLYP",
+ "name_html": "rev-DOD-BLYP",
"path_safe_name": "rev-DOD-BLYP",
"use_libxc": false,
- "includes_disp": false,
+ "includes_disp": true,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
@@ -2447,9 +2733,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "rev-DOD-BLYP-D3(BJ)",
+ "name_latex": "rev-DOD-BLYP-D3(BJ)",
+ "name_html": "rev-DOD-BLYP-D3(BJ)",
+ "path_safe_name": "rev-DOD-BLYP-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "rev-DOD-BLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "rev-DOD-BLYP"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "rev-DOD-BLYP-D4",
+ "name_latex": "rev-DOD-BLYP-D4",
+ "name_html": "rev-DOD-BLYP-D4",
"path_safe_name": "rev-DOD-BLYP-D4",
"use_libxc": false,
"includes_disp": true,
@@ -2469,9 +2780,11 @@
{
"category": "DoubleHybrid",
"name": "rev-DOD-PBE",
+ "name_latex": "rev-DOD-PBE",
+ "name_html": "rev-DOD-PBE",
"path_safe_name": "rev-DOD-PBE",
"use_libxc": false,
- "includes_disp": false,
+ "includes_disp": true,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
@@ -2485,9 +2798,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "rev-DOD-PBE-D3(BJ)",
+ "name_latex": "rev-DOD-PBE-D3(BJ)",
+ "name_html": "rev-DOD-PBE-D3(BJ)",
+ "path_safe_name": "rev-DOD-PBE-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "rev-DOD-PBE",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "rev-DOD-PBE"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "rev-DOD-PBE-D4",
+ "name_latex": "rev-DOD-PBE-D4",
+ "name_html": "rev-DOD-PBE-D4",
"path_safe_name": "rev-DOD-PBE-D4",
"use_libxc": false,
"includes_disp": true,
@@ -2507,9 +2845,11 @@
{
"category": "DoubleHybrid",
"name": "rev-DOD-PBEP86",
+ "name_latex": "rev-DOD-PBEP86",
+ "name_html": "rev-DOD-PBEP86",
"path_safe_name": "rev-DOD-PBEP86",
"use_libxc": false,
- "includes_disp": false,
+ "includes_disp": true,
"available_in_adf": true,
"available_in_band": false,
"available_in_orca": false,
@@ -2523,9 +2863,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "rev-DOD-PBEP86-D3(BJ)",
+ "name_latex": "rev-DOD-PBEP86-D3(BJ)",
+ "name_html": "rev-DOD-PBEP86-D3(BJ)",
+ "path_safe_name": "rev-DOD-PBEP86-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "rev-DOD-PBEP86",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "rev-DOD-PBEP86"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "rev-DOD-PBEP86-D4",
+ "name_latex": "rev-DOD-PBEP86-D4",
+ "name_html": "rev-DOD-PBEP86-D4",
"path_safe_name": "rev-DOD-PBEP86-D4",
"use_libxc": false,
"includes_disp": true,
@@ -2545,6 +2910,8 @@
{
"category": "DoubleHybrid",
"name": "SOS1-PBE-QIDH",
+ "name_latex": "SOS1-PBE-QIDH",
+ "name_html": "SOS1-PBE-QIDH",
"path_safe_name": "SOS1-PBE-QIDH",
"use_libxc": false,
"includes_disp": false,
@@ -2564,6 +2931,8 @@
{
"category": "DoubleHybrid",
"name": "DOD-SCAN",
+ "name_latex": "DOD-SCAN",
+ "name_html": "DOD-SCAN",
"path_safe_name": "DOD-SCAN",
"use_libxc": false,
"includes_disp": false,
@@ -2580,9 +2949,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "DOD-SCAN-D3(BJ)",
+ "name_latex": "DOD-SCAN-D3(BJ)",
+ "name_html": "DOD-SCAN-D3(BJ)",
+ "path_safe_name": "DOD-SCAN-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "DOD-SCAN",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "DOD-SCAN"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "rev-DOD-SCAN-D4",
+ "name_latex": "rev-DOD-SCAN-D4",
+ "name_html": "rev-DOD-SCAN-D4",
"path_safe_name": "rev-DOD-SCAN-D4",
"use_libxc": false,
"includes_disp": true,
@@ -2602,6 +2996,8 @@
{
"category": "DoubleHybrid",
"name": "B2PLYP",
+ "name_latex": "B2PLYP",
+ "name_html": "B2PLYP",
"path_safe_name": "B2PLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2621,6 +3017,8 @@
{
"category": "DoubleHybrid",
"name": "B2PIPLYP",
+ "name_latex": "B2$\\pi$PLYP",
+ "name_html": "B2πPLYP",
