From c1035a69056886d562d21d128831359478a2d4cd Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 11:50:29 +0200 Subject: [PATCH 01/21] Added some missing functionals --- src/tcutility/data/available_functionals.txt | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 77c93258..24914c8d 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -107,6 +107,8 @@ 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 @@ -121,6 +123,7 @@ 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' @@ -169,16 +172,27 @@ 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) +- mPW2PLYP-D3(BJ) +- mPW2KPLYP-D3(BJ) - mPW2NCPLYP-D3(BJ) +- DH-BLYP-D3(BJ) - PBE0-DH-D3(BJ) - 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 +- PBE0-DH-D4 +- PBE0-2-D4 - DSD-BLYP - rev-DSD-BLYP - rev-DSD-BLYP-D4 !includesdisp @@ -224,4 +238,5 @@ MP2 Model - SAOP -- LB94 \ No newline at end of file +- LB94 + From a63799ede7643436feae01538d98ef7e1798bca2 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 11:51:42 +0200 Subject: [PATCH 02/21] Added the name_latex and name_html info for functionals --- src/tcutility/data/functionals.py | 34 +++++++++++++++++++++++++++++-- 1 file changed, 32 insertions(+), 2 deletions(-) diff --git a/src/tcutility/data/functionals.py b/src/tcutility/data/functionals.py index 7e7f2d6e..e11303eb 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, log, 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 = { @@ -178,8 +181,30 @@ 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 +224,11 @@ 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')) From 4c1f882ff71a9f4a54c3d03a2a9277bee123b12f Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 11:52:10 +0200 Subject: [PATCH 03/21] Updated the functionals in the json file --- src/tcutility/data/available_functionals.json | 730 ++++++++++++++++++ 1 file changed, 730 insertions(+) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index e0c9dba4..350a599a 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, @@ -956,6 +1050,8 @@ { "category": "GGA", "name": "OPBE-D3", + "name_latex": "OPBE-D3", + "name_html": "OPBE-D3", "path_safe_name": "OPBE-D3", "disp_params": "GRIMME3 PAR1=1.0000 PAR2=0.837 PAR3=2.055", "use_libxc": false, @@ -977,6 +1073,8 @@ { "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 +1096,8 @@ { "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 +1119,8 @@ { "category": "GGA", "name": "BEE", + "name_latex": "BEE", + "name_html": "BEE", "path_safe_name": "BEE", "use_libxc": false, "includes_disp": false, @@ -1038,6 +1140,8 @@ { "category": "GGA", "name": "XLYP", + "name_latex": "XLYP", + "name_html": "XLYP", "path_safe_name": "XLYP", "use_libxc": false, "includes_disp": false, @@ -1057,6 +1161,8 @@ { "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 +1182,8 @@ { "category": "GGA", "name": "S12g", + "name_latex": "S12g", + "name_html": "S12g", "path_safe_name": "S12g", "use_libxc": false, "includes_disp": false, @@ -1095,6 +1203,8 @@ { "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 +1226,8 @@ { "category": "Model", "name": "LB94", + "name_latex": "LB94", + "name_html": "LB94", "path_safe_name": "LB94", "use_libxc": false, "includes_disp": false, @@ -1135,6 +1247,8 @@ { "category": "GGA", "name": "KT1", + "name_latex": "KT1", + "name_html": "KT1", "path_safe_name": "KT1", "use_libxc": false, "includes_disp": false, @@ -1154,6 +1268,8 @@ { "category": "GGA", "name": "KT2", + "name_latex": "KT2", + "name_html": "KT2", "path_safe_name": "KT2", "use_libxc": false, "includes_disp": false, @@ -1173,6 +1289,8 @@ { "category": "GGA", "name": "B97-D", + "name_latex": "B97-D", + "name_html": "B97-D", "path_safe_name": "B97-D", "use_libxc": false, "includes_disp": true, @@ -1192,6 +1310,8 @@ { "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, @@ -1213,6 +1333,8 @@ { "category": "MetaGGA", "name": "M06L", + "name_latex": "M06L", + "name_html": "M06L", "path_safe_name": "M06L", "use_libxc": false, "includes_disp": false, @@ -1232,6 +1354,8 @@ { "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 +1377,8 @@ { "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 +1400,8 @@ { "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 +1421,8 @@ { "category": "MetaGGA", "name": "TPSS", + "name_latex": "TPSS", + "name_html": "TPSS", "path_safe_name": "TPSS", "use_libxc": false, "includes_disp": false, @@ -1312,6 +1442,8 @@ { "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 +1465,8 @@ { "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 +1488,8 @@ { "category": "MetaGGA", "name": "revTPSS", + "name_latex": "revTPSS", + "name_html": "revTPSS", "path_safe_name": "revTPSS", "use_libxc": false, "includes_disp": false, @@ -1373,6 +1509,8 @@ { "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 +1530,8 @@ { "category": "MetaGGA", "name": "MVS", + "name_latex": "MVS", + "name_html": "MVS", "path_safe_name": "MVS", "use_libxc": false, "includes_disp": false, @@ -1411,6 +1551,8 @@ { "category": "MetaGGA", "name": "MS0", + "name_latex": "MS0", + "name_html": "MS0", "path_safe_name": "MS0", "use_libxc": false, "includes_disp": false, @@ -1430,6 +1572,8 @@ { "category": "MetaGGA", "name": "MS1", + "name_latex": "MS1", + "name_html": "MS1", "path_safe_name": "MS1", "use_libxc": false, "includes_disp": false, @@ -1449,6 +1593,8 @@ { "category": "MetaGGA", "name": "MS2", + "name_latex": "MS2", + "name_html": "MS2", "path_safe_name": "MS2", "use_libxc": false, "includes_disp": false, @@ -1468,6 +1614,8 @@ { "category": "MetaGGA", "name": "SCAN", + "name_latex": "SCAN", + "name_html": "SCAN", "path_safe_name": "SCAN", "use_libxc": false, "includes_disp": false, @@ -1487,6 +1635,8 @@ { "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 +1658,8 @@ { "category": "MetaGGA", "name": "TASKxc", + "name_latex": "TASKxc", + "name_html": "TASKxc", "path_safe_name": "TASKxc", "use_libxc": false, "includes_disp": false, @@ -1527,6 +1679,8 @@ { "category": "MetaGGA", "name": "TASKCC", + "name_latex": "TASKCC", + "name_html": "TASKCC", "path_safe_name": "TASKCC", "use_libxc": false, "includes_disp": false, @@ -1546,6 +1700,8 @@ { "category": "MetaGGA", "name": "revSCAN", + "name_latex": "revSCAN", + "name_html": "revSCAN", "path_safe_name": "revSCAN", "use_libxc": true, "includes_disp": false, @@ -1565,6 +1721,8 @@ { "category": "MetaGGA", "name": "rSCAN", + "name_latex": "rSCAN", + "name_html": "rSCAN", "path_safe_name": "rSCAN", "use_libxc": true, "includes_disp": false, @@ -1584,6 +1742,8 @@ { "category": "MetaGGA", "name": "r2SCAN", + "name_latex": "r$^2$SCAN", + "name_html": "r2SCAN", "path_safe_name": "r2SCAN", "use_libxc": true, "includes_disp": false, @@ -1603,6 +1763,8 @@ { "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 +1786,8 @@ { "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 +1807,8 @@ { "category": "HartreeFock", "name": "HartreeFock", + "name_latex": "HartreeFock", + "name_html": "HartreeFock", "path_safe_name": "HartreeFock", "use_libxc": false, "includes_disp": false, @@ -1662,6 +1828,8 @@ { "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 +1851,8 @@ { "category": "Hybrid", "name": "B3LYP", + "name_latex": "B3LYP", + "name_html": "B3LYP", "path_safe_name": "B3LYP", "use_libxc": false, "includes_disp": false, @@ -1702,6 +1872,8 @@ { "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 +1895,8 @@ { "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 +1918,8 @@ { "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 +1941,8 @@ { "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 +1964,8 @@ { "category": "Hybrid", "name": "B3LYP*", + "name_latex": "B3LYP$^*$", + "name_html": "B3LYP*", "path_safe_name": "B3LYPs", "use_libxc": false, "includes_disp": false, @@ -1805,6 +1985,8 @@ { "category": "Hybrid", "name": "B1LYP", + "name_latex": "B1LYP", + "name_html": "B1LYP", "path_safe_name": "B1LYP", "use_libxc": false, "includes_disp": false, @@ -1824,6 +2006,8 @@ { "category": "Hybrid", "name": "KMLYP", + "name_latex": "KMLYP", + "name_html": "KMLYP", "path_safe_name": "KMLYP", "use_libxc": false, "includes_disp": false, @@ -1843,6 +2027,8 @@ { "category": "Hybrid", "name": "O3LYP", + "name_latex": "O3LYP", + "name_html": "O3LYP", "path_safe_name": "O3LYP", "use_libxc": false, "includes_disp": false, @@ -1862,6 +2048,8 @@ { "category": "Hybrid", "name": "X3LYP", + "name_latex": "X3LYP", + "name_html": "X3LYP", "path_safe_name": "X3LYP", "use_libxc": false, "includes_disp": false, @@ -1881,6 +2069,8 @@ { "category": "Hybrid", "name": "BHandH", + "name_latex": "BH&H", + "name_html": "BH&H", "path_safe_name": "BHandH", "use_libxc": false, "includes_disp": false, @@ -1900,6 +2090,8 @@ { "category": "Hybrid", "name": "BHandHLYP", + "name_latex": "BH&HLYP", + "name_html": "BH&HLYP", "path_safe_name": "BHandHLYP", "use_libxc": false, "includes_disp": false, @@ -1919,6 +2111,8 @@ { "category": "Hybrid", "name": "B1PW91", + "name_latex": "B1PW91", + "name_html": "B1PW91", "path_safe_name": "B1PW91", "use_libxc": false, "includes_disp": false, @@ -1938,6 +2132,8 @@ { "category": "Hybrid", "name": "mPW1PW", + "name_latex": "mPW1PW", + "name_html": "mPW1PW", "path_safe_name": "mPW1PW", "use_libxc": false, "includes_disp": false, @@ -1957,6 +2153,8 @@ { "category": "Hybrid", "name": "mPW1K", + "name_latex": "mPW1K", + "name_html": "mPW1K", "path_safe_name": "mPW1K", "use_libxc": false, "includes_disp": false, @@ -1976,6 +2174,8 @@ { "category": "Hybrid", "name": "PBE0", + "name_latex": "PBE0", + "name_html": "PBE0", "path_safe_name": "PBE0", "use_libxc": false, "includes_disp": false, @@ -1992,9 +2192,57 @@ } } +{ + "category": "Hybrid", + "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": "D3", + "dispersion_name": "GRIMME3", + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 PAR1=1.0000 PAR2=1.287 PAR3=0.928", + "Hybrid": "PBE0" + } + } +} + +{ + "category": "Hybrid", + "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": "PBE0", + "dispersion": "D3(BJ)", + "dispersion_name": "GRIMME3 BJDAMP", + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.4145 PAR3=1.2177 PAR4=4.8593", + "Hybrid": "PBE0" + } + } +} + { "category": "Hybrid", "name": "PBE0-D4", + "name_latex": "PBE0-D4", + "name_html": "PBE0-D4", "path_safe_name": "PBE0-D4", "use_libxc": false, "includes_disp": false, @@ -2016,6 +2264,8 @@ { "category": "Hybrid", "name": "OPBE0", + "name_latex": "OPBE0", + "name_html": "OPBE0", "path_safe_name": "OPBE0", "use_libxc": false, "includes_disp": false, @@ -2035,6 +2285,8 @@ { "category": "Hybrid", "name": "S12H", + "name_latex": "S12H", + "name_html": "S12H", "path_safe_name": "S12H", "use_libxc": false, "includes_disp": false, @@ -2054,6 +2306,8 @@ { "category": "Hybrid", "name": "BMK", + "name_latex": "BMK", + "name_html": "BMK", "path_safe_name": "BMK", "use_libxc": true, "includes_disp": false, @@ -2073,6 +2327,8 @@ { "category": "Hybrid", "name": "BMK-D3", + "name_latex": "BMK-D3", + "name_html": "BMK-D3", "path_safe_name": "BMK-D3", "disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168", "use_libxc": true, @@ -2094,6 +2350,8 @@ { "category": "Hybrid", "name": "BMK-D3(BJ)", + "name_latex": "BMK-D3(BJ)", + "name_html": "BMK-D3(BJ)", "path_safe_name": "BMK-D3BJ", "disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197", "use_libxc": true, @@ -2115,6 +2373,8 @@ { "category": "Hybrid", "name": "B1B95", + "name_latex": "B1B95", + "name_html": "B1B95", "path_safe_name": "B1B95", "use_libxc": true, "includes_disp": false, @@ -2134,6 +2394,8 @@ { "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 +2417,8 @@ { "category": "Hybrid", "name": "B97", + "name_latex": "B97", + "name_html": "B97", "path_safe_name": "B97", "use_libxc": true, "includes_disp": false, @@ -2174,6 +2438,8 @@ { "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 +2459,8 @@ { "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 +2480,8 @@ { "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 +2498,32 @@ } } +{ + "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 +2543,8 @@ { "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 +2566,8 @@ { "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 +2589,8 @@ { "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 +2610,8 @@ { "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 +2633,8 @@ { "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 +2654,8 @@ { "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 +2677,8 @@ { "category": "MetaHybrid", "name": "TPSSH", + "name_latex": "TPSSH", + "name_html": "TPSSH", "path_safe_name": "TPSSH", "use_libxc": false, "includes_disp": false, @@ -2391,6 +2698,8 @@ { "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 +2721,8 @@ { "category": "MetaHybrid", "name": "revSCAN0", + "name_latex": "revSCAN0", + "name_html": "revSCAN0", "path_safe_name": "revSCAN0", "use_libxc": true, "includes_disp": false, @@ -2431,6 +2742,8 @@ { "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, @@ -2450,6 +2763,8 @@ { "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, @@ -2469,6 +2784,8 @@ { "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, @@ -2488,6 +2805,8 @@ { "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, @@ -2507,6 +2826,8 @@ { "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, @@ -2526,6 +2847,8 @@ { "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 +2868,8 @@ { "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 +2889,8 @@ { "category": "DoubleHybrid", "name": "DOD-SCAN", + "name_latex": "DOD-SCAN", + "name_html": "DOD-SCAN", "path_safe_name": "DOD-SCAN", "use_libxc": false, "includes_disp": false, @@ -2583,6 +2910,8 @@ { "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 +2931,8 @@ { "category": "DoubleHybrid", "name": "B2PLYP", + "name_latex": "B2PLYP", + "name_html": "B2PLYP", "path_safe_name": "B2PLYP", "use_libxc": false, "includes_disp": false, @@ -2621,6 +2952,8 @@ { "category": "DoubleHybrid", "name": "B2PIPLYP", + "name_latex": "B2$\\pi$PLYP", + "name_html": "B2πPLYP", "path_safe_name": "B2PIPLYP", "use_libxc": false, "includes_disp": false, @@ -2640,6 +2973,8 @@ { "category": "DoubleHybrid", "name": "ROB2PLYP", + "name_latex": "ROB2PLYP", + "name_html": "ROB2PLYP", "path_safe_name": "ROB2PLYP", "use_libxc": false, "includes_disp": false, @@ -2659,6 +2994,8 @@ { "category": "DoubleHybrid", "name": "B2TPLYP", + "name_latex": "B2TPLYP", + "name_html": "B2TPLYP", "path_safe_name": "B2TPLYP", "use_libxc": false, "includes_disp": false, @@ -2678,6 +3015,8 @@ { "category": "DoubleHybrid", "name": "B2GPPLYP", + "name_latex": "B2GPPLYP", + "name_html": "B2GPPLYP", "path_safe_name": "B2GPPLYP", "use_libxc": false, "includes_disp": false, @@ -2697,6 +3036,8 @@ { "category": "DoubleHybrid", "name": "B2KPLYP", + "name_latex": "B2KPLYP", + "name_html": "B2KPLYP", "path_safe_name": "B2KPLYP", "use_libxc": false, "includes_disp": false, @@ -2716,6 +3057,8 @@ { "category": "DoubleHybrid", "name": "B2NCPLYP", + "name_latex": "B2NCPLYP", + "name_html": "B2NCPLYP", "path_safe_name": "B2NCPLYP", "use_libxc": false, "includes_disp": false, @@ -2735,6 +3078,8 @@ { "category": "DoubleHybrid", "name": "mPW2PLYP", + "name_latex": "mPW2PLYP", + "name_html": "mPW2PLYP", "path_safe_name": "mPW2PLYP", "use_libxc": false, "includes_disp": false, @@ -2754,6 +3099,8 @@ { "category": "DoubleHybrid", "name": "mPW2KPLYP", + "name_latex": "mPW2KPLYP", + "name_html": "mPW2KPLYP", "path_safe_name": "mPW2KPLYP", "use_libxc": false, "includes_disp": false, @@ -2773,6 +3120,8 @@ { "category": "DoubleHybrid", "name": "mPW2NCPLYP", + "name_latex": "mPW2NCPLYP", + "name_html": "mPW2NCPLYP", "path_safe_name": "mPW2NCPLYP", "use_libxc": false, "includes_disp": false, @@ -2792,6 +3141,8 @@ { "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 +3162,8 @@ { "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 +3183,8 @@ { "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 +3204,8 @@ { "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 +3225,8 @@ { "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 +3246,8 @@ { "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 +3267,8 @@ { "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 +3288,8 @@ { "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 +3311,8 @@ { "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 +3334,8 @@ { "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 +3357,8 @@ { "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 +3380,8 @@ { "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 +3403,8 @@ { "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 +3426,8 @@ { "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 +3449,8 @@ { "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 +3472,8 @@ { "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 +3495,8 @@ { "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 +3515,80 @@ } } +{ + "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 +3607,34 @@ } } +{ + "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, @@ -3174,9 +3653,57 @@ } } +{ + "category": "DoubleHybrid", + "name": "mPW2PLYP-D3(BJ)", + "name_latex": "mPW2PLYP-D3(BJ)", + "name_html": "mPW2PLYP-D3(BJ)", + "path_safe_name": "mPW2PLYP-D3BJ", + "use_libxc": false, + "includes_disp": false, + "available_in_adf": true, + "available_in_band": false, + "available_in_orca": false, + "name_no_disp": "mPW2PLYP", + "dispersion": "D3(BJ)", + "dispersion_name": "GRIMME3 BJDAMP", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 BJDAMP", + "DoubleHybrid": "mPW2PLYP" + } + } +} + +{ + "category": "DoubleHybrid", + "name": "mPW2KPLYP-D3(BJ)", + "name_latex": "mPW2KPLYP-D3(BJ)", + "name_html": "mPW2KPLYP-D3(BJ)", + "path_safe_name": "mPW2KPLYP-D3BJ", + "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", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 BJDAMP", + "DoubleHybrid": "mPW2KPLYP" + } + } +} + { "category": "DoubleHybrid", "name": "mPW2NCPLYP-D3(BJ)", + "name_latex": "mPW2NCPLYP-D3(BJ)", + "name_html": "mPW2NCPLYP-D3(BJ)", "path_safe_name": "mPW2NCPLYP-D3BJ", "use_libxc": false, "includes_disp": false, @@ -3195,9 +3722,34 @@ } } +{ + "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", + "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", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 BJDAMP", + "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", "use_libxc": false, "includes_disp": false, @@ -3219,6 +3771,8 @@ { "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 +3794,8 @@ { "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 +3817,8 @@ { "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 +3840,8 @@ { "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 +3860,34 @@ } } +{ + "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 +3909,8 @@ { "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 +3929,80 @@ } } +{ + "category": "DoubleHybrid", + "name": "mPW2PLYP-D4", + "name_latex": "mPW2PLYP-D4", + "name_html": "mPW2PLYP-D4", + "path_safe_name": "mPW2PLYP-D4", + "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", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME4", + "DoubleHybrid": "mPW2PLYP" + } + } +} + +{ + "category": "DoubleHybrid", + "name": "PBE0-DH-D4", + "name_latex": "PBE0-DH-D4", + "name_html": "PBE0-DH-D4", + "path_safe_name": "PBE0-DH-D4", + "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", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME4", + "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", + "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", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME4", + "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 +4022,8 @@ { "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 +4043,8 @@ { "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 +4064,8 @@ { "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 +4085,8 @@ { "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 +4106,8 @@ { "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 +4127,8 @@ { "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 +4148,8 @@ { "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 +4169,8 @@ { "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 +4190,8 @@ { "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 +4211,8 @@ { "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 +4232,8 @@ { "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 +4255,8 @@ { "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 +4278,8 @@ { "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 +4301,8 @@ { "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 +4322,8 @@ { "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 +4345,8 @@ { "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 +4368,8 @@ { "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 +4389,8 @@ { "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 +4410,8 @@ { "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 +4431,8 @@ { "category": "RangeSeparated", "name": "HSE03", + "name_latex": "HSE03", + "name_html": "HSE03", "path_safe_name": "HSE03", "use_libxc": true, "includes_disp": false, @@ -3754,6 +4452,8 @@ { "category": "RangeSeparated", "name": "HSE06", + "name_latex": "HSE06", + "name_html": "HSE06", "path_safe_name": "HSE06", "use_libxc": true, "includes_disp": false, @@ -3773,6 +4473,8 @@ { "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 +4494,8 @@ { "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 +4515,8 @@ { "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 +4536,8 @@ { "category": "RangeSeparated", "name": "M11", + "name_latex": "M11", + "name_html": "M11", "path_safe_name": "M11", "use_libxc": true, "includes_disp": false, @@ -3849,6 +4557,8 @@ { "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 +4578,8 @@ { "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 +4599,8 @@ { "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 +4620,8 @@ { "category": "RangeSeparated", "name": "WB97", + "name_latex": "$\\omega$B97", + "name_html": "ωB97", "path_safe_name": "WB97", "use_libxc": true, "includes_disp": false, @@ -3925,6 +4641,8 @@ { "category": "RangeSeparated", "name": "WB97X", + "name_latex": "$\\omega$B97X", + "name_html": "ωB97X", "path_safe_name": "WB97X", "use_libxc": true, "includes_disp": false, @@ -3944,6 +4662,8 @@ { "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 +4685,8 @@ { "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 +4708,8 @@ { "category": "MP2", "name": "MP2", + "name_latex": "MP2", + "name_html": "MP2", "path_safe_name": "MP2", "use_libxc": false, "includes_disp": false, @@ -4005,6 +4729,8 @@ { "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 +4751,8 @@ { "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 +4773,8 @@ { "category": "Model", "name": "SAOP", + "name_latex": "SAOP", + "name_html": "SAOP", "path_safe_name": "SAOP", "use_libxc": false, "includes_disp": false, From 34603cee74fd2e9d14b399739fce051e1b60958d Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 12:27:04 +0200 Subject: [PATCH 04/21] revDOD functionals have by default D3(BJ) correction --- src/tcutility/data/available_functionals.txt | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 24914c8d..82dc7200 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -136,11 +136,14 @@ 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 From 09f6c386a7099624026e9b1e759c72b9a0928abb Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 12:28:37 +0200 Subject: [PATCH 05/21] Added some functionals --- src/tcutility/data/available_functionals.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 82dc7200..8e3543e5 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -147,6 +147,8 @@ DoubleHybrid - rev-DOD-PBEP86-D4 !includesdisp - SOS1-PBE-QIDH - DOD-SCAN +- DOD-SCAN-D3(BJ) +- rev-DOD-SCAN-D3(BJ) - rev-DOD-SCAN-D4 !includesdisp - B2PLYP - B2PIPLYP From aa3d482a1d906127ba625a2390cd31db531e103a Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 12:28:58 +0200 Subject: [PATCH 06/21] Updated the functionals json --- src/tcutility/data/available_functionals.json | 121 +++++++++++++++++- 1 file changed, 118 insertions(+), 3 deletions(-) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index 350a599a..f3b25aa3 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -2746,7 +2746,7 @@ "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, @@ -2760,6 +2760,29 @@ } } +{ + "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", @@ -2788,7 +2811,7 @@ "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, @@ -2802,6 +2825,29 @@ } } +{ + "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", @@ -2830,7 +2876,7 @@ "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, @@ -2844,6 +2890,29 @@ } } +{ + "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", @@ -2907,6 +2976,52 @@ } } +{ + "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-D3(BJ)", + "name_latex": "rev-DOD-SCAN-D3(BJ)", + "name_html": "rev-DOD-SCAN-D3(BJ)", + "path_safe_name": "rev-DOD-SCAN-D3BJ", + "use_libxc": false, + "includes_disp": false, + "available_in_adf": true, + "available_in_band": false, + "available_in_orca": false, + "name_no_disp": "rev-DOD-SCAN", + "dispersion": "D3(BJ)", + "dispersion_name": "GRIMME3 BJDAMP", + "disp_params": {}, + "adf_settings": { + "XC": { + "Dispersion": "GRIMME3 BJDAMP", + "DoubleHybrid": "rev-DOD-SCAN" + } + } +} + { "category": "DoubleHybrid", "name": "rev-DOD-SCAN-D4", From c8fd89fac92c978e1838dae27dee89701aff78f5 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 13:37:54 +0200 Subject: [PATCH 07/21] Removed unused module --- src/tcutility/data/functionals.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/data/functionals.py b/src/tcutility/data/functionals.py index e11303eb..2dfb2c31 100644 --- a/src/tcutility/data/functionals.py +++ b/src/tcutility/data/functionals.py @@ -3,7 +3,7 @@ For example, it can be useful to obtain ''' import os -from tcutility import results, log, cache +from tcutility import results, cache j = os.path.join From 3b698840f235f447c5f0a42d4e5e4533724b719e Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:11:06 +0200 Subject: [PATCH 08/21] B97-D was did not have the libxc flag --- src/tcutility/data/available_functionals.txt | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 8e3543e5..7491ef89 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -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 From 9cbada5aaeccf66623c4d8e8f712b9c85c232563 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:11:15 +0200 Subject: [PATCH 09/21] Removed dependency on yutility --- examples/job/screen_functionals.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) 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() From 970913fa97730d10f637fac021923fd6ab8dd12f Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:21:49 +0200 Subject: [PATCH 10/21] Fixed issues with PBE0-DH dispersion --- src/tcutility/data/available_functionals.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 7491ef89..854a4f4f 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -189,7 +189,7 @@ DoubleHybrid - mPW2KPLYP-D3(BJ) - mPW2NCPLYP-D3(BJ) - DH-BLYP-D3(BJ) -- PBE0-DH-D3(BJ) +- 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) @@ -198,7 +198,7 @@ DoubleHybrid - B2PLYP-D4 - B2GPPLYP-D4 - mPW2PLYP-D4 -- PBE0-DH-D4 +- PBE0-DH-D4, 'GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862' - PBE0-2-D4 - DSD-BLYP - rev-DSD-BLYP @@ -235,8 +235,8 @@ 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 From 81393dae9ebd4dc7590084da5e4e45b3ee9c374e Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:21:53 +0200 Subject: [PATCH 11/21] Updated json --- src/tcutility/data/available_functionals.json | 58 ++++++++++++++++--- 1 file changed, 50 insertions(+), 8 deletions(-) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index f3b25aa3..0b3e0099 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -1292,7 +1292,7 @@ "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, @@ -1302,7 +1302,7 @@ "dispersion_name": "DEFAULT", "adf_settings": { "XC": { - "GGA": "B97-D" + "LibXC": "B97-D" } } } @@ -1314,7 +1314,7 @@ "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, @@ -1325,7 +1325,49 @@ "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" } } } @@ -3866,6 +3908,7 @@ "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, @@ -3874,10 +3917,9 @@ "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" } } @@ -4073,6 +4115,7 @@ "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, @@ -4081,10 +4124,9 @@ "name_no_disp": "PBE0-DH", "dispersion": "D4", "dispersion_name": "GRIMME4", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME4", + "Dispersion": "GRIMME4 s6=0.875 s8=0.9681 a1=0.4759 a2=5.0862", "DoubleHybrid": "PBE0-DH" } } From 36dff1246eaee06d80e1135400508074ffb09afc Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:41:36 +0200 Subject: [PATCH 12/21] Removed a functional that does not exist and added parameters for some functionals --- src/tcutility/data/available_functionals.txt | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 854a4f4f..f2b75e4f 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -150,7 +150,6 @@ DoubleHybrid - SOS1-PBE-QIDH - DOD-SCAN - DOD-SCAN-D3(BJ) -- rev-DOD-SCAN-D3(BJ) - rev-DOD-SCAN-D4 !includesdisp - B2PLYP - B2PIPLYP @@ -185,9 +184,9 @@ DoubleHybrid - B2GPPLYP-D3(BJ) - B2KPLYP-D3(BJ) - B2NCPLYP-D3(BJ) -- mPW2PLYP-D3(BJ) -- mPW2KPLYP-D3(BJ) -- mPW2NCPLYP-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) - PBE0-DH-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.880 PAR2=0.000 PAR3=0.165 PAR4=6.385' - PBE-QIDH-D3(BJ) From 0b68f0c583aed6cac45e1f4a1d3f8c06975af523 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:55:48 +0200 Subject: [PATCH 13/21] Added parameters for some functionals --- src/tcutility/data/available_functionals.