Libxc Use
USING LIBXC
To use the vast array of possible libxc functionals, the input variable iexc
on the first line of input data must be set to a negative number formed
(usually) from a pair of THREE DIGIT integers,
iexc = -XXXCCC
where XXX is the integer following an X label with leading zeros and CCC that following an C label from the list below. This list was grepped from libxc-2.0.3/src/.c. A large subset of these with better documentation can be found in the Abinit input variables documentation under "ixc." Some cases designated XC* such as 20 below require only a single negagtive 3-digit integer.
Examples of iexc values are
iexc= -001009 (Perdew-Zunger-Ceperly-Alder)
iexc= -101130 (Perdew-Burke-Ernzerhof)
PWSCF does not appear to support libxc yet, and iexc for a subset of what they do support is properly translated in src/upfout.f90 begining at line 286 and in src/upfout_r at line 317. Feel free to add to these. The presently- implemented translations and the full list of pwscf functionals is in pwscf_exc.txt in this directory.
The built-in exc*.f90 rouitines for iexc=1-4 have been tweaked, essentially adding more significant figures to constants, so that the output they generate and that using libxc look essentially identical to the compare.sh test.
Meta-ggas and hybrid exc functions are not implemented in oncvpsp. Metas may come is a subsequent release. HF and hybrid functionals are incompatible with norm and generalized-norm conservation.
BIG LIST FROM LIBXC-4.2.3
XC_LDA_X = 1 ! Exchange
XC_LDA_C_WIGNER = 2 ! Wigner parametrization
XC_LDA_C_RPA = 3 ! Random Phase Approximation
XC_LDA_C_HL = 4 ! Hedin & Lundqvist
XC_LDA_C_GL = 5 ! Gunnarson & Lundqvist
XC_LDA_C_XALPHA = 6 ! Slater Xalpha
XC_LDA_C_VWN = 7 ! Vosko, Wilk, & Nusair (5)
XC_LDA_C_VWN_RPA = 8 ! Vosko, Wilk, & Nusair (RPA)
XC_LDA_C_PZ = 9 ! Perdew & Zunger
XC_LDA_C_PZ_MOD = 10 ! Perdew & Zunger (Modified)
XC_LDA_C_OB_PZ = 11 ! Ortiz & Ballone (PZ)
XC_LDA_C_PW = 12 ! Perdew & Wang
XC_LDA_C_PW_MOD = 13 ! Perdew & Wang (Modified)
XC_LDA_C_OB_PW = 14 ! Ortiz & Ballone (PW)
XC_LDA_C_2D_AMGB = 15 ! Attaccalite et al
XC_LDA_C_2D_PRM = 16 ! Pittalis, Rasanen & Marques correlation in 2D
XC_LDA_C_vBH = 17 ! von Barth & Hedin
XC_LDA_C_1D_CSC = 18 ! Casula, Sorella, and Senatore 1D correlation
XC_LDA_X_2D = 19 ! Exchange in 2D
XC_LDA_XC_TETER93 = 20 ! Teter 93 parametrization
XC_LDA_X_1D = 21 ! Exchange in 1D
XC_LDA_C_ML1 = 22 ! Modified LSD (version 1) of Proynov and Salahub
XC_LDA_C_ML2 = 23 ! Modified LSD (version 2) of Proynov and Salahub
XC_LDA_C_GOMBAS = 24 ! Gombas parametrization
XC_LDA_C_PW_RPA = 25 ! Perdew & Wang fit of the RPA
XC_LDA_C_1D_LOOS = 26 ! P-F Loos correlation LDA