"path_safe_name": "B2PIPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2640,6 +3038,8 @@
{
"category": "DoubleHybrid",
"name": "ROB2PLYP",
+ "name_latex": "ROB2PLYP",
+ "name_html": "ROB2PLYP",
"path_safe_name": "ROB2PLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2659,6 +3059,8 @@
{
"category": "DoubleHybrid",
"name": "B2TPLYP",
+ "name_latex": "B2TPLYP",
+ "name_html": "B2TPLYP",
"path_safe_name": "B2TPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2678,6 +3080,8 @@
{
"category": "DoubleHybrid",
"name": "B2GPPLYP",
+ "name_latex": "B2GPPLYP",
+ "name_html": "B2GPPLYP",
"path_safe_name": "B2GPPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2697,6 +3101,8 @@
{
"category": "DoubleHybrid",
"name": "B2KPLYP",
+ "name_latex": "B2KPLYP",
+ "name_html": "B2KPLYP",
"path_safe_name": "B2KPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2716,6 +3122,8 @@
{
"category": "DoubleHybrid",
"name": "B2NCPLYP",
+ "name_latex": "B2NCPLYP",
+ "name_html": "B2NCPLYP",
"path_safe_name": "B2NCPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2735,6 +3143,8 @@
{
"category": "DoubleHybrid",
"name": "mPW2PLYP",
+ "name_latex": "mPW2PLYP",
+ "name_html": "mPW2PLYP",
"path_safe_name": "mPW2PLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2754,6 +3164,8 @@
{
"category": "DoubleHybrid",
"name": "mPW2KPLYP",
+ "name_latex": "mPW2KPLYP",
+ "name_html": "mPW2KPLYP",
"path_safe_name": "mPW2KPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2773,6 +3185,8 @@
{
"category": "DoubleHybrid",
"name": "mPW2NCPLYP",
+ "name_latex": "mPW2NCPLYP",
+ "name_html": "mPW2NCPLYP",
"path_safe_name": "mPW2NCPLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2792,6 +3206,8 @@
{
"category": "DoubleHybrid",
"name": "DH-BLYP",
+ "name_latex": "DH-BLYP",
+ "name_html": "DH-BLYP",
"path_safe_name": "DH-BLYP",
"use_libxc": false,
"includes_disp": false,
@@ -2811,6 +3227,8 @@
{
"category": "DoubleHybrid",
"name": "PBE0-DH",
+ "name_latex": "PBE0-DH",
+ "name_html": "PBE0-DH",
"path_safe_name": "PBE0-DH",
"use_libxc": false,
"includes_disp": false,
@@ -2830,6 +3248,8 @@
{
"category": "DoubleHybrid",
"name": "PBE-QIDH",
+ "name_latex": "PBE-QIDH",
+ "name_html": "PBE-QIDH",
"path_safe_name": "PBE-QIDH",
"use_libxc": false,
"includes_disp": false,
@@ -2849,6 +3269,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-DH",
+ "name_latex": "LS1-DH",
+ "name_html": "LS1-DH",
"path_safe_name": "LS1-DH",
"use_libxc": false,
"includes_disp": false,
@@ -2868,6 +3290,8 @@
{
"category": "DoubleHybrid",
"name": "PBE0-2",
+ "name_latex": "PBE0-2",
+ "name_html": "PBE0-2",
"path_safe_name": "PBE0-2",
"use_libxc": false,
"includes_disp": false,
@@ -2887,6 +3311,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-TPSS",
+ "name_latex": "LS1-TPSS",
+ "name_html": "LS1-TPSS",
"path_safe_name": "LS1-TPSS",
"use_libxc": false,
"includes_disp": false,
@@ -2906,6 +3332,8 @@
{
"category": "DoubleHybrid",
"name": "DS1-TPSS",
+ "name_latex": "DS1-TPSS",
+ "name_html": "DS1-TPSS",
"path_safe_name": "DS1-TPSS",
"use_libxc": false,
"includes_disp": false,
@@ -2925,6 +3353,8 @@
{
"category": "DoubleHybrid",
"name": "B2PLYP-D3",
+ "name_latex": "B2PLYP-D3",
+ "name_html": "B2PLYP-D3",
"path_safe_name": "B2PLYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -2946,6 +3376,8 @@
{
"category": "DoubleHybrid",
"name": "B2GPPLYP-D3",
+ "name_latex": "B2GPPLYP-D3",
+ "name_html": "B2GPPLYP-D3",
"path_safe_name": "B2GPPLYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -2967,6 +3399,8 @@
{
"category": "DoubleHybrid",
"name": "B2NCPLYP-D3",
+ "name_latex": "B2NCPLYP-D3",
+ "name_html": "B2NCPLYP-D3",
"path_safe_name": "B2NCPLYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -2988,6 +3422,8 @@
{
"category": "DoubleHybrid",
"name": "mPW2NCPLYP-D3",
+ "name_latex": "mPW2NCPLYP-D3",
