From 496267f6047b8f45cc75602fd8c25e78957fa7ef Mon Sep 17 00:00:00 2001 From: Nikhil Shenoy Date: Tue, 2 Apr 2024 22:42:39 +0000 Subject: [PATCH] fixed pre-commits --- openqdc/methods/atom_energies.txt | 98 ++-- openqdc/methods/enums.py | 891 +++++++++++++++--------------- 2 files changed, 497 insertions(+), 492 deletions(-) diff --git a/openqdc/methods/atom_energies.txt b/openqdc/methods/atom_energies.txt index 8d5cafd..c464228 100644 --- a/openqdc/methods/atom_energies.txt +++ b/openqdc/methods/atom_energies.txt @@ -914,8 +914,8 @@ ("Ca", 2): -676.8667395990246, ("Br", -1): -2573.824201570383, ("Br", 0): -2573.705283744811, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "wb97x-d3/def2-tzvp" : { @@ -1040,8 +1040,8 @@ ("Ca", 2): -676.8704088358037, ("Br", -1): -2573.8502718776604, ("Br", 0): -2573.733913792756, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "WB97X/6-31g*" : { @@ -1082,8 +1082,8 @@ ("Ca", 2): -676.8704088358036, ("Br", -1): -2573.8502718776604, ("Br", 0): -2573.7339137927547, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "ccsd/aug-cc-pVDZ" : { @@ -1120,12 +1120,12 @@ ("Cl", -1): -459.7398865093852, ("Cl", 0): -459.6156482951034, ("Cl", 2): -458.1975299396907, - ("K", 1): None, - ("Ca", 2): None, + ("K", 1): None, + ("Ca", 2): None, ("Br", -1): -2572.6265539931533, ("Br", 0): -2572.5063313966352, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "ccsd(t)/aug-cc-pVDZ" : { @@ -1160,12 +1160,12 @@ ("S", 1): -397.2555638941634, ("Cl", -1): -459.74421517568555, ("Cl", 0): -459.6181191157645, - ("K", 1): None, - ("Ca", 2): None, + ("K", 1): None, + ("Ca", 2): None, ("Br", -1): -2572.630606833861, ("Br", 0): -2572.508930744571, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "mp2/aug-cc-pVDZ" : { @@ -1202,12 +1202,12 @@ ("Cl", -1): -459.7293671162834, ("Cl", 0): -459.5986332871817, ("Cl", 2): -458.16109262813154, - ("K", 1): None, - ("Ca", 2): None, + ("K", 1): None, + ("Ca", 2): None, ("Br", -1): -2571.9455214335435, ("Br", 0): -2571.8203622687925, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "mp2/def2-TZVP" : { @@ -1452,12 +1452,12 @@ ("S", 1): -397.1659426092399, ("Cl", -1): -459.69470422539786, ("Cl", 0): -459.60398876941906, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.2271898047749, ("Br", -1): -2572.584907858833, ("Br", 0): -2572.4941153123455, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "ccsd(t)/cc-pVTZ" : { @@ -1494,12 +1494,12 @@ ("Cl", -1): -459.8163494320064, ("Cl", 0): -459.70310084056786, ("Cl", 2): -458.277524056067, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.3176100772968, ("Br", -1): -2572.8167538662433, ("Br", 0): -2572.702100151291, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "ccsd/cc-pVDZ" : { @@ -1536,12 +1536,12 @@ ("Cl", -1): -459.6933866998589, ("Cl", 0): -459.60268687745884, ("Cl", 2): -458.1932998145885, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.2265307613668, ("Br", -1): -2572.5834492880094, ("Br", 0): -2572.492623348252, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "ccsd/cc-pVTZ" : { @@ -1578,12 +1578,12 @@ ("Cl", -1): -459.80856103622415, ("Cl", 0): -459.69693046874454, ("Cl", 2): -458.26687876975234, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.3160445414744, ("Br", -1): -2572.8073946290465, ("Br", 0): -2572.694327605488, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "hf/cc-pVDZ" : { @@ -1620,12 +1620,12 @@ ("Cl", -1): -459.54222556583767, ("Cl", 0): -459.4711432886898, ("Cl", 2): -458.07541032143655, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.1457625057777, ("Br", -1): -2571.766685524917, ("Br", 0): -2571.6943737649776, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "hf/cc-pVTZ" : { @@ -1662,12 +1662,12 @@ ("Cl", -1): -459.5646668064105, ("Cl", 0): -459.4854291853036, ("Cl", 2): -458.09232019709674, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.1540716436532, ("Br", -1): -2572.528468875192, ("Br", 0): -2572.445069318686, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "mp2/cc-pVDZ" : { @@ -1704,12 +1704,12 @@ ("Cl", -1): -459.68240407270594, ("Cl", 0): -459.5865928328137, ("Cl", 2): -458.1568260632668, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.2188060975801, ("Br", -1): -2571.903217203978, ("Br", 0): -2571.8074873037867, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "mp2/cc-pVQZ" : { @@ -1746,12 +1746,12 @@ ("Cl", -1): -459.85575358503627, ("Cl", 0): -459.725756402736, ("Cl", 2): -458.27234841921444, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.353471955094, ("Br", -1): -2572.9216392833405, ("Br", 0): -2572.79376070567, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "pbe/def2-tzvp" : { @@ -1830,12 +1830,12 @@ ("Cl", -1): -459.57282279413744, ("Cl", 0): -459.4890928627921, ("Cl", 2): -458.0963453990511, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.1542980250254, ("Br", -1): -2572.5345236382864, ("Br", 0): -2572.448003418184, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "mp2/cc-pVTZ" : { @@ -1872,12 +1872,12 @@ ("Cl", -1): -459.79402765207186, ("Cl", 0): -459.67567575694216, ("Cl", 2): -458.22960655909685, - ("K", 1): None, + ("K", 1): None, ("Ca", 2): -676.3023664599882, ("Br", -1): -2572.801814668155, ("Br", 0): -2572.6834739695705, - ("I", -1): None, - ("I", 0): None, + ("I", -1): None, + ("I", 