XC_LDA_C_RC04 = 27 ! Ragot-Cortona
XC_LDA_C_VWN_1 = 28 ! Vosko, Wilk, & Nusair (1)
XC_LDA_C_VWN_2 = 29 ! Vosko, Wilk, & Nusair (2)
XC_LDA_C_VWN_3 = 30 ! Vosko, Wilk, & Nusair (3)
XC_LDA_C_VWN_4 = 31 ! Vosko, Wilk, & Nusair (4)
XC_LDA_XC_ZLP = 43 ! Zhao, Levy & Parr, Eq. (20)
XC_LDA_K_TF = 50 ! Thomas-Fermi kinetic energy functional
XC_LDA_K_LP = 51 ! Lee and Parr Gaussian ansatz
XC_LDA_XC_KSDT = 259 ! Karasiev et al. parametrization
XC_LDA_C_CHACHIYO = 287 ! Chachiyo simple 2 parameter correlation
XC_LDA_C_LP96 = 289 ! Liu-Parr correlation
XC_LDA_X_REL = 532 ! Relativistic exchange
XC_LDA_XC_1D_EHWLRG_1 = 536 ! LDA constructed from slab-like systems of 1 electron
XC_LDA_XC_1D_EHWLRG_2 = 537 ! LDA constructed from slab-like systems of 2 electrons
XC_LDA_XC_1D_EHWLRG_3 = 538 ! LDA constructed from slab-like systems of 3 electrons
XC_LDA_X_ERF = 546 ! Attenuated exchange LDA (erf)
XC_LDA_XC_LP_A = 547 ! Lee-Parr reparametrization B
XC_LDA_XC_LP_B = 548 ! Lee-Parr reparametrization B
XC_LDA_X_RAE = 549 ! Rae self-energy corrected exchange
XC_LDA_K_ZLP = 550 ! kinetic energy version of ZLP
XC_LDA_C_MCWEENY = 551 ! McWeeny 76
XC_LDA_C_BR78 = 552 ! Brual & Rothstein 78
XC_LDA_C_PK09 = 554 ! Proynov and Kong 2009
XC_LDA_C_OW_LYP = 573 ! Wigner with corresponding LYP parameters
XC_LDA_C_OW = 574 ! Optimized Wigner
XC_LDA_XC_GDSMFB = 577 ! Groth et al. parametrization
XC_LDA_C_GK72 = 578 ! Gordon and Kim 1972
XC_LDA_C_KARASIEV = 579 ! Karasiev reparameterization of Chachiyo
XC_LDA_K_LP96 = 580 ! Liu-Parr kinetic
XC_GGA_X_GAM = 32 ! GAM functional from Minnesota
XC_GGA_C_GAM = 33 ! GAM functional from Minnesota
XC_GGA_X_HCTH_A = 34 ! HCTH-A
XC_GGA_X_EV93 = 35 ! Engel and Vosko
XC_GGA_X_BCGP = 38 ! Burke, Cancio, Gould, and Pittalis
XC_GGA_C_BCGP = 39 ! Burke, Cancio, Gould, and Pittalis
XC_GGA_X_LAMBDA_OC2_N = 40 ! lambda_OC2(N) version of PBE
XC_GGA_X_B86_R = 41 ! Revised Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
XC_GGA_X_LAMBDA_CH_N = 44 ! lambda_CH(N) version of PBE
XC_GGA_X_LAMBDA_LO_N = 45 ! lambda_LO(N) version of PBE
XC_GGA_X_HJS_B88_V2 = 46 ! HJS screened exchange corrected B88 version
XC_GGA_C_Q2D = 47 ! Chiodo et al
XC_GGA_X_Q2D = 48 ! Chiodo et al
XC_GGA_X_PBE_MOL = 49 ! Del Campo, Gazquez, Trickey and Vela (PBE-like)
XC_GGA_K_TFVW = 52 ! Thomas-Fermi plus von Weiszaecker correction
XC_GGA_K_REVAPBEINT = 53 ! interpolated version of REVAPBE
XC_GGA_K_APBEINT = 54 ! interpolated version of APBE
XC_GGA_K_REVAPBE = 55 ! revised APBE
XC_GGA_X_AK13 = 56 ! Armiento & Kuemmel 2013
XC_GGA_K_MEYER = 57 ! Meyer, Wang, and Young
XC_GGA_X_LV_RPW86 = 58 ! Berland and Hyldgaard
XC_GGA_X_PBE_TCA = 59 ! PBE revised by Tognetti et al