+ "name_html": "mPW2NCPLYP-D3",
"path_safe_name": "mPW2NCPLYP-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3009,6 +3445,8 @@
{
"category": "DoubleHybrid",
"name": "PBE0-DH-D3",
+ "name_latex": "PBE0-DH-D3",
+ "name_html": "PBE0-DH-D3",
"path_safe_name": "PBE0-DH-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3030,6 +3468,8 @@
{
"category": "DoubleHybrid",
"name": "PBE-QIDH-D3",
+ "name_latex": "PBE-QIDH-D3",
+ "name_html": "PBE-QIDH-D3",
"path_safe_name": "PBE-QIDH-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3051,6 +3491,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-DH-D3",
+ "name_latex": "LS1-DH-D3",
+ "name_html": "LS1-DH-D3",
"path_safe_name": "LS1-DH-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3072,6 +3514,8 @@
{
"category": "DoubleHybrid",
"name": "PBE0-2-D3",
+ "name_latex": "PBE0-2-D3",
+ "name_html": "PBE0-2-D3",
"path_safe_name": "PBE0-2-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3093,6 +3537,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-TPSS-D3",
+ "name_latex": "LS1-TPSS-D3",
+ "name_html": "LS1-TPSS-D3",
"path_safe_name": "LS1-TPSS-D3",
"use_libxc": false,
"includes_disp": false,
@@ -3114,6 +3560,8 @@
{
"category": "DoubleHybrid",
"name": "B2PLYP-D3(BJ)",
+ "name_latex": "B2PLYP-D3(BJ)",
+ "name_html": "B2PLYP-D3(BJ)",
"path_safe_name": "B2PLYP-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3132,9 +3580,80 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "B2PIPLYP-D3(BJ)",
+ "name_latex": "B2$\\pi$PLYP-D3(BJ)",
+ "name_html": "B2πPLYP-D3(BJ)",
+ "path_safe_name": "B2PIPLYP-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "B2PIPLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "B2PIPLYP"
+ }
+ }
+}
+
+{
+ "category": "DoubleHybrid",
+ "name": "ROB2PLYP-D3(BJ)",
+ "name_latex": "ROB2PLYP-D3(BJ)",
+ "name_html": "ROB2PLYP-D3(BJ)",
+ "path_safe_name": "ROB2PLYP-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "ROB2PLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "ROB2PLYP"
+ }
+ }
+}
+
+{
+ "category": "DoubleHybrid",
+ "name": "B2TPLYP-D3(BJ)",
+ "name_latex": "B2TPLYP-D3(BJ)",
+ "name_html": "B2TPLYP-D3(BJ)",
+ "path_safe_name": "B2TPLYP-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "B2TPLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "B2TPLYP"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "B2GPPLYP-D3(BJ)",
+ "name_latex": "B2GPPLYP-D3(BJ)",
+ "name_html": "B2GPPLYP-D3(BJ)",
"path_safe_name": "B2GPPLYP-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3153,9 +3672,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "B2KPLYP-D3(BJ)",
+ "name_latex": "B2KPLYP-D3(BJ)",
+ "name_html": "B2KPLYP-D3(BJ)",
+ "path_safe_name": "B2KPLYP-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "B2KPLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "B2KPLYP"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "B2NCPLYP-D3(BJ)",
+ "name_latex": "B2NCPLYP-D3(BJ)",
+ "name_html": "B2NCPLYP-D3(BJ)",
"path_safe_name": "B2NCPLYP-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3177,7 +3721,10 @@
{
"category": "DoubleHybrid",
"name": "mPW2NCPLYP-D3(BJ)",
+ "name_latex": "mPW2NCPLYP-D3(BJ)",
+ "name_html": "mPW2NCPLYP-D3(BJ)",
"path_safe_name": "mPW2NCPLYP-D3BJ",
+ "disp_params": "GRIMME3 BJDAMP PAR1=0.385 PAR2=-0.493 PAR3=0.0 PAR4=9.529",
"use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
@@ -3186,19 +3733,67 @@
"name_no_disp": "mPW2NCPLYP",
"dispersion": "D3(BJ)",
"dispersion_name": "GRIMME3 BJDAMP",
- "disp_params": {},
"adf_settings": {
"XC": {
- "Dispersion": "GRIMME3 BJDAMP",
+ "Dispersion": "GRIMME3 BJDAMP PAR1=0.385 PAR2=-0.493 PAR3=0.0 PAR4=9.529",
"DoubleHybrid": "mPW2NCPLYP"
}
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "mPW2KPLYP-D3(BJ)",
+ "name_latex": "mPW2KPLYP-D3(BJ)",