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index f2b75e4f..abe02cb7 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -187,7 +187,7 @@ DoubleHybrid - 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) +- 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) @@ -196,7 +196,7 @@ DoubleHybrid - DS1-TPSS-D3(BJ) - B2PLYP-D4 - B2GPPLYP-D4 -- mPW2PLYP-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 - DSD-BLYP From 32c8f2618c9068f28f2c792a7cc22ae1c42efec0 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:57:05 +0200 Subject: [PATCH 14/21] Commenting out bugged functionals until scm fixes them --- src/tcutility/data/available_functionals.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index abe02cb7..9187c82b 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 @@ -115,7 +115,7 @@ Hybrid - OPBE0 - S12H - BMK !libxc -- BMK-D3, 'GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168' !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 From eddef29efb0cfe7af386bfc1bf604cddbd81bce3 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:57:15 +0200 Subject: [PATCH 15/21] We now skip commented lines starting with # --- src/tcutility/data/functionals.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/tcutility/data/functionals.py b/src/tcutility/data/functionals.py index 2dfb2c31..623ee164 100644 --- a/src/tcutility/data/functionals.py +++ b/src/tcutility/data/functionals.py @@ -169,6 +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('- '): From 8d8a77306b6ced324b99e3b9de8cf70a20dcf8a6 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 14:57:22 +0200 Subject: [PATCH 16/21] Updated the json file --- src/tcutility/data/available_functionals.json | 113 ++++-------------- 1 file changed, 22 insertions(+), 91 deletions(-) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index 0b3e0099..6c049d23 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -1047,29 +1047,6 @@ } } -{ - "category": "GGA", - "name": "OPBE-D3", - "name_latex": "OPBE-D3", - "name_html": "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)", @@ -2366,29 +2343,6 @@ } } -{ - "category": "Hybrid", - "name": "BMK-D3", - "name_latex": "BMK-D3", - "name_html": "BMK-D3", - "path_safe_name": "BMK-D3", - "disp_params": "GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168", - "use_libxc": true, - "includes_disp": false, - "available_in_adf": true, - "available_in_band": false, - "available_in_orca": false, - "name_no_disp": "BMK", - "dispersion": "D3", - "dispersion_name": "GRIMME3", - "adf_settings": { - "XC": { - "Dispersion": "GRIMME3 PAR1=1.0000 PAR2=1.931 PAR3=2.168", - "LibXC": "HYB_MGGA_X_BMK GGA_C_BMK" - } - } -} - { "category": "Hybrid", "name": "BMK-D3(BJ)", @@ -3041,29 +2995,6 @@ } } -{ - "category": "DoubleHybrid", - "name": "rev-DOD-SCAN-D3(BJ)", - "name_latex": "rev-DOD-SCAN-D3(BJ)", - "name_html": "rev-DOD-SCAN-D3(BJ)", - "path_safe_name": "rev-DOD-SCAN-D3BJ", - "use_libxc": false, - "includes_disp": false, - "available_in_adf": true, - "available_in_band": false, - "available_in_orca": false, - "name_no_disp": "rev-DOD-SCAN", - "dispersion": "D3(BJ)", - "dispersion_name": "GRIMME3 BJDAMP", - "disp_params": {}, - "adf_settings": { - "XC": { - "Dispersion": "GRIMME3 BJDAMP", - "DoubleHybrid": "rev-DOD-SCAN" - } - } -} - { "category": "DoubleHybrid", "name": "rev-DOD-SCAN-D4", @@ -3816,6 +3747,7 @@ "name_latex": "mPW2PLYP-D3(BJ)", "name_html": "mPW2PLYP-D3(BJ)", "path_safe_name": "mPW2PLYP-D3BJ", + "disp_params": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", "use_libxc": false, "includes_disp": false, "available_in_adf": true, @@ -3824,10 +3756,9 @@ "name_no_disp": "mPW2PLYP", "dispersion": "D3(BJ)", "dispersion_name": "GRIMME3 BJDAMP", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME3 BJDAMP", + "Dispersion": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", "DoubleHybrid": "mPW2PLYP" } } @@ -3835,46 +3766,46 @@ { "category": "DoubleHybrid", - "name": "mPW2KPLYP-D3(BJ)", - "name_latex": "mPW2KPLYP-D3(BJ)", - "name_html": "mPW2KPLYP-D3(BJ)", - "path_safe_name": "mPW2KPLYP-D3BJ", + "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, "available_in_band": false, "available_in_orca": false, - "name_no_disp": "mPW2KPLYP", + "name_no_disp": "mPW2NCPLYP", "dispersion": "D3(BJ)", "dispersion_name": "GRIMME3 BJDAMP", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME3 BJDAMP", - "DoubleHybrid": "mPW2KPLYP" + "Dispersion": "GRIMME3 BJDAMP PAR1=0.385 PAR2=-0.493 PAR3=0.0 PAR4=9.529", + "DoubleHybrid": "mPW2NCPLYP" } } } { "category": "DoubleHybrid", - "name": "mPW2NCPLYP-D3(BJ)", - "name_latex": "mPW2NCPLYP-D3(BJ)", - "name_html": "mPW2NCPLYP-D3(BJ)", - "path_safe_name": "mPW2NCPLYP-D3BJ", + "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": "mPW2NCPLYP", + "name_no_disp": "mPW2KPLYP", "dispersion": "D3(BJ)", "dispersion_name": "GRIMME3 