XC_GGA_X_PBEINT = 60 ! PBE for hybrid interfaces
XC_GGA_C_ZPBEINT = 61 ! spin-dependent gradient correction to PBEint
XC_GGA_C_PBEINT = 62 ! PBE for hybrid interfaces
XC_GGA_C_ZPBESOL = 63 ! spin-dependent gradient correction to PBEsol
XC_GGA_XC_OPBE_D = 65 ! oPBE_D functional of Goerigk and Grimme
XC_GGA_XC_OPWLYP_D = 66 ! oPWLYP-D functional of Goerigk and Grimme
XC_GGA_XC_OBLYP_D = 67 ! oBLYP-D functional of Goerigk and Grimme
XC_GGA_X_VMT84_GE = 68 ! VMT{8,4} with constraint satisfaction with mu = mu_GE
XC_GGA_X_VMT84_PBE = 69 ! VMT{8,4} with constraint satisfaction with mu = mu_PBE
XC_GGA_X_VMT_GE = 70 ! Vela, Medel, and Trickey with mu = mu_GE
XC_GGA_X_VMT_PBE = 71 ! Vela, Medel, and Trickey with mu = mu_PBE
XC_GGA_C_N12_SX = 79 ! N12-SX functional from Minnesota
XC_GGA_C_N12 = 80 ! N12 functional from Minnesota
XC_GGA_X_N12 = 82 ! N12 functional from Minnesota
XC_GGA_C_REGTPSS = 83 ! Regularized TPSS correlation (ex-VPBE)
XC_GGA_C_OP_XALPHA = 84 ! one-parameter progressive functional (XALPHA version)
XC_GGA_C_OP_G96 = 85 ! one-parameter progressive functional (G96 version)
XC_GGA_C_OP_PBE = 86 ! one-parameter progressive functional (PBE version)
XC_GGA_C_OP_B88 = 87 ! one-parameter progressive functional (B88 version)
XC_GGA_C_FT97 = 88 ! Filatov & Thiel correlation
XC_GGA_C_SPBE = 89 ! PBE correlation to be used with the SSB exchange
XC_GGA_X_SSB_SW = 90 ! Swart, Sola and Bickelhaupt correction to PBE
XC_GGA_X_SSB = 91 ! Swart, Sola and Bickelhaupt
XC_GGA_X_SSB_D = 92 ! Swart, Sola and Bickelhaupt dispersion
XC_GGA_XC_HCTH_407P = 93 ! HCTH/407+
XC_GGA_XC_HCTH_P76 = 94 ! HCTH p=7/6
XC_GGA_XC_HCTH_P14 = 95 ! HCTH p=1/4
XC_GGA_XC_B97_GGA1 = 96 ! Becke 97 GGA-1
XC_GGA_C_HCTH_A = 97 ! HCTH-A
XC_GGA_X_BPCCAC = 98 ! BPCCAC (GRAC for the energy)
XC_GGA_C_REVTCA = 99 ! Tognetti, Cortona, Adamo (revised)
XC_GGA_C_TCA = 100 ! Tognetti, Cortona, Adamo
XC_GGA_X_PBE = 101 ! Perdew, Burke & Ernzerhof exchange
XC_GGA_X_PBE_R = 102 ! Perdew, Burke & Ernzerhof exchange (revised)
XC_GGA_X_B86 = 103 ! Becke 86 Xalpha,beta,gamma
XC_GGA_X_HERMAN = 104 ! Herman et al original GGA
XC_GGA_X_B86_MGC = 105 ! Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
XC_GGA_X_B88 = 106 ! Becke 88
XC_GGA_X_G96 = 107 ! Gill 96
XC_GGA_X_PW86 = 108 ! Perdew & Wang 86
XC_GGA_X_PW91 = 109 ! Perdew & Wang 91
XC_GGA_X_OPTX = 110 ! Handy & Cohen OPTX 01
XC_GGA_X_DK87_R1 = 111 ! dePristo & Kress 87 (version R1)
XC_GGA_X_DK87_R2 = 112 ! dePristo & Kress 87 (version R2)
XC_GGA_X_LG93 = 113 ! Lacks & Gordon 93
XC_GGA_X_FT97_A = 114 ! Filatov & Thiel 97 (version A)
XC_GGA_X_FT97_B = 115 ! Filatov & Thiel 97 (version B)
XC_GGA_X_PBE_SOL = 116 ! Perdew, Burke & Ernzerhof exchange (solids)