+ "name_html": "mPW2KPLYP-D3(BJ)",
+ "path_safe_name": "mPW2KPLYP-D3BJ",
+ "disp_params": "GRIMME3 BJDAMP PAR1=0.490 PAR2=0.306 PAR3=0.915 PAR4=5.057",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "mPW2KPLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP PAR1=0.490 PAR2=0.306 PAR3=0.915 PAR4=5.057",
+ "DoubleHybrid": "mPW2KPLYP"
+ }
+ }
+}
+
+{
+ "category": "DoubleHybrid",
+ "name": "DH-BLYP-D3(BJ)",
+ "name_latex": "DH-BLYP-D3(BJ)",
+ "name_html": "DH-BLYP-D3(BJ)",
+ "path_safe_name": "DH-BLYP-D3BJ",
+ "disp_params": "GRIMME3 BJDAMP PAR1=0.488 PAR2=0.306 PAR3=0.915 PAR4=5.057",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "DH-BLYP",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP PAR1=0.488 PAR2=0.306 PAR3=0.915 PAR4=5.057",
+ "DoubleHybrid": "DH-BLYP"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "PBE0-DH-D3(BJ)",
+ "name_latex": "PBE0-DH-D3(BJ)",
+ "name_html": "PBE0-DH-D3(BJ)",
"path_safe_name": "PBE0-DH-D3BJ",
+ "disp_params": "GRIMME3 BJDAMP PAR1=0.880 PAR2=0.000 PAR3=0.165 PAR4=6.385",
"use_libxc": false,
"includes_disp": false,
"available_in_adf": true,
@@ -3207,10 +3802,9 @@
"name_no_disp": "PBE0-DH",
"dispersion": "D3(BJ)",
"dispersion_name": "GRIMME3 BJDAMP",
- "disp_params": {},
"adf_settings": {
"XC": {
- "Dispersion": "GRIMME3 BJDAMP",
+ "Dispersion": "GRIMME3 BJDAMP PAR1=0.880 PAR2=0.000 PAR3=0.165 PAR4=6.385",
"DoubleHybrid": "PBE0-DH"
}
}
@@ -3219,6 +3813,8 @@
{
"category": "DoubleHybrid",
"name": "PBE-QIDH-D3(BJ)",
+ "name_latex": "PBE-QIDH-D3(BJ)",
+ "name_html": "PBE-QIDH-D3(BJ)",
"path_safe_name": "PBE-QIDH-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3240,6 +3836,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-DH-D3(BJ)",
+ "name_latex": "LS1-DH-D3(BJ)",
+ "name_html": "LS1-DH-D3(BJ)",
"path_safe_name": "LS1-DH-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3261,6 +3859,8 @@
{
"category": "DoubleHybrid",
"name": "PBE0-2-D3(BJ)",
+ "name_latex": "PBE0-2-D3(BJ)",
+ "name_html": "PBE0-2-D3(BJ)",
"path_safe_name": "PBE0-2-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3282,6 +3882,8 @@
{
"category": "DoubleHybrid",
"name": "LS1-TPSS-D3(BJ)",
+ "name_latex": "LS1-TPSS-D3(BJ)",
+ "name_html": "LS1-TPSS-D3(BJ)",
"path_safe_name": "LS1-TPSS-D3BJ",
"use_libxc": false,
"includes_disp": false,
@@ -3300,9 +3902,34 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "DS1-TPSS-D3(BJ)",
+ "name_latex": "DS1-TPSS-D3(BJ)",
+ "name_html": "DS1-TPSS-D3(BJ)",
+ "path_safe_name": "DS1-TPSS-D3BJ",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "DS1-TPSS",
+ "dispersion": "D3(BJ)",
+ "dispersion_name": "GRIMME3 BJDAMP",
+ "disp_params": {},
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME3 BJDAMP",
+ "DoubleHybrid": "DS1-TPSS"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "B2PLYP-D4",
+ "name_latex": "B2PLYP-D4",
+ "name_html": "B2PLYP-D4",
"path_safe_name": "B2PLYP-D4",
"use_libxc": false,
"includes_disp": false,
@@ -3324,6 +3951,8 @@
{
"category": "DoubleHybrid",
"name": "B2GPPLYP-D4",
+ "name_latex": "B2GPPLYP-D4",
+ "name_html": "B2GPPLYP-D4",
"path_safe_name": "B2GPPLYP-D4",
"use_libxc": false,
"includes_disp": false,
@@ -3342,9 +3971,80 @@
}
}
+{
+ "category": "DoubleHybrid",
+ "name": "mPW2PLYP-D4",
+ "name_latex": "mPW2PLYP-D4",
+ "name_html": "mPW2PLYP-D4",
+ "path_safe_name": "mPW2PLYP-D4",
+ "disp_params": "GRIMME4 s6=0.750 s8=0.4579 a1=0.43 a2=5.0765",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "mPW2PLYP",
+ "dispersion": "D4",
+ "dispersion_name": "GRIMME4",
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME4 s6=0.750 s8=0.4579 a1=0.43 a2=5.0765",
+ "DoubleHybrid": "mPW2PLYP"
+ }
+ }
+}
+
+{
+ "category": "DoubleHybrid",
+ "name": "PBE0-DH-D4",
+ "name_latex": "PBE0-DH-D4",
+ "name_html": "PBE0-DH-D4",
+ "path_safe_name": "PBE0-DH-D4",
+ "disp_params": "GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "PBE0-DH",
+ "dispersion": "D4",
+ "dispersion_name": "GRIMME4",
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862",
+ "DoubleHybrid": "PBE0-DH"
+ }
+ }
+}
+
+{
+ "category": "DoubleHybrid",
+ "name": "PBE0-2-D4",
+ "name_latex": "PBE0-2-D4",
+ "name_html": "PBE0-2-D4",
+ "path_safe_name": "PBE0-2-D4",
+ "disp_params": "GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858",
+ "use_libxc": false,
+ "includes_disp": false,
+ "available_in_adf": true,
+ "available_in_band": false,
+ "available_in_orca": false,
+ "name_no_disp": "PBE0-2",
+ "dispersion": "D4",
+ "dispersion_name": "GRIMME4",
+ "adf_settings": {
+ "XC": {
+ "Dispersion": "GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858",
+ "DoubleHybrid": "PBE0-2"
+ }
+ }
+}
+
{
"category": "DoubleHybrid",
"name": "DSD-BLYP",
+ "name_latex": "DSD-BLYP",
+ "name_html": "DSD-BLYP",
"path_safe_name": "DSD-BLYP",
"use_libxc": false,
"includes_disp": false,
@@ -3364,6 +4064,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-BLYP",
+ "name_latex": "rev-DSD-BLYP",
+ "name_html": "rev-DSD-BLYP",
"path_safe_name": "rev-DSD-BLYP",
"use_libxc": false,
"includes_disp": false,
@@ -3383,6 +4085,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-BLYP-D4",
+ "name_latex": "rev-DSD-BLYP-D4",
+ "name_html": "rev-DSD-BLYP-D4",
"path_safe_name": "rev-DSD-BLYP-D4",
"use_libxc": false,
"includes_disp": true,
@@ -3402,6 +4106,8 @@
{
"category": "DoubleHybrid",
"name": "DSD-PBEP86",
+ "name_latex": "DSD-PBEP86",
+ "name_html": "DSD-PBEP86",
"path_safe_name": "DSD-PBEP86",
"use_libxc": false,
"includes_disp": false,
@@ -3421,6 +4127,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-PBEP86",
+ "name_latex": "rev-DSD-PBEP86",
+ "name_html": "rev-DSD-PBEP86",
"path_safe_name": "rev-DSD-PBEP86",
"use_libxc": false,
"includes_disp": false,
@@ -3440,6 +4148,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-PBEP86-D4",
+ "name_latex": "rev-DSD-PBEP86-D4",
+ "name_html": "rev-DSD-PBEP86-D4",
"path_safe_name": "rev-DSD-PBEP86-D4",
"use_libxc": false,
"includes_disp": true,
@@ -3459,6 +4169,8 @@
{
"category": "DoubleHybrid",
"name": "DSD-PBE",
+ "name_latex": "DSD-PBE",
+ "name_html": "DSD-PBE",
"path_safe_name": "DSD-PBE",
"use_libxc": false,
"includes_disp": false,
@@ -3478,6 +4190,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-PBE",
+ "name_latex": "rev-DSD-PBE",
+ "name_html": "rev-DSD-PBE",
"path_safe_name": "rev-DSD-PBE",
"use_libxc": false,
"includes_disp": false,
@@ -3497,6 +4211,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-PBE-D4",
+ "name_latex": "rev-DSD-PBE-D4",
+ "name_html": "rev-DSD-PBE-D4",
"path_safe_name": "rev-DSD-PBE-D4",
"use_libxc": false,
"includes_disp": true,
@@ -3516,6 +4232,8 @@
{
"category": "DoubleHybrid",
"name": "rev-DSD-SCAN-D4",
+ "name_latex": "rev-DSD-SCAN-D4",
+ "name_html": "rev-DSD-SCAN-D4",
"path_safe_name": "rev-DSD-SCAN-D4",
"use_libxc": false,
"includes_disp": true,
@@ -3535,6 +4253,8 @@
{
"category": "DoubleHybrid",
"name": "SD-SCAN69",
+ "name_latex": "SD-SCAN69",
+ "name_html": "SD-SCAN69",
"path_safe_name": "SD-SCAN69",
"use_libxc": false,
"includes_disp": false,
@@ -3554,6 +4274,8 @@
{
"category": "RangeSeparated",
"name": "LCY-BLYP",
+ "name_latex": "LCY-BLYP",
+ "name_html": "LCY-BLYP",
"path_safe_name": "LCY-BLYP",
"use_libxc": true,
"includes_disp": false,
@@ -3575,6 +4297,8 @@
{
"category": "RangeSeparated",
"name": "LCY-BP86",
+ "name_latex": "LCY-BP86",
+ "name_html": "LCY-BP86",
"path_safe_name": "LCY-BP86",
"use_libxc": false,
"includes_disp": false,
@@ -3596,6 +4320,8 @@
{
"category": "RangeSeparated",
"name": "LCY-PBE",
+ "name_latex": "LCY-PBE",
+ "name_html": "LCY-PBE",
"path_safe_name": "LCY-PBE",
"use_libxc": true,