BJDAMP", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME3 BJDAMP", - "DoubleHybrid": "mPW2NCPLYP" + "Dispersion": "GRIMME3 BJDAMP PAR1=0.490 PAR2=0.306 PAR3=0.915 PAR4=5.057", + "DoubleHybrid": "mPW2KPLYP" } } } @@ -3885,6 +3816,7 @@ "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, @@ -3893,10 +3825,9 @@ "name_no_disp": "DH-BLYP", "dispersion": "D3(BJ)", "dispersion_name": "GRIMME3 BJDAMP", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME3 BJDAMP", + "Dispersion": "GRIMME3 BJDAMP PAR1=0.488 PAR2=0.306 PAR3=0.915 PAR4=5.057", "DoubleHybrid": "DH-BLYP" } } @@ -4092,6 +4023,7 @@ "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, @@ -4100,10 +4032,9 @@ "name_no_disp": "mPW2PLYP", "dispersion": "D4", "dispersion_name": "GRIMME4", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME4", + "Dispersion": "GRIMME4 s6=0.750 s8=0.4579 a1=0.43 a2=5.0765", "DoubleHybrid": "mPW2PLYP" } } From 194c840c4a9a3c3b3d966634e60fbae3bdc484c8 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:07:31 +0200 Subject: [PATCH 17/21] BMK-D3(BJ) might not work properly --- src/tcutility/data/available_functionals.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 9187c82b..8b146c40 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -116,7 +116,7 @@ Hybrid - 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(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 From 0d9b3fb3d7ad77c4d38d4208bdabdb10b103ccdc Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:07:51 +0200 Subject: [PATCH 18/21] Updated the json file --- src/tcutility/data/available_functionals.json | 23 ------------------- 1 file changed, 23 deletions(-) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index 6c049d23..2162c00c 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -2343,29 +2343,6 @@ } } -{ - "category": "Hybrid", - "name": "BMK-D3(BJ)", - "name_latex": "BMK-D3(BJ)", - "name_html": "BMK-D3(BJ)", - "path_safe_name": "BMK-D3BJ", - "disp_params": "GRIMME3 BJDAMP PAR1=1.0000 PAR2=0.1940 PAR3=2.0860 PAR4=5.9197", - "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", - "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" - } - } -} - { "category": "Hybrid", "name": "B1B95", From 03bb4cd32e2b21d38b5e8fc784ef47f61d412d2c Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:19:15 +0200 Subject: [PATCH 19/21] Removed a bugged functional --- src/tcutility/data/available_functionals.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 8b146c40..77a0ace3 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -184,7 +184,7 @@ DoubleHybrid - B2GPPLYP-D3(BJ) - B2KPLYP-D3(BJ) - B2NCPLYP-D3(BJ) -- mPW2PLYP-D3(BJ), 'GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057' +# - 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' From 84e4086bbe8f9ed379e17125b9f5302353683ebb Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:19:24 +0200 Subject: [PATCH 20/21] Added parameters for PBE0-2-D4 --- src/tcutility/data/available_functionals.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tcutility/data/available_functionals.txt b/src/tcutility/data/available_functionals.txt index 77a0ace3..8f8d1aec 100644 --- a/src/tcutility/data/available_functionals.txt +++ b/src/tcutility/data/available_functionals.txt @@ -198,7 +198,7 @@ DoubleHybrid - 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 +- 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 From 79cb3bf0df01c77dd062a6bfdd26faa043877503 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 29 Apr 2024 15:19:30 +0200 Subject: [PATCH 21/21] Updated the json --- src/tcutility/data/available_functionals.json | 27 ++----------------- 1 file changed, 2 insertions(+), 25 deletions(-) diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index 2162c00c..0acb8379 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -3718,29 +3718,6 @@ } } -{ - "category": "DoubleHybrid", - "name": "mPW2PLYP-D3(BJ)", - "name_latex": "mPW2PLYP-D3(BJ)", - "name_html": "mPW2PLYP-D3(BJ)", - "path_safe_name": "mPW2PLYP-D3BJ", - "disp_params": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", - "use_libxc": false, - "includes_disp": false, - "available_in_adf": true, - "available_in_band": false, - "available_in_orca": false, - "name_no_disp": "mPW2PLYP", - "dispersion": "D3(BJ)", - "dispersion_name": "GRIMME3 BJDAMP", - "adf_settings": { - "XC": { - "Dispersion": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", - "DoubleHybrid": "mPW2PLYP" - } - } -} - { "category": "DoubleHybrid", "name": "mPW2NCPLYP-D3(BJ)", @@ -4046,6 +4023,7 @@ "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, @@ -4054,10 +4032,9 @@ "name_no_disp": "PBE0-2", "dispersion": "D4", "dispersion_name": "GRIMME4", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME4", + "Dispersion": "GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858", "DoubleHybrid": "PBE0-2" } }