0): None, }, "pbe0/def2-tzvp" : { @@ -12724,5 +12724,3 @@ ("O", 4): -0.10259203403249612, }, } - - diff --git a/openqdc/methods/enums.py b/openqdc/methods/enums.py index 3d0d1be..18d7c71 100644 --- a/openqdc/methods/enums.py +++ b/openqdc/methods/enums.py @@ -1,178 +1,180 @@ -from loguru import logger from enum import Enum, StrEnum + +from loguru import logger + from openqdc.methods.atom_energies import atom_energy_collection, to_e_matrix class QmType(StrEnum): - FF = "Force Field" - SE = "Semi Empirical" + FF = "Force Field" + SE = "Semi Empirical" DFT = "Density Functional Theory" - HF = "Hartree Fork" - CC = "Couple Cluster" + HF = "Hartree Fork" + CC = "Couple Cluster" MP2 = "Moller Plesset" -class InterEnergyType(StrEnum): # InteractionEnergyType - ES = "electrostatic", - EX = "exchange", - EX_S2 = "exchange S^2", - IND = "induction", - TOTAL = "total", - EX_IND = "exchange-induction", - DISP = "dispersion", - EX_DISP_OS = "exchange dispersion opposite-spin", - EX_DISP_SS = "exchange dispersion same-spin", - DELTA_HF = "Delta HF vs SAPT0" +class InterEnergyType(StrEnum): # InteractionEnergyType + ES = ("electrostatic",) + EX = ("exchange",) + EX_S2 = ("exchange S^2",) + IND = ("induction",) + TOTAL = ("total",) + EX_IND = ("exchange-induction",) + DISP = ("dispersion",) + EX_DISP_OS = ("exchange dispersion opposite-spin",) + EX_DISP_SS = ("exchange dispersion same-spin",) + DELTA_HF = "Delta HF vs SAPT0" -class BasisSet(StrEnum): - NN = 'nn' - SZ = 'sz' - DZP = 'dzp' - TZP = 'tzp' - CBS = 'cbs' - HA_DZ = 'haDZ' - HA_TZ = 'haTZ' - CBS_ADZ = 'cbs(adz)' - GSTAR = '6-31g*' - CC_PVDZ = 'cc-pvdz' - CC_PVTZ = 'cc-pvtz' - CC_PVQZ = 'cc-pvqz' - DEF2_SVP = 'def2-svp' - DEF2_DZVP = 'def2-dzvp' - DEF2_TZVP = 'def2-tzvp' - DEF2_TZVPPD = 'def2-tzvppd' - JUN_CC_PVDZ = 'jun-cc-pvdz' - AUG_CC_PWCVXZ = 'aug-cc-pwcvxz' - JUN_CC_PVDDZ = 'jun-cc-pV(D+d)Z' - AUG_CC_PVDDZ = 'aug-cc-pV(D+d)Z' - NONE = '' +class BasisSet(StrEnum): + NN = "nn" + SZ = "sz" + DZP = "dzp" + TZP = "tzp" + CBS = "cbs" + HA_DZ = "haDZ" + HA_TZ = "haTZ" + CBS_ADZ = "cbs(adz)" + GSTAR = "6-31g*" + CC_PVDZ = "cc-pvdz" + CC_PVTZ = "cc-pvtz" + CC_PVQZ = "cc-pvqz" + DEF2_SVP = "def2-svp" + DEF2_DZVP = "def2-dzvp" + DEF2_TZVP = "def2-tzvp" + DEF2_TZVPPD = "def2-tzvppd" + JUN_CC_PVDZ = "jun-cc-pvdz" + AUG_CC_PWCVXZ = "aug-cc-pwcvxz" + JUN_CC_PVDDZ = "jun-cc-pV(D+d)Z" + AUG_CC_PVDDZ = "aug-cc-pV(D+d)Z" + NONE = "" class CORRECTION(StrEnum): - D = "d" # Grimme’s -D2 Dispersion Correction - D1 = "d1" # Grimme’s -D1 Dispersion Correction - D3 = "d3" # Grimme’s -D3 (zero-damping) Dispersion Correction - D3BJ = "d3(bj)" # Grimme’s -D3 (BJ-damping) Dispersion Correction - D3M = "d3m" # Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction - D3MBJ = "d3m(bj)" # Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction - D4 = "d4" # Grimmes -D4 correction (we don t have any so feel free to not add this one) - GCP = "gcp" # Geometrical Counter-Poise Correction - CP = "cp" # Counter-Poise Correction - VWN = "vwn" # - VWN5 = "vwn5" # - NONE = "" + D = "d" # Grimme’s -D2 Dispersion Correction + D1 = "d1" # Grimme’s -D1 Dispersion Correction + D3 = "d3" # Grimme’s -D3 (zero-damping) Dispersion Correction + D3BJ = "d3(bj)" # Grimme’s -D3 (BJ-damping) Dispersion Correction + D3M = "d3m" # Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction + D3MBJ = "d3m(bj)" # Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction + D4 = "d4" # Grimmes -D4 correction (we don t have any so feel free to not add this one) + GCP = "gcp" # Geometrical Counter-Poise Correction + CP = "cp" # Counter-Poise Correction + VWN = "vwn" # + VWN5 = "vwn5" # + NONE = "" class Functional(Enum): - B1LYP_VWN5 = "b1lyp", CORRECTION.VWN5 - B1PW91_VWN5 = "b1pw91", CORRECTION.VWN5 - B3LYP = "b3lyp" - B3LYP_VWN5 = "b3lyp", CORRECTION.VWN5 - B3LYP_S_VWN5 = "b3lyp*", CORRECTION.VWN5 - B3LYPD = "b3lyp", CORRECTION.D - B3LYP_D3_BJ = "b3lyp", CORRECTION.D3BJ - B97 = "b97" - B97_1 = "b97-1" - B97_2 = "b97-2" - B97_D = "b97", CORRECTION.D - BECKE00 = "becke00" - BECKE00_X_ONLY = "becke00-x-only" - BECKE00X_XC = "becke00x(xc)" - BECKE88X_BR89C = "becke88x+br89c" - BHANDH = "bhandh" - BHANDHLYP = "bhandhlyp" - BLAP3 = "blap3" - BLYP = "blyp" - BLYPD = "blyp", CORRECTION.D - BMTAU1 = "bmtau1" - BOP = "bop" - BP = "bp" - BP86_D = "bp86", CORRECTION.D - CCSD = "ccsd" - CCSDT = "ccsd(t)" - DCCSDT = "dccsd(t)" - DFT3B = "dft3b" - DLPNO_CCSDT = "dlpno-ccsd(t)" - DLPNO_CCSDT0 = "dlpno-ccsd(t0)" - DSD_BLYP_D3_BJ = "dsd-blyp", CORRECTION.D3BJ - FIXED = "fixed" # TODO: remove after cleaning the L7 dataset - FN_DMC = "fn-dmc" - FT97 = "ft97" - GFN1_XTB = "gfn1_xtb" - GFN2_XTB = "gfn2_xtb" - HCTH = "hcth" - HCTH_120 = "hcth-120" - HCTH_147 = "hcth-147" - HCTH_407 = "hcth-407" - HCTH_93 = "hcth-93" - HF = "hf" - KCIS_MODIFIED = "kcis-modified" - KCIS_ORIGINAL = "kcis-original" - KMLYP_VWN5 = "kmlyp", CORRECTION.VWN5 - KT1 = "kt1" - KT2 = "kt2" - LDA_VWN = "lda", CORRECTION.VWN - LNO_CCSDT = "lno-ccsd(t)" - M05 = "m05" - M05_2X = "m05-2x" - M06 = "m06" - M06_2X = "m06-2x" - M06_L = "m06-l" - MP2 = "MP2" - MP2_5 = "MP2.5" - MP2C = "MP2C" - MPBE = "mpbe" - MPBE0KCIS = "mpbe0kcis" - MPBE1KCIS = "mpbe1kcis" - MPBEKCIS = "mpbekcis" - MPW = "mpw" - MPW1K = "mpw1k" - MPW1PW = "mpw1pw" - MVS = "mvs" - MVSX = "mvsx" - O3LYP_VWN5 = "o3lyp", CORRECTION.VWN5 - OLAP3 = "olap3" - OLYP = "olyp" - OPBE = "opbe" - OPBE0 = "opbe0" - OPERDEW = "operdew" - PBE = "pbe" - PBE_D = "pbe", CORRECTION.D - PBE_D3_BJ = "pbe", CORRECTION.D3BJ - PBE0 = "pbe0" - PBESOL = "pbesol" - PKZB = "pkzb" - PKZBX_KCISCOR = "pkzbx-kciscor" - PM6 = "pm6" - PW91 = "pw91" - QCISDT = "qcisd(t)" - REVPBE = "revpbe" - REVPBE_D3_BJ = "revpbe", CORRECTION.D3BJ - REVTPSS = "revtpss" - RGE2 = "rge2" - RPBE = "rpbe" - SAPT0 = "sapt0" - SSB_D = "ssb", CORRECTION.D - SVWN = "svwn" - TMGGA = "t-mgga" - TAU_HCTH = "tau-hcth" + B1LYP_VWN5 = "b1lyp", CORRECTION.VWN5 + B1PW91_VWN5 = "b1pw91", CORRECTION.VWN5 + B3LYP = "b3lyp" + B3LYP_VWN5 = "b3lyp", CORRECTION.VWN5 + B3LYP_S_VWN5 = "b3lyp*", CORRECTION.VWN5 + B3LYPD = "b3lyp", CORRECTION.D + B3LYP_D3_BJ = "b3lyp", CORRECTION.D3BJ + B97 = "b97" + B97_1 = "b97-1" + B97_2 = "b97-2" + B97_D = "b97", CORRECTION.D + BECKE00 = "becke00" + BECKE00_X_ONLY = "becke00-x-only" + BECKE00X_XC = "becke00x(xc)" + BECKE88X_BR89C = "becke88x+br89c" + BHANDH = "bhandh" + BHANDHLYP = "bhandhlyp" + BLAP3 = "blap3" + BLYP = "blyp" + BLYPD = "blyp", CORRECTION.D + BMTAU1 = "bmtau1" + BOP = "bop" + BP = "bp" + BP86_D = "bp86", CORRECTION.D + CCSD = "ccsd" + CCSDT = "ccsd(t)" + DCCSDT = "dccsd(t)" + DFT3B = "dft3b" + DLPNO_CCSDT = "dlpno-ccsd(t)" + DLPNO_CCSDT0 = "dlpno-ccsd(t0)" + DSD_BLYP_D3_BJ = "dsd-blyp", CORRECTION.D3BJ + FIXED = "fixed" # TODO: remove after cleaning the L7 dataset + FN_DMC = "fn-dmc" + FT97 = "ft97" + GFN1_XTB = "gfn1_xtb" + GFN2_XTB = "gfn2_xtb" + HCTH = "hcth" + HCTH_120 = "hcth-120" + HCTH_147 = "hcth-147" + HCTH_407 = "hcth-407" + HCTH_93 = "hcth-93" + HF = "hf" + KCIS_MODIFIED = "kcis-modified" + KCIS_ORIGINAL = "kcis-original" + KMLYP_VWN5 = "kmlyp", CORRECTION.VWN5 + KT1 = "kt1" + KT2 = "kt2" + LDA_VWN = "lda", CORRECTION.VWN + LNO_CCSDT = "lno-ccsd(t)" + M05 = "m05" + M05_2X = "m05-2x" + M06 = "m06" + M06_2X = "m06-2x" + M06_L = "m06-l" + MP2 = "MP2" + MP2_5 = "MP2.5" + MP2C = "MP2C" + MPBE = "mpbe" + MPBE0KCIS = "mpbe0kcis" + MPBE1KCIS = "mpbe1kcis" + MPBEKCIS = "mpbekcis" + MPW = "mpw" + MPW1K = "mpw1k" + MPW1PW = "mpw1pw" + MVS = "mvs" + MVSX = "mvsx" + O3LYP_VWN5 = "o3lyp", CORRECTION.VWN5 + OLAP3 = "olap3" + OLYP = "olyp" + OPBE = "opbe" + OPBE0 = "opbe0" + OPERDEW = "operdew" + PBE = "pbe" + PBE_D = "pbe", CORRECTION.D + PBE_D3_BJ = "pbe", CORRECTION.D3BJ + PBE0 = "pbe0" + PBESOL = "pbesol" + PKZB = "pkzb" + PKZBX_KCISCOR = "pkzbx-kciscor" + PM6 = "pm6" + PW91 = "pw91" + QCISDT = "qcisd(t)" + REVPBE = "revpbe" + REVPBE_D3_BJ = "revpbe", CORRECTION.D3BJ + REVTPSS = "revtpss" + RGE2 = "rge2" + RPBE = "rpbe" + SAPT0 = "sapt0" + SSB_D = "ssb", CORRECTION.D + SVWN = "svwn" + TMGGA = "t-mgga" + TAU_HCTH = "tau-hcth" TAU_HCTH_HYBRID = "tau-hcth-hybrid" - TPSS = "tpss" - TPSSD = "tpss", CORRECTION.D - TPSSH = "tpssh" - TTM2_1_F = "ttm2.1-f" - VS98 = "vs98" - VS98_X_XC = "vs98-x(xc)" - VS98_X_ONLY = "vs98-x-only" - WB97M_D3BJ = "wb97m", CORRECTION.D3BJ - WB97X = "wb97x" - WB97X_D = "wb97x", CORRECTION.D - WB97X_D3 = "wb97x", CORRECTION.D3 - X3LYP_VWN5 = "x3lyp", CORRECTION.VWN5 - XLYP = "xlyp" + TPSS = "tpss" + TPSSD = "tpss", CORRECTION.D + TPSSH = "tpssh" + TTM2_1_F = "ttm2.1-f" + VS98 = "vs98" + VS98_X_XC = "vs98-x(xc)" + VS98_X_ONLY = "vs98-x-only" + WB97M_D3BJ = "wb97m", CORRECTION.D3BJ + WB97X = "wb97x" + WB97X_D = "wb97x", CORRECTION.D + WB97X_D3 = "wb97x", CORRECTION.D3 + X3LYP_VWN5 = "x3lyp", CORRECTION.VWN5 + XLYP = "xlyp" - def __init__(self, functional: str, correction: BasisSet=CORRECTION.NONE): + def __init__(self, functional: str, correction: BasisSet = CORRECTION.NONE): self.functional = functional self.correction = correction @@ -182,7 +184,7 @@ def __str__(self): else: s = str(self.functional) return s - + class QmMethod(Enum): def __init__(self, functional: Functional, basis_set: BasisSet, cost: float = 0): @@ -196,315 +198,320 @@ def __str__(self): else: s = str(self.functional) return s - + @property def atom_energies_matrix(self): - """ Get the atomization energy matrix""" + """Get the atomization energy matrix""" energies = self.atom_energies_dict mat = to_e_matrix(energies) - + return mat - + @property def atom_energies_dict(self): - """ Get the atomization energy dictionary""" + """Get the atomization energy dictionary""" raise NotImplementedError() -class PotentialMethod(QmMethod): #SPLIT FOR INTERACTIO ENERGIES AND FIX MD17 - B1LYP_VWN5_DZP = Functional.B1LYP_VWN5, BasisSet.DZP - B1LYP_VWN5_SZ = Functional.B1LYP_VWN5, BasisSet.SZ - B1LYP_VWN5_TZP = Functional.B1LYP_VWN5, BasisSet.TZP - B1PW91_VWN5_DZP = Functional.B1PW91_VWN5, BasisSet.DZP - B1PW91_VWN5_SZ = Functional.B1PW91_VWN5, BasisSet.SZ - B1PW91_VWN5_TZP = Functional.B1PW91_VWN5, BasisSet.TZP - B3LYP_VWN5_DZP = Functional.B3LYP_VWN5, BasisSet.DZP - B3LYP_VWN5_SZ = Functional.B3LYP_VWN5, BasisSet.SZ - B3LYP_VWN5_TZP = Functional.B3LYP_VWN5, BasisSet.TZP - B3LYP_S_VWN5_DZP = Functional.B3LYP_S_VWN5, BasisSet.DZP - B3LYP_S_VWN5_SZ = Functional.B3LYP_S_VWN5, BasisSet.SZ - B3LYP_S_VWN5_TZP = Functional.B3LYP_S_VWN5, BasisSet.TZP - B3LYP_D_DZP = Functional.B3LYPD, BasisSet.DZP - B3LYP_D_SZ = Functional.B3LYPD, BasisSet.SZ - B3LYP_D_TZP = Functional.B3LYPD, BasisSet.TZP - B3LYP_D3_BJ_DEF2_TZVP = Functional.B3LYP_D3_BJ, BasisSet.DEF2_TZVP - B3LYP_6_31G_D = Functional.B3LYP, BasisSet.GSTAR - B3LYP_DEF2_TZVP = Functional.B3LYP, BasisSet.DEF2_TZVP - B97_1_DZP = Functional.B97_1, BasisSet.DZP - B97_1_SZ = Functional.B97_1, BasisSet.SZ - B97_1_TZP = Functional.B97_1, BasisSet.TZP - B97_2_DZP = Functional.B97_2, BasisSet.DZP - B97_2_SZ = Functional.B97_2, BasisSet.SZ - B97_2_TZP = Functional.B97_2, BasisSet.TZP - B97_D_DZP = Functional.B97_D, BasisSet.DZP - B97_D_SZ = Functional.B97_D, BasisSet.SZ - B97_D_TZP = Functional.B97_D, BasisSet.TZP - B97_DZP = Functional.B97, BasisSet.DZP - B97_SZ = Functional.B97, BasisSet.SZ - B97_TZP = Functional.B97, BasisSet.TZP - BECKE00_X_ONLY_DZP = Functional.BECKE00_X_ONLY, BasisSet.DZP - BECKE00_X_ONLY_SZ = Functional.BECKE00_X_ONLY, BasisSet.SZ - BECKE00_X_ONLY_TZP = Functional.BECKE00_X_ONLY, BasisSet.TZP - BECKE00_DZP = Functional.BECKE00, BasisSet.DZP - BECKE00_SZ = Functional.BECKE00, BasisSet.SZ - BECKE00_TZP = Functional.BECKE00, BasisSet.TZP - BECKE00X_XC_DZP = Functional.BECKE00X_XC, BasisSet.DZP - BECKE00X_XC_SZ = Functional.BECKE00X_XC, BasisSet.SZ - BECKE00X_XC_TZP = Functional.BECKE00X_XC, BasisSet.TZP - BECKE88X_BR89C_DZP = Functional.BECKE88X_BR89C, BasisSet.DZP - BECKE88X_BR89C_SZ = Functional.BECKE88X_BR89C, BasisSet.SZ - BECKE88X_BR89C_TZP = Functional.BECKE88X_BR89C, BasisSet.TZP - BHANDH_DZP = Functional.BHANDH, BasisSet.DZP - BHANDH_SZ = Functional.BHANDH, BasisSet.SZ - BHANDH_TZP = Functional.BHANDH, BasisSet.TZP - BHANDHLYP_DZP = Functional.BHANDHLYP, BasisSet.DZP - BHANDHLYP_SZ = Functional.BHANDHLYP, BasisSet.SZ - BHANDHLYP_TZP = Functional.BHANDHLYP, BasisSet.TZP - BLAP3_DZP = Functional.BLAP3, BasisSet.DZP - BLAP3_SZ = Functional.BLAP3, BasisSet.SZ - BLAP3_TZP = Functional.BLAP3, BasisSet.TZP - BLYP_D_DZP = Functional.BLYPD, BasisSet.DZP - BLYP_D_SZ = Functional.BLYPD, BasisSet.SZ - BLYP_D_TZP = Functional.BLYPD, BasisSet.TZP - BLYP_DZP = Functional.BLYP, BasisSet.DZP - BLYP_SZ = Functional.BLYP, BasisSet.SZ - BLYP_TZP = Functional.BLYP, BasisSet.TZP - BMTAU1_DZP = Functional.BMTAU1, BasisSet.DZP - BMTAU1_SZ = Functional.BMTAU1, BasisSet.SZ - BMTAU1_TZP = Functional.BMTAU1, BasisSet.TZP - BOP_DZP = Functional.BOP, BasisSet.DZP - BOP_SZ = Functional.BOP, BasisSet.SZ - BOP_TZP = Functional.BOP, BasisSet.TZP - BP_DZP = Functional.BP, BasisSet.DZP - BP_SZ = Functional.BP, BasisSet.SZ - BP_TZP = Functional.BP, BasisSet.TZP - BP86_D_DZP = Functional.BP86_D, BasisSet.DZP - BP86_D_SZ = Functional.BP86_D, BasisSet.SZ - BP86_D_TZP = Functional.BP86_D, BasisSet.TZP - CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ - CCSD_CC_PVDZ = Functional.CCSD, BasisSet.CC_PVDZ - DFT3B = Functional.DFT3B, BasisSet.NONE - DSD_BLYP_D3_BJ_DEF2_TZVP = Functional.DSD_BLYP_D3_BJ, BasisSet.DEF2_TZVP - FT97_DZP = Functional.FT97, BasisSet.DZP - FT97_SZ = Functional.FT97, BasisSet.SZ - FT97_TZP = Functional.FT97, BasisSet.TZP - GFN1_XTB = Functional.GFN1_XTB, BasisSet.NONE - GFN2_XTB = Functional.GFN2_XTB, BasisSet.NONE - HCTH_120_DZP = Functional.HCTH_120, BasisSet.DZP - HCTH_120_SZ = Functional.HCTH_120, BasisSet.SZ - HCTH_120_TZP = Functional.HCTH_120, BasisSet.TZP - HCTH_147_DZP = Functional.HCTH_147, BasisSet.DZP - HCTH_147_SZ = Functional.HCTH_147, BasisSet.SZ - HCTH_147_TZP = Functional.HCTH_147, BasisSet.TZP - HCTH_407_DZP = Functional.HCTH_407, BasisSet.DZP - HCTH_407_SZ = Functional.HCTH_407, BasisSet.SZ - HCTH_407_TZP = Functional.HCTH_407, BasisSet.TZP - HCTH_93_DZP = Functional.HCTH_93, BasisSet.DZP - HCTH_93_SZ = Functional.HCTH_93, BasisSet.SZ - HCTH_93_TZP = Functional.HCTH_93, BasisSet.TZP - HF_DEF2_TZVP = Functional.HF, BasisSet.DEF2_TZVP - KCIS_MODIFIED_DZP = Functional.KCIS_MODIFIED, BasisSet.DZP - KCIS_MODIFIED_SZ = Functional.KCIS_MODIFIED, BasisSet.SZ - KCIS_MODIFIED_TZP = Functional.KCIS_MODIFIED, BasisSet.TZP - KCIS_ORIGINAL_DZP = Functional.KCIS_ORIGINAL, BasisSet.DZP - KCIS_ORIGINAL_SZ = Functional.KCIS_ORIGINAL, BasisSet.SZ - KCIS_ORIGINAL_TZP = Functional.KCIS_ORIGINAL, BasisSet.TZP - KMLYP_VWN5_DZP = Functional.KMLYP_VWN5, BasisSet.DZP - KMLYP_VWN5_SZ = Functional.KMLYP_VWN5, BasisSet.SZ - KMLYP_VWN5_TZP = Functional.KMLYP_VWN5, BasisSet.TZP - KT1_DZP = Functional.KT1, BasisSet.DZP - KT1_SZ = Functional.KT1, BasisSet.SZ - KT1_TZP = Functional.KT1, BasisSet.TZP - KT2_DZP = Functional.KT2, BasisSet.DZP - KT2_SZ = Functional.KT2, BasisSet.SZ - KT2_TZP = Functional.KT2, BasisSet.TZP - LDA_VWN_DZP = Functional.LDA_VWN, BasisSet.DZP - LDA_VWN_SZ = Functional.LDA_VWN, BasisSet.SZ - LDA_VWN_TZP = Functional.LDA_VWN, BasisSet.TZP - M05_2X_DZP = Functional.M05_2X, BasisSet.DZP - M05_2X_SZ = Functional.M05_2X, BasisSet.SZ - M05_2X_TZP = Functional.M05_2X, BasisSet.TZP - M05_DZP = Functional.M05, BasisSet.DZP - M05_SZ = Functional.M05, BasisSet.SZ - M05_TZP = Functional.M05, BasisSet.TZP - M06_2X_DZP = Functional.M06_2X, BasisSet.DZP - M06_2X_SZ = Functional.M06_2X, BasisSet.SZ - M06_2X_TZP = Functional.M06_2X, BasisSet.TZP - M06_L_DZP = Functional.M06_L, BasisSet.DZP - M06_L_SZ = Functional.M06_L, BasisSet.SZ - M06_L_TZP = Functional.M06_L, BasisSet.TZP - M06_DZP = Functional.M06, BasisSet.DZP - M06_SZ = Functional.M06, BasisSet.SZ - M06_TZP = Functional.M06, BasisSet.TZP - MPBE_DZP = Functional.MPBE, BasisSet.DZP - MPBE_SZ = Functional.MPBE, BasisSet.SZ - MPBE_TZP = Functional.MPBE, BasisSet.TZP - MPBE0KCIS_DZP = Functional.MPBE0KCIS, BasisSet.DZP - MPBE0KCIS_SZ = Functional.MPBE0KCIS, BasisSet.SZ - MPBE0KCIS_TZP = Functional.MPBE0KCIS, BasisSet.TZP - MPBE1KCIS_DZP = Functional.MPBE1KCIS, BasisSet.DZP - MPBE1KCIS_SZ = Functional.MPBE1KCIS, BasisSet.SZ - MPBE1KCIS_TZP = Functional.MPBE1KCIS, BasisSet.TZP - MPBEKCIS_DZP = Functional.MPBEKCIS, BasisSet.DZP - MPBEKCIS_SZ = Functional.MPBEKCIS, BasisSet.SZ - MPBEKCIS_TZP = Functional.MPBEKCIS, BasisSet.TZP - MPW_DZP = Functional.MPW, BasisSet.DZP - MPW_SZ = Functional.MPW, BasisSet.SZ - MPW_TZP = Functional.MPW, BasisSet.TZP - MPW1K_DZP = Functional.MPW1K, BasisSet.DZP - MPW1K_SZ = Functional.MPW1K, BasisSet.SZ - MPW1K_TZP = Functional.MPW1K, BasisSet.TZP - MPW1PW_DZP = Functional.MPW1PW, BasisSet.DZP - MPW1PW_SZ = Functional.MPW1PW, BasisSet.SZ - MPW1PW_TZP = Functional.MPW1PW, BasisSet.TZP - MVS_DZP = Functional.MVS, BasisSet.DZP - MVS_SZ = Functional.MVS, BasisSet.SZ - MVS_TZP = Functional.MVS, BasisSet.TZP - MVSX_DZP = Functional.MVSX, BasisSet.DZP - MVSX_SZ = Functional.MVSX, BasisSet.SZ - MVSX_TZP = Functional.MVSX, BasisSet.TZP - O3LYP_VWN5_DZP = Functional.O3LYP_VWN5, BasisSet.DZP - O3LYP_VWN5_SZ = Functional.O3LYP_VWN5, BasisSet.SZ - O3LYP_VWN5_TZP = Functional.O3LYP_VWN5, BasisSet.TZP - OLAP3_DZP = Functional.OLAP3, BasisSet.DZP - OLAP3_SZ = Functional.OLAP3, BasisSet.SZ - OLAP3_TZP = Functional.OLAP3, BasisSet.TZP - OLYP_DZP = Functional.OLYP, BasisSet.DZP - OLYP_SZ = Functional.OLYP, BasisSet.SZ - OLYP_TZP = Functional.OLYP, BasisSet.TZP - OPBE_DZP = Functional.OPBE, BasisSet.DZP - OPBE_SZ = Functional.OPBE, BasisSet.SZ - OPBE_TZP = Functional.OPBE, BasisSet.TZP - OPBE0_DZP = Functional.OPBE0, BasisSet.DZP - OPBE0_SZ = Functional.OPBE0, BasisSet.SZ - OPBE0_TZP = Functional.OPBE0, BasisSet.TZP - OPERDEW_DZP = Functional.OPERDEW, BasisSet.DZP - OPERDEW_SZ = Functional.OPERDEW, BasisSet.SZ - OPERDEW_TZP = Functional.OPERDEW, BasisSet.TZP - PBE_D_DZP = Functional.PBE_D, BasisSet.DZP - PBE_D_SZ = Functional.PBE_D, BasisSet.SZ - PBE_D_TZP = Functional.PBE_D, BasisSet.TZP - PBE_D3_BJ_DEF2_TZVP = Functional.PBE_D3_BJ, BasisSet.DEF2_TZVP - PBE_DEF2_TZVP = Functional.PBE, BasisSet.DEF2_TZVP - PBE_DZP = Functional.PBE, BasisSet.DZP - PBE_SZ = Functional.PBE, BasisSet.SZ - PBE_TZP = Functional.PBE, BasisSet.TZP - PBE0_DZP = Functional.PBE0, BasisSet.DZP - PBE0_DEF2_TZVP = Functional.PBE0, BasisSet.DEF2_TZVP - PBE0_SZ = Functional.PBE0, BasisSet.SZ - PBE0_TZP = Functional.PBE0, BasisSet.TZP - PBESOL_DZP = Functional.PBESOL, BasisSet.DZP - PBESOL_SZ = Functional.PBESOL, BasisSet.SZ - PBESOL_TZP = Functional.PBESOL, BasisSet.TZP - PKZB_DZP = Functional.PKZB, BasisSet.DZP - PKZB_SZ = Functional.PKZB, BasisSet.SZ - PKZB_TZP = Functional.PKZB, BasisSet.TZP - PKZBX_KCISCOR_DZP = Functional.PKZBX_KCISCOR, BasisSet.DZP - PKZBX_KCISCOR_SZ = Functional.PKZBX_KCISCOR, BasisSet.SZ - PKZBX_KCISCOR_TZP = Functional.PKZBX_KCISCOR, BasisSet.TZP - PM6 = Functional.PM6, BasisSet.NONE - PW91_DZP = Functional.PW91, BasisSet.DZP - PW91_SZ = Functional.PW91, BasisSet.SZ - PW91_TZP = Functional.PW91, BasisSet.TZP - REVPBE_D3_BJ_DEF2_TZVP = Functional.REVPBE_D3_BJ, BasisSet.DEF2_TZVP - REVPBE_DZP = Functional.REVPBE, BasisSet.DZP - REVPBE_SZ = Functional.REVPBE, BasisSet.SZ - REVPBE_TZP = Functional.REVPBE, BasisSet.TZP - REVTPSS_DZP = Functional.REVTPSS, BasisSet.DZP - REVTPSS_SZ = Functional.REVTPSS, BasisSet.SZ - REVTPSS_TZP = Functional.REVTPSS, BasisSet.TZP - RGE2_DZP = Functional.RGE2, BasisSet.DZP - RGE2_SZ = Functional.RGE2, BasisSet.SZ - RGE2_TZP = Functional.RGE2, BasisSet.TZP - RPBE_DZP = Functional.RPBE, BasisSet.DZP - RPBE_SZ = Functional.RPBE, BasisSet.SZ - RPBE_TZP = Functional.RPBE, BasisSet.TZP - SSB_D_DZP = Functional.SSB_D, BasisSet.DZP - SSB_D_SZ = Functional.SSB_D, BasisSet.SZ - SSB_D_TZP = Functional.SSB_D, BasisSet.TZP - SVWN_DEF2_TZVP = Functional.SVWN, BasisSet.DEF2_TZVP - TMGGA_DZP = Functional.TMGGA, BasisSet.DZP - TMGGA_SZ = Functional.TMGGA, BasisSet.SZ - TMGGA_TZP = Functional.TMGGA, BasisSet.TZP - TAU_HCTH_HYBRID_DZP = Functional.TAU_HCTH_HYBRID, BasisSet.DZP - TAU_HCTH_HYBRID_SZ = Functional.TAU_HCTH_HYBRID, BasisSet.SZ - TAU_HCTH_HYBRID_TZP = Functional.TAU_HCTH_HYBRID, BasisSet.TZP - TAU_HCTH_DZP = Functional.TAU_HCTH, BasisSet.DZP - TAU_HCTH_SZ = Functional.TAU_HCTH, BasisSet.SZ - TAU_HCTH_TZP = Functional.TAU_HCTH, BasisSet.TZP - TPSSD_DZP = Functional.TPSSD, BasisSet.DZP - TPSSD_SZ = Functional.TPSSD, BasisSet.SZ - TPSSD_TZP = Functional.TPSSD, BasisSet.TZP - TPSS_DZP = Functional.TPSS, BasisSet.DZP - TPSS_SZ = Functional.TPSS, BasisSet.SZ - TPSS_TZP = Functional.TPSS, BasisSet.TZP - TPSSH_DEF2_TZVP = Functional.TPSSH, BasisSet.DEF2_TZVP - TPSSH_DZP = Functional.TPSSH, BasisSet.DZP - TPSSH_SZ = Functional.TPSSH, BasisSet.SZ - TPSSH_TZP = Functional.TPSSH, BasisSet.TZP - TTM2_1_F = Functional.TTM2_1_F, BasisSet.NONE - VS98_X_XC_DZP = Functional.VS98_X_XC, BasisSet.DZP - VS98_X_XC_SZ = Functional.VS98_X_XC, BasisSet.SZ - VS98_X_XC_TZP = Functional.VS98_X_XC, BasisSet.TZP - VS98_X_ONLY_DZP = Functional.VS98_X_ONLY, BasisSet.DZP - VS98_X_ONLY_SZ = Functional.VS98_X_ONLY, BasisSet.SZ - VS98_X_ONLY_TZP = Functional.VS98_X_ONLY, BasisSet.TZP - VS98_DZP = Functional.VS98, BasisSet.DZP - VS98_SZ = Functional.VS98, BasisSet.SZ - VS98_TZP = Functional.VS98, BasisSet.TZP - WB97M_D3BJ_DEF2_TZVPPD = Functional.WB97M_D3BJ, BasisSet.DEF2_TZVPPD - WB97X_D_DEF2_SVP = Functional.WB97X_D, BasisSet.DEF2_SVP - WB97X_D3_DEF2_TZVP = Functional.WB97X_D3, BasisSet.DEF2_TZVP - WB97X_6_31G_D = Functional.WB97X, BasisSet.GSTAR - X3LYP_VWN5_DZP = Functional.X3LYP_VWN5, BasisSet.DZP - X3LYP_VWN5_SZ = Functional.X3LYP_VWN5, BasisSet.SZ - X3LYP_VWN5_TZP = Functional.X3LYP_VWN5, BasisSet.TZP - XLYP_DZP = Functional.XLYP, BasisSet.DZP - XLYP_SZ = Functional.XLYP, BasisSet.SZ - XLYP_TZP = Functional.XLYP, BasisSet.TZP +class PotentialMethod(QmMethod): # SPLIT FOR INTERACTIO ENERGIES AND FIX MD17 + B1LYP_VWN5_DZP = Functional.B1LYP_VWN5, BasisSet.DZP + B1LYP_VWN5_SZ = Functional.B1LYP_VWN5, BasisSet.SZ + B1LYP_VWN5_TZP = Functional.B1LYP_VWN5, BasisSet.TZP + B1PW91_VWN5_DZP = Functional.B1PW91_VWN5, BasisSet.DZP + B1PW91_VWN5_SZ = Functional.B1PW91_VWN5, BasisSet.SZ + B1PW91_VWN5_TZP = Functional.B1PW91_VWN5, BasisSet.TZP + B3LYP_VWN5_DZP = Functional.B3LYP_VWN5, BasisSet.DZP + B3LYP_VWN5_SZ = Functional.B3LYP_VWN5, BasisSet.SZ + B3LYP_VWN5_TZP = Functional.B3LYP_VWN5, BasisSet.TZP + B3LYP_S_VWN5_DZP = Functional.B3LYP_S_VWN5, BasisSet.DZP + B3LYP_S_VWN5_SZ = Functional.B3LYP_S_VWN5, BasisSet.SZ + B3LYP_S_VWN5_TZP = Functional.B3LYP_S_VWN5, BasisSet.TZP + B3LYP_D_DZP = Functional.B3LYPD, BasisSet.DZP + B3LYP_D_SZ = Functional.B3LYPD, BasisSet.SZ + B3LYP_D_TZP = Functional.B3LYPD, BasisSet.TZP + B3LYP_D3_BJ_DEF2_TZVP = Functional.B3LYP_D3_BJ, BasisSet.DEF2_TZVP + B3LYP_6_31G_D = Functional.B3LYP, BasisSet.GSTAR + B3LYP_DEF2_TZVP = Functional.B3LYP, BasisSet.DEF2_TZVP + B97_1_DZP = Functional.B97_1, BasisSet.DZP + B97_1_SZ = Functional.B97_1, BasisSet.SZ + B97_1_TZP = Functional.B97_1, BasisSet.TZP + B97_2_DZP = Functional.B97_2, BasisSet.DZP + B97_2_SZ = Functional.B97_2, BasisSet.SZ + B97_2_TZP = Functional.B97_2, BasisSet.TZP + B97_D_DZP = Functional.B97_D, BasisSet.DZP + B97_D_SZ = Functional.B97_D, BasisSet.SZ + B97_D_TZP = Functional.B97_D, BasisSet.TZP + B97_DZP = Functional.B97, BasisSet.DZP + B97_SZ = Functional.B97, BasisSet.SZ + B97_TZP = Functional.B97, BasisSet.TZP + BECKE00_X_ONLY_DZP = Functional.BECKE00_X_ONLY, BasisSet.DZP + BECKE00_X_ONLY_SZ = Functional.BECKE00_X_ONLY, BasisSet.SZ + BECKE00_X_ONLY_TZP = Functional.BECKE00_X_ONLY, BasisSet.TZP + BECKE00_DZP = Functional.BECKE00, BasisSet.DZP + BECKE00_SZ = Functional.BECKE00, BasisSet.SZ + BECKE00_TZP = Functional.BECKE00, BasisSet.TZP + BECKE00X_XC_DZP = Functional.BECKE00X_XC, BasisSet.DZP + BECKE00X_XC_SZ = Functional.BECKE00X_XC, BasisSet.SZ + BECKE00X_XC_TZP = Functional.BECKE00X_XC, BasisSet.TZP + BECKE88X_BR89C_DZP = Functional.BECKE88X_BR89C, BasisSet.DZP + BECKE88X_BR89C_SZ = Functional.BECKE88X_BR89C, BasisSet.SZ + BECKE88X_BR89C_TZP = Functional.BECKE88X_BR89C, BasisSet.TZP + BHANDH_DZP = Functional.BHANDH, BasisSet.DZP + BHANDH_SZ = Functional.BHANDH, BasisSet.SZ + BHANDH_TZP = Functional.BHANDH, BasisSet.TZP + BHANDHLYP_DZP = Functional.BHANDHLYP, BasisSet.DZP + BHANDHLYP_SZ = Functional.BHANDHLYP, BasisSet.SZ + BHANDHLYP_TZP = Functional.BHANDHLYP, BasisSet.TZP + BLAP3_DZP = Functional.BLAP3, BasisSet.DZP + BLAP3_SZ = Functional.BLAP3, BasisSet.SZ + BLAP3_TZP = Functional.BLAP3, BasisSet.TZP + BLYP_D_DZP = Functional.BLYPD, BasisSet.DZP + BLYP_D_SZ = Functional.BLYPD, BasisSet.SZ + BLYP_D_TZP = Functional.BLYPD, BasisSet.TZP + BLYP_DZP = Functional.BLYP, BasisSet.DZP + BLYP_SZ = Functional.BLYP, BasisSet.SZ + BLYP_TZP = Functional.BLYP, BasisSet.TZP + BMTAU1_DZP = Functional.BMTAU1, BasisSet.DZP + BMTAU1_SZ = Functional.BMTAU1, BasisSet.SZ + BMTAU1_TZP = Functional.BMTAU1, BasisSet.TZP + BOP_DZP = Functional.BOP, BasisSet.DZP + BOP_SZ = Functional.BOP, BasisSet.SZ + BOP_TZP = Functional.BOP, BasisSet.TZP + BP_DZP = Functional.BP, BasisSet.DZP + BP_SZ = Functional.BP, BasisSet.SZ + BP_TZP = Functional.BP, BasisSet.TZP + BP86_D_DZP = Functional.BP86_D, BasisSet.DZP + BP86_D_SZ = Functional.BP86_D, BasisSet.SZ + BP86_D_TZP = Functional.BP86_D, BasisSet.TZP + CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ + CCSD_CC_PVDZ = Functional.CCSD, BasisSet.CC_PVDZ + DFT3B = Functional.DFT3B, BasisSet.NONE + DSD_BLYP_D3_BJ_DEF2_TZVP = Functional.DSD_BLYP_D3_BJ, BasisSet.DEF2_TZVP + FT97_DZP = Functional.FT97, BasisSet.DZP + FT97_SZ = Functional.FT97, BasisSet.SZ + FT97_TZP = Functional.FT97, BasisSet.TZP + GFN1_XTB = Functional.GFN1_XTB, BasisSet.NONE + GFN2_XTB = Functional.GFN2_XTB, BasisSet.NONE + HCTH_120_DZP = Functional.HCTH_120, BasisSet.DZP + HCTH_120_SZ = Functional.HCTH_120, BasisSet.SZ + HCTH_120_TZP = Functional.HCTH_120, BasisSet.TZP + HCTH_147_DZP = Functional.HCTH_147, BasisSet.DZP + HCTH_147_SZ = Functional.HCTH_147, BasisSet.SZ + HCTH_147_TZP = Functional.HCTH_147, BasisSet.TZP + HCTH_407_DZP = Functional.HCTH_407, BasisSet.DZP + HCTH_407_SZ = Functional.HCTH_407, BasisSet.SZ + HCTH_407_TZP = Functional.HCTH_407, BasisSet.TZP + HCTH_93_DZP = Functional.HCTH_93, BasisSet.DZP + HCTH_93_SZ = Functional.HCTH_93, BasisSet.SZ + HCTH_93_TZP = Functional.HCTH_93, BasisSet.TZP + HF_DEF2_TZVP = Functional.HF, BasisSet.DEF2_TZVP + KCIS_MODIFIED_DZP = Functional.KCIS_MODIFIED, BasisSet.DZP + KCIS_MODIFIED_SZ = Functional.KCIS_MODIFIED, BasisSet.SZ + KCIS_MODIFIED_TZP = Functional.KCIS_MODIFIED, BasisSet.TZP + KCIS_ORIGINAL_DZP = Functional.KCIS_ORIGINAL, BasisSet.DZP + KCIS_ORIGINAL_SZ = Functional.KCIS_ORIGINAL, BasisSet.SZ + KCIS_ORIGINAL_TZP = Functional.KCIS_ORIGINAL, BasisSet.TZP + KMLYP_VWN5_DZP = Functional.KMLYP_VWN5, BasisSet.DZP + KMLYP_VWN5_SZ = Functional.KMLYP_VWN5, BasisSet.SZ + KMLYP_VWN5_TZP = Functional.KMLYP_VWN5, BasisSet.TZP + KT1_DZP = Functional.KT1, BasisSet.DZP + KT1_SZ = Functional.KT1, BasisSet.SZ + KT1_TZP = Functional.KT1, BasisSet.TZP + KT2_DZP = Functional.KT2, BasisSet.DZP + KT2_SZ = Functional.KT2, BasisSet.SZ + KT2_TZP = Functional.KT2, BasisSet.TZP + LDA_VWN_DZP = Functional.LDA_VWN, BasisSet.DZP + LDA_VWN_SZ = Functional.LDA_VWN, BasisSet.SZ + LDA_VWN_TZP = Functional.LDA_VWN, BasisSet.TZP + M05_2X_DZP = Functional.M05_2X, BasisSet.DZP + M05_2X_SZ = Functional.M05_2X, BasisSet.SZ + M05_2X_TZP = Functional.M05_2X, BasisSet.TZP + M05_DZP = Functional.M05, BasisSet.DZP + M05_SZ = Functional.M05, BasisSet.SZ + M05_TZP = Functional.M05, BasisSet.TZP + M06_2X_DZP = Functional.M06_2X, BasisSet.DZP + M06_2X_SZ = Functional.M06_2X, BasisSet.SZ + M06_2X_TZP = Functional.M06_2X, BasisSet.TZP + M06_L_DZP = Functional.M06_L, BasisSet.DZP + M06_L_SZ = Functional.M06_L, BasisSet.SZ + M06_L_TZP = Functional.M06_L, BasisSet.TZP + M06_DZP = Functional.M06, BasisSet.DZP + M06_SZ = Functional.M06, BasisSet.SZ + M06_TZP = Functional.M06, BasisSet.TZP + MPBE_DZP = Functional.MPBE, BasisSet.DZP + MPBE_SZ = Functional.MPBE, BasisSet.SZ + MPBE_TZP = Functional.MPBE, BasisSet.TZP + MPBE0KCIS_DZP = Functional.MPBE0KCIS, BasisSet.DZP + MPBE0KCIS_SZ = Functional.MPBE0KCIS, BasisSet.SZ + MPBE0KCIS_TZP = Functional.MPBE0KCIS, BasisSet.TZP + MPBE1KCIS_DZP = Functional.MPBE1KCIS, BasisSet.DZP + MPBE1KCIS_SZ = Functional.MPBE1KCIS, BasisSet.SZ + MPBE1KCIS_TZP = Functional.MPBE1KCIS, BasisSet.TZP + MPBEKCIS_DZP = Functional.MPBEKCIS, BasisSet.DZP + MPBEKCIS_SZ = Functional.MPBEKCIS, BasisSet.SZ + MPBEKCIS_TZP = Functional.MPBEKCIS, BasisSet.TZP + MPW_DZP = Functional.MPW, BasisSet.DZP + MPW_SZ = Functional.MPW, BasisSet.SZ + MPW_TZP = Functional.MPW, BasisSet.TZP + MPW1K_DZP = Functional.MPW1K, BasisSet.DZP + MPW1K_SZ = Functional.MPW1K, BasisSet.SZ + MPW1K_TZP = Functional.MPW1K, BasisSet.TZP + MPW1PW_DZP = Functional.MPW1PW, BasisSet.DZP + MPW1PW_SZ = Functional.MPW1PW, BasisSet.SZ + MPW1PW_TZP = Functional.MPW1PW, BasisSet.TZP + MVS_DZP = Functional.MVS, BasisSet.DZP + MVS_SZ = Functional.MVS, BasisSet.SZ + MVS_TZP = Functional.MVS, BasisSet.TZP + MVSX_DZP = Functional.MVSX, BasisSet.DZP + MVSX_SZ = Functional.MVSX, BasisSet.SZ + MVSX_TZP = Functional.MVSX, BasisSet.TZP + O3LYP_VWN5_DZP = Functional.O3LYP_VWN5, BasisSet.DZP + O3LYP_VWN5_SZ = Functional.O3LYP_VWN5, BasisSet.SZ + O3LYP_VWN5_TZP = Functional.O3LYP_VWN5, BasisSet.TZP + OLAP3_DZP = Functional.OLAP3, BasisSet.DZP + OLAP3_SZ = Functional.OLAP3, BasisSet.SZ + OLAP3_TZP = Functional.OLAP3, BasisSet.TZP + OLYP_DZP = Functional.OLYP, BasisSet.DZP + OLYP_SZ = Functional.OLYP, BasisSet.SZ + OLYP_TZP = Functional.OLYP, BasisSet.TZP + OPBE_DZP = Functional.OPBE, BasisSet.DZP + OPBE_SZ = Functional.OPBE, BasisSet.SZ + OPBE_TZP = Functional.OPBE, BasisSet.TZP + OPBE0_DZP = Functional.OPBE0, BasisSet.DZP + OPBE0_SZ = Functional.OPBE0, BasisSet.SZ + OPBE0_TZP = Functional.OPBE0, BasisSet.TZP + OPERDEW_DZP = Functional.OPERDEW, BasisSet.DZP + OPERDEW_SZ = Functional.OPERDEW, BasisSet.SZ + OPERDEW_TZP = Functional.OPERDEW, BasisSet.TZP + PBE_D_DZP = Functional.PBE_D, BasisSet.DZP + PBE_D_SZ = Functional.PBE_D, BasisSet.SZ + PBE_D_TZP = Functional.PBE_D, BasisSet.TZP + PBE_D3_BJ_DEF2_TZVP = Functional.PBE_D3_BJ, BasisSet.DEF2_TZVP + PBE_DEF2_TZVP = Functional.PBE, BasisSet.DEF2_TZVP + PBE_DZP = Functional.PBE, BasisSet.DZP + PBE_SZ = Functional.PBE, BasisSet.SZ + PBE_TZP = Functional.PBE, BasisSet.TZP + PBE0_DZP = Functional.PBE0, BasisSet.DZP + PBE0_DEF2_TZVP = Functional.PBE0, BasisSet.DEF2_TZVP + PBE0_SZ = Functional.PBE0, BasisSet.SZ + PBE0_TZP = Functional.PBE0, BasisSet.TZP + PBESOL_DZP = Functional.PBESOL, BasisSet.DZP + PBESOL_SZ = Functional.PBESOL, BasisSet.SZ + PBESOL_TZP = Functional.PBESOL, BasisSet.TZP + PKZB_DZP = Functional.PKZB, BasisSet.DZP + PKZB_SZ = Functional.PKZB, BasisSet.SZ + PKZB_TZP = Functional.PKZB, BasisSet.TZP + PKZBX_KCISCOR_DZP = Functional.PKZBX_KCISCOR, BasisSet.DZP + PKZBX_KCISCOR_SZ = Functional.PKZBX_KCISCOR, BasisSet.SZ + PKZBX_KCISCOR_TZP = Functional.PKZBX_KCISCOR, BasisSet.TZP + PM6 = Functional.PM6, BasisSet.NONE + PW91_DZP = Functional.PW91, BasisSet.DZP + PW91_SZ = Functional.PW91, BasisSet.SZ + PW91_TZP = Functional.PW91, BasisSet.TZP + REVPBE_D3_BJ_DEF2_TZVP = Functional.REVPBE_D3_BJ, BasisSet.DEF2_TZVP + REVPBE_DZP = Functional.REVPBE, BasisSet.DZP + REVPBE_SZ = Functional.REVPBE, BasisSet.SZ + REVPBE_TZP = Functional.REVPBE, BasisSet.TZP + REVTPSS_DZP = Functional.REVTPSS, BasisSet.DZP + REVTPSS_SZ = Functional.REVTPSS, BasisSet.SZ + REVTPSS_TZP = Functional.REVTPSS, BasisSet.TZP + RGE2_DZP = Functional.RGE2, BasisSet.DZP + RGE2_SZ = Functional.RGE2, BasisSet.SZ + RGE2_TZP = Functional.RGE2, BasisSet.TZP + RPBE_DZP = Functional.RPBE, BasisSet.DZP + RPBE_SZ = Functional.RPBE, BasisSet.SZ + RPBE_TZP = Functional.RPBE, BasisSet.TZP + SSB_D_DZP = Functional.SSB_D, BasisSet.DZP + SSB_D_SZ = Functional.SSB_D, BasisSet.SZ + SSB_D_TZP = Functional.SSB_D, BasisSet.TZP + SVWN_DEF2_TZVP = Functional.SVWN, BasisSet.DEF2_TZVP + TMGGA_DZP = Functional.TMGGA, BasisSet.DZP + TMGGA_SZ = Functional.TMGGA, BasisSet.SZ + TMGGA_TZP = Functional.TMGGA, BasisSet.TZP + TAU_HCTH_HYBRID_DZP = Functional.TAU_HCTH_HYBRID, BasisSet.DZP + TAU_HCTH_HYBRID_SZ = Functional.TAU_HCTH_HYBRID, BasisSet.SZ + TAU_HCTH_HYBRID_TZP = Functional.TAU_HCTH_HYBRID, BasisSet.TZP + TAU_HCTH_DZP = Functional.TAU_HCTH, BasisSet.DZP + TAU_HCTH_SZ = Functional.TAU_HCTH, BasisSet.SZ + TAU_HCTH_TZP = Functional.TAU_HCTH, BasisSet.TZP + TPSSD_DZP = Functional.TPSSD, BasisSet.DZP + TPSSD_SZ = Functional.TPSSD, BasisSet.SZ + TPSSD_TZP = Functional.TPSSD, BasisSet.TZP + TPSS_DZP = Functional.TPSS, BasisSet.DZP + TPSS_SZ = Functional.TPSS, BasisSet.SZ + TPSS_TZP = Functional.TPSS, BasisSet.TZP + TPSSH_DEF2_TZVP = Functional.TPSSH, BasisSet.DEF2_TZVP + TPSSH_DZP = Functional.TPSSH, BasisSet.DZP + TPSSH_SZ = Functional.TPSSH, BasisSet.SZ + TPSSH_TZP = Functional.TPSSH, BasisSet.TZP + TTM2_1_F = Functional.TTM2_1_F, BasisSet.NONE + VS98_X_XC_DZP = Functional.VS98_X_XC, BasisSet.DZP + VS98_X_XC_SZ = Functional.VS98_X_XC, BasisSet.SZ + VS98_X_XC_TZP = Functional.VS98_X_XC, BasisSet.TZP + VS98_X_ONLY_DZP = Functional.VS98_X_ONLY, BasisSet.DZP + VS98_X_ONLY_SZ = Functional.VS98_X_ONLY, BasisSet.SZ + VS98_X_ONLY_TZP = Functional.VS98_X_ONLY, BasisSet.TZP + VS98_DZP = Functional.VS98, BasisSet.DZP + VS98_SZ = Functional.VS98, BasisSet.SZ + VS98_TZP = Functional.VS98, BasisSet.TZP + WB97M_D3BJ_DEF2_TZVPPD = Functional.WB97M_D3BJ, BasisSet.DEF2_TZVPPD + WB97X_D_DEF2_SVP = Functional.WB97X_D, BasisSet.DEF2_SVP + WB97X_D3_DEF2_TZVP = Functional.WB97X_D3, BasisSet.DEF2_TZVP + WB97X_6_31G_D = Functional.WB97X, BasisSet.GSTAR + X3LYP_VWN5_DZP = Functional.X3LYP_VWN5, BasisSet.DZP + X3LYP_VWN5_SZ = Functional.X3LYP_VWN5, BasisSet.SZ + X3LYP_VWN5_TZP = Functional.X3LYP_VWN5, BasisSet.TZP + XLYP_DZP = Functional.XLYP, BasisSet.DZP + XLYP_SZ = Functional.XLYP, BasisSet.SZ + XLYP_TZP = Functional.XLYP, BasisSet.TZP @property def atom_energies_dict(self): - """ Get the atomization energy dictionary""" + """Get the atomization energy dictionary""" key = str(self) try: # print(key) energies = atom_energy_collection.get(key, {}) - if len(energies) == 0: raise - except: + if len(energies) == 0: + raise + except: # noqa logger.info(f"No available atomization energy for the QM method {key}. All values are set to 0.") - + return energies - + class InteractionMethod(QmMethod): - CCSD_T_NN = Functional.CCSDT, BasisSet.NN - CCSD_T_CBS = Functional.CCSDT, BasisSet.CBS - CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ - DCCSDT_HA_DZ = Functional.DCCSDT, BasisSet.HA_DZ - DCCSDT_HA_TZ = Functional.DCCSDT, BasisSet.HA_TZ - DLPNO_CCSDT = Functional.DLPNO_CCSDT, BasisSet.NONE - DLPNO_CCSDT0 = Functional.DLPNO_CCSDT0, BasisSet.NONE, - FN_DMC = Functional.FN_DMC, BasisSet.NONE - FIXED = Functional.FIXED, BasisSet.NONE - LNO_CCSDT = Functional.LNO_CCSDT, BasisSet.NONE - MP2_CBS = Functional.MP2, BasisSet.CBS - MP2_CC_PVDZ = Functional.MP2, BasisSet.CC_PVDZ - MP2_CC_PVQZ = Functional.MP2, BasisSet.CC_PVQZ - MP2_CC_PVTZ = Functional.MP2, BasisSet.CC_PVTZ - MP2_5_CBS_ADZ = Functional.MP2_5, BasisSet.CBS_ADZ - MP2C_CBS = Functional.MP2C, BasisSet.CBS - QCISDT_CBS = Functional.QCISDT, BasisSet.CBS - SAPT0_AUG_CC_PWCVXZ = Functional.SAPT0, BasisSet.AUG_CC_PWCVXZ - SAPT0_JUN_CC_PVDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDZ - SAPT0_JUN_CC_PVDDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDDZ - SAPT0_AUG_CC_PVDDZ = Functional.SAPT0, BasisSet.AUG_CC_PVDDZ + CCSD_T_NN = Functional.CCSDT, BasisSet.NN + CCSD_T_CBS = Functional.CCSDT, BasisSet.CBS + CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ + DCCSDT_HA_DZ = Functional.DCCSDT, BasisSet.HA_DZ + DCCSDT_HA_TZ = Functional.DCCSDT, BasisSet.HA_TZ + DLPNO_CCSDT = Functional.DLPNO_CCSDT, BasisSet.NONE + DLPNO_CCSDT0 = ( + Functional.DLPNO_CCSDT0, + BasisSet.NONE, + ) + FN_DMC = Functional.FN_DMC, BasisSet.NONE + FIXED = Functional.FIXED, BasisSet.NONE + LNO_CCSDT = Functional.LNO_CCSDT, BasisSet.NONE + MP2_CBS = Functional.MP2, BasisSet.CBS + MP2_CC_PVDZ = Functional.MP2, BasisSet.CC_PVDZ + MP2_CC_PVQZ = Functional.MP2, BasisSet.CC_PVQZ + MP2_CC_PVTZ = Functional.MP2, BasisSet.CC_PVTZ + MP2_5_CBS_ADZ = Functional.MP2_5, BasisSet.CBS_ADZ + MP2C_CBS = Functional.MP2C, BasisSet.CBS + QCISDT_CBS = Functional.QCISDT, BasisSet.CBS + SAPT0_AUG_CC_PWCVXZ = Functional.SAPT0, BasisSet.AUG_CC_PWCVXZ + SAPT0_JUN_CC_PVDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDZ + SAPT0_JUN_CC_PVDDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDDZ + SAPT0_AUG_CC_PVDDZ = Functional.SAPT0, BasisSet.AUG_CC_PVDDZ @property def atom_energies_dict(self): - """ Get an empty atomization energy dictionary because Interaction methods don't require this""" + """Get an empty atomization energy dictionary because Interaction methods don't require this""" return {} -if __name__ == "__main__": + +if __name__ == "__main__": for method in PotentialMethod: - (str(method), len(method.atom_energies_dict)) \ No newline at end of file + (str(method), len(method.atom_energies_dict))