"includes_disp": false,
@@ -3617,6 +4343,8 @@
{
"category": "RangeSeparated",
"name": "CAM-B3LYP",
+ "name_latex": "CAM-B3LYP",
+ "name_html": "CAM-B3LYP",
"path_safe_name": "CAM-B3LYP",
"use_libxc": true,
"includes_disp": false,
@@ -3636,6 +4364,8 @@
{
"category": "RangeSeparated",
"name": "CAM-B3LYP-D4",
+ "name_latex": "CAM-B3LYP-D4",
+ "name_html": "CAM-B3LYP-D4",
"path_safe_name": "CAM-B3LYP-D4",
"use_libxc": true,
"includes_disp": false,
@@ -3657,6 +4387,8 @@
{
"category": "RangeSeparated",
"name": "CAMY-B3LYP",
+ "name_latex": "CAMY-B3LYP",
+ "name_html": "CAMY-B3LYP",
"path_safe_name": "CAMY-B3LYP",
"use_libxc": true,
"includes_disp": false,
@@ -3678,6 +4410,8 @@
{
"category": "RangeSeparated",
"name": "HJS-PBE",
+ "name_latex": "HJS-PBE",
+ "name_html": "HJS-PBE",
"path_safe_name": "HJS-PBE",
"use_libxc": true,
"includes_disp": false,
@@ -3697,6 +4431,8 @@
{
"category": "RangeSeparated",
"name": "HJS-PBESOL",
+ "name_latex": "HJS-PBESOL",
+ "name_html": "HJS-PBESOL",
"path_safe_name": "HJS-PBESOL",
"use_libxc": true,
"includes_disp": false,
@@ -3716,6 +4452,8 @@
{
"category": "RangeSeparated",
"name": "HJS-B97X",
+ "name_latex": "HJS-B97X",
+ "name_html": "HJS-B97X",
"path_safe_name": "HJS-B97X",
"use_libxc": true,
"includes_disp": false,
@@ -3735,6 +4473,8 @@
{
"category": "RangeSeparated",
"name": "HSE03",
+ "name_latex": "HSE03",
+ "name_html": "HSE03",
"path_safe_name": "HSE03",
"use_libxc": true,
"includes_disp": false,
@@ -3754,6 +4494,8 @@
{
"category": "RangeSeparated",
"name": "HSE06",
+ "name_latex": "HSE06",
+ "name_html": "HSE06",
"path_safe_name": "HSE06",
"use_libxc": true,
"includes_disp": false,
@@ -3773,6 +4515,8 @@
{
"category": "RangeSeparated",
"name": "LRC_WPBE",
+ "name_latex": "LRC_WPBE",
+ "name_html": "LRC_WPBE",
"path_safe_name": "LRC_WPBE",
"use_libxc": true,
"includes_disp": false,
@@ -3792,6 +4536,8 @@
{
"category": "RangeSeparated",
"name": "LRC_WPBEH",
+ "name_latex": "LRC_WPBEH",
+ "name_html": "LRC_WPBEH",
"path_safe_name": "LRC_WPBEH",
"use_libxc": true,
"includes_disp": false,
@@ -3811,6 +4557,8 @@
{
"category": "RangeSeparated",
"name": "M06-SX",
+ "name_latex": "M06-SX",
+ "name_html": "M06-SX",
"path_safe_name": "M06-SX",
"use_libxc": true,
"includes_disp": false,
@@ -3830,6 +4578,8 @@
{
"category": "RangeSeparated",
"name": "M11",
+ "name_latex": "M11",
+ "name_html": "M11",
"path_safe_name": "M11",
"use_libxc": true,
"includes_disp": false,
@@ -3849,6 +4599,8 @@
{
"category": "RangeSeparated",
"name": "MN12-SX",
+ "name_latex": "MN12-SX",
+ "name_html": "MN12-SX",
"path_safe_name": "MN12-SX",
"use_libxc": true,
"includes_disp": false,
@@ -3868,6 +4620,8 @@
{
"category": "RangeSeparated",
"name": "N12-SX",
+ "name_latex": "N12-SX",
+ "name_html": "N12-SX",
"path_safe_name": "N12-SX",
"use_libxc": true,
"includes_disp": false,
@@ -3887,6 +4641,8 @@
{
"category": "RangeSeparated",
"name": "TUNED-CAM-B3LYP",
+ "name_latex": "TUNED-CAM-B3LYP",
+ "name_html": "TUNED-CAM-B3LYP",
"path_safe_name": "TUNED-CAM-B3LYP",
"use_libxc": true,
"includes_disp": false,
@@ -3906,6 +4662,8 @@
{
"category": "RangeSeparated",
"name": "WB97",
+ "name_latex": "$\\omega$B97",
+ "name_html": "ωB97",
"path_safe_name": "WB97",
"use_libxc": true,
"includes_disp": false,
@@ -3925,6 +4683,8 @@
{
"category": "RangeSeparated",
"name": "WB97X",
+ "name_latex": "$\\omega$B97X",
+ "name_html": "ωB97X",
"path_safe_name": "WB97X",
"use_libxc": true,
"includes_disp": false,
@@ -3944,6 +4704,8 @@
{
"category": "RangeSeparated",
"name": "WB97-D4",
+ "name_latex": "$\\omega$B97-D4",
+ "name_html": "ωB97-D4",
"path_safe_name": "WB97-D4",
"disp_params": "GRIMME4 s6=1.0000 s8=6.55792598 a1=0.76666802 a2=8.36027334",
"use_libxc": true,
@@ -3965,6 +4727,8 @@
{
"category": "RangeSeparated",
"name": "WB97X-D4",
+ "name_latex": "$\\omega$B97X-D4",
+ "name_html": "ωB97X-D4",
"path_safe_name": "WB97X-D4",
"disp_params": "GRIMME4 s6=1.0000 s8=-0.07519516 a1=0.45094893 a2=6.78425255",
"use_libxc": true,
@@ -3986,6 +4750,8 @@
{
"category": "MP2",
"name": "MP2",
+ "name_latex": "MP2",
+ "name_html": "MP2",
"path_safe_name": "MP2",
"use_libxc": false,
"includes_disp": false,
@@ -4005,6 +4771,8 @@
{
"category": "MP2",
"name": "SOS-MP2",
+ "name_latex": "SOS-MP2",
+ "name_html": "SOS-MP2",
"path_safe_name": "SOS-MP2",
"use_libxc": false,
"includes_disp": false,
@@ -4025,6 +4793,8 @@
{
"category": "MP2",
"name": "SCS-MP2",
+ "name_latex": "SCS-MP2",
+ "name_html": "SCS-MP2",
"path_safe_name": "SCS-MP2",
"use_libxc": false,
"includes_disp": false,
@@ -4045,6 +4815,8 @@
{
"category": "Model",
"name": "SAOP",
+ "name_latex": "SAOP",
+ "name_html": "SAOP",
"path_safe_name": "SAOP",
"use_libxc": false,
"includes_disp": false,
diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt
index 77c93258..8f8d1aec 100644
--- a/src/tcutility/data/available_functionals.txt
+++ b/src/tcutility/data/available_functionals.txt
@@ -48,7 +48,7 @@ GGA
- OLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5299 PAR3=2.6205 PAR4=2.8065'
- OLYP-D4
- OPBE
-- OPBE-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055'
+# - OPBE-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055'
- OPBE-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.5512 PAR3=3.3816 PAR4=2.9444'
- OPBE-D4
- BEE
@@ -59,8 +59,10 @@ GGA
- LB94
- KT1
- KT2
-- B97-D !includesdisp
-- B97-D-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.892 PAR3=0.909'
+- B97-D !includesdisp !libxc
+- B97-D-D3, 'GRIMME3 PAR1=1.0000 PAR2=0.892 PAR3=0.909' !libxc
+- B97-GGA1 !libxc
+- B97-K !libxc
MetaGGA
- M06L
@@ -107,12 +109,14 @@ Hybrid
- mPW1PW
- mPW1K
- PBE0
+- PBE0-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.287 PAR3=0.928'
+- PBE0-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.4145 PAR3=1.2177 PAR4=4.8593'
- PBE0-D4
- OPBE0
- S12H
- BMK !libxc
-- BMK-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168' !libxc
-- BMK-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197' !libxc
+# - BMK-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168' !libxc
+# - BMK-D3(BJ), 'GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197' !libxc
- B1B95 !libxc
- B1B95-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.613 PAR3=1.868' !libxc
- B97 !libxc
@@ -121,6 +125,7 @@ Hybrid
- B97-3 !libxc
MetaHybrid
+- MN15 !libxc
- M06
- M06-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.325 PAR3=0.000'
- M06-D4, 'GRIMME4 s6=1.0000 s8=0.16366729 a1=0.53456413 a2=6.06192174'
@@ -133,14 +138,18 @@ MetaHybrid
- revSCAN0 !libxc
DoubleHybrid
-- rev-DOD-BLYP
+- rev-DOD-BLYP !includesdisp
+- rev-DOD-BLYP-D3(BJ)
- rev-DOD-BLYP-D4 !includesdisp
-- rev-DOD-PBE
+- rev-DOD-PBE !includesdisp
+- rev-DOD-PBE-D3(BJ)
- rev-DOD-PBE-D4 !includesdisp
-- rev-DOD-PBEP86
+- rev-DOD-PBEP86 !includesdisp
+- rev-DOD-PBEP86-D3(BJ)
- rev-DOD-PBEP86-D4 !includesdisp
- SOS1-PBE-QIDH
- DOD-SCAN
+- DOD-SCAN-D3(BJ)
- rev-DOD-SCAN-D4 !includesdisp
- B2PLYP
- B2PIPLYP
@@ -169,16 +178,27 @@ DoubleHybrid
- PBE0-2-D3
- LS1-TPSS-D3
- B2PLYP-D3(BJ)
+- B2PIPLYP-D3(BJ)
+- ROB2PLYP-D3(BJ)
+- B2TPLYP-D3(BJ)
- B2GPPLYP-D3(BJ)
+- B2KPLYP-D3(BJ)
- B2NCPLYP-D3(BJ)
-- mPW2NCPLYP-D3(BJ)
-- PBE0-DH-D3(BJ)
+# - mPW2PLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057'
+- mPW2NCPLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.385 PAR2=-0.493 PAR3=0.0 PAR4=9.529'
+- mPW2KPLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.490 PAR2=0.306 PAR3=0.915 PAR4=5.057'
+- DH-BLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.488 PAR2=0.306 PAR3=0.915 PAR4=5.057'
+- PBE0-DH-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.880 PAR2=0.000 PAR3=0.165 PAR4=6.385'
- PBE-QIDH-D3(BJ)
- LS1-DH-D3(BJ)
- PBE0-2-D3(BJ)
- LS1-TPSS-D3(BJ)
+- DS1-TPSS-D3(BJ)
- B2PLYP-D4
- B2GPPLYP-D4
+- mPW2PLYP-D4, 'GRIMME4 s6=0.750 s8=0.4579 a1=0.43 a2=5.0765'
+- PBE0-DH-D4, 'GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862'
+- PBE0-2-D4, 'GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858'
- DSD-BLYP
- rev-DSD-BLYP
- rev-DSD-BLYP-D4 !includesdisp
@@ -214,8 +234,8 @@ RangeSeparated
- TUNED-CAM-B3LYP !libxc
- WB97 !libxc
- WB97X !libxc
-- WB97-D4, GRIMME4 s6=1.0000 s8=6.55792598 a1=0.76666802 a2=8.36027334 !libxc
-- WB97X-D4, GRIMME4 s6=1.0000 s8=-0.07519516 a1=0.45094893 a2=6.78425255 !libxc
+- WB97-D4, 'GRIMME4 s6=1.0000 s8=6.55792598 a1=0.76666802 a2=8.36027334' !libxc
+- WB97X-D4, 'GRIMME4 s6=1.0000 s8=-0.07519516 a1=0.45094893 a2=6.78425255' !libxc
MP2
- MP2
@@ -224,4 +244,5 @@ MP2
Model
- SAOP
-- LB94
\ No newline at end of file
+- LB94
+
diff --git a/src/tcutility/data/functionals.py b/src/tcutility/data/functionals.py
index 7e7f2d6e..623ee164 100644
--- a/src/tcutility/data/functionals.py
+++ b/src/tcutility/data/functionals.py
@@ -3,12 +3,13 @@
For example, it can be useful to obtain
'''
import os
-from tcutility import results, log
+from tcutility import results, cache
j = os.path.join
+@cache.cache
def get(functional_name: str) -> results.Result:
'''
Return information about a given functional.
@@ -73,6 +74,8 @@ def get_available_functionals():
- ``available_in_band`` **(bool)** - whether the functional is available in BAND.
- ``available_in_orca`` **(bool)** - whether the functional is available in ORCA.
- ``adf_settings`` **(:class:`Result `)** - the settings that are used to select the functional in the ADF input.
+ - ``name_latex`` **(str)** - the name of the functional formatted to be used with LaTeX renderers.
+ - ``name_html`` **(str)** - the name of the functional formatted to be used with HTML renderers.
'''
def set_dispersion(func):
disp_map = {
@@ -166,6 +169,10 @@ def set_functional(func):
if not line.strip():
continue
+ # and comment lines
+ if line.startswith('#'):
+ continue
+
# functional names are given starting with -
# category names without -
if not line.startswith('- '):
@@ -178,8 +185,30 @@ def set_functional(func):
# separate the functional name from the line
functional_name = line[2:].split('!')[0].split(',')[0].strip()
func.name = functional_name
+ func.name_latex = functional_name
+ func.name_html = functional_name
func.path_safe_name = functional_name.replace(')', '').replace('(', '').replace('*', 's')
+ if functional_name.startswith('WB'):
+ func.name_latex = func.name_latex.replace('WB', r'$\omega$B')
+ func.name_html = func.name_html.replace('WB', 'ωB')
+
+ if 'r2SCAN' in functional_name:
+ func.name_latex = func.name_latex.replace('r2SCAN', r'r$^2$SCAN')
+ func.name_html = func.name_html.replace('r2SCAN', 'r2SCAN')
+
+ if 'and' in functional_name:
+ func.name_latex = func.name_latex.replace('and', '&')
+ func.name_html = func.name_html.replace('and', '&')
+
+ if '*' in functional_name:
+ func.name_latex = func.name_latex.replace('*', r'$^*$')
+ func.name_html = func.name_html.replace('*', '*')
+
+ if 'B2PIPLYP' in functional_name:
+ func.name_latex = func.name_latex.replace('B2PIPLYP', r'B2$\pi$PLYP')
+ func.name_html = func.name_html.replace('B2PIPLYP', 'B2πPLYP')
+
# check if custom params were given for dispersion
if 'GRIMME' in line:
func.disp_params = line.split('!')[0].split(',')[1].strip().strip("'")
@@ -199,6 +228,11 @@ def set_functional(func):
functionals = get_available_functionals()
+categories = []
+for functional in functionals:
+ if get(functional).category not in categories:
+ categories.append(get(functional).category)
if __name__ == '__main__':
- log.log(get('OLYP_D3BJ'))
+ # log.log(get('OLYP_D3BJ'))
+ print(get('VWN'))