XC_GGA_X_RPBE = 117 ! Hammer, Hansen & Norskov (PBE-like)
XC_GGA_X_WC = 118 ! Wu & Cohen
XC_GGA_X_MPW91 = 119 ! Modified form of PW91 by Adamo & Barone
XC_GGA_X_AM05 = 120 ! Armiento & Mattsson 05 exchange
XC_GGA_X_PBEA = 121 ! Madsen (PBE-like)
XC_GGA_X_MPBE = 122 ! Adamo & Barone modification to PBE
XC_GGA_X_XPBE = 123 ! xPBE reparametrization by Xu & Goddard
XC_GGA_X_2D_B86_MGC = 124 ! Becke 86 MGC for 2D systems
XC_GGA_X_BAYESIAN = 125 ! Bayesian best fit for the enhancement factor
XC_GGA_X_PBE_JSJR = 126 ! JSJR reparametrization by Pedroza, Silva & Capelle
XC_GGA_X_2D_B88 = 127 ! Becke 88 in 2D
XC_GGA_X_2D_B86 = 128 ! Becke 86 Xalpha,beta,gamma
XC_GGA_X_2D_PBE = 129 ! Perdew, Burke & Ernzerhof exchange in 2D
XC_GGA_C_PBE = 130 ! Perdew, Burke & Ernzerhof correlation
XC_GGA_C_LYP = 131 ! Lee, Yang & Parr
XC_GGA_C_P86 = 132 ! Perdew 86
XC_GGA_C_PBE_SOL = 133 ! Perdew, Burke & Ernzerhof correlation SOL
XC_GGA_C_PW91 = 134 ! Perdew & Wang 91
XC_GGA_C_AM05 = 135 ! Armiento & Mattsson 05 correlation
XC_GGA_C_XPBE = 136 ! xPBE reparametrization by Xu & Goddard
XC_GGA_C_LM = 137 ! Langreth and Mehl correlation
XC_GGA_C_PBE_JRGX = 138 ! JRGX reparametrization by Pedroza, Silva & Capelle
XC_GGA_X_OPTB88_VDW = 139 ! Becke 88 reoptimized to be used with vdW functional of Dion et al
XC_GGA_X_PBEK1_VDW = 140 ! PBE reparametrization for vdW
XC_GGA_X_OPTPBE_VDW = 141 ! PBE reparametrization for vdW
XC_GGA_X_RGE2 = 142 ! Regularized PBE
XC_GGA_C_RGE2 = 143 ! Regularized PBE
XC_GGA_X_RPW86 = 144 ! refitted Perdew & Wang 86
XC_GGA_X_KT1 = 145 ! Exchange part of Keal and Tozer version 1
XC_GGA_XC_KT2 = 146 ! Keal and Tozer version 2
XC_GGA_C_WL = 147 ! Wilson & Levy
XC_GGA_C_WI = 148 ! Wilson & Ivanov
XC_GGA_X_MB88 = 149 ! Modified Becke 88 for proton transfer
XC_GGA_X_SOGGA = 150 ! Second-order generalized gradient approximation
XC_GGA_X_SOGGA11 = 151 ! Second-order generalized gradient approximation 2011
XC_GGA_C_SOGGA11 = 152 ! Second-order generalized gradient approximation 2011
XC_GGA_C_WI0 = 153 ! Wilson & Ivanov initial version
XC_GGA_XC_TH1 = 154 ! Tozer and Handy v. 1
XC_GGA_XC_TH2 = 155 ! Tozer and Handy v. 2
XC_GGA_XC_TH3 = 156 ! Tozer and Handy v. 3
XC_GGA_XC_TH4 = 157 ! Tozer and Handy v. 4
XC_GGA_X_C09X = 158 ! C09x to be used with the VdW of Rutgers-Chalmers
XC_GGA_C_SOGGA11_X = 159 ! To be used with HYB_GGA_X_SOGGA11_X
XC_GGA_X_LB = 160 ! van Leeuwen & Baerends
XC_GGA_XC_HCTH_93 = 161 ! HCTH functional fitted to 93 molecules
XC_GGA_XC_HCTH_120 = 162 ! HCTH functional fitted to 120 molecules
XC_GGA_XC_HCTH_147 = 163 ! HCTH functional fitted to 147 molecules
XC_GGA_XC_HCTH_407 = 164 ! HCTH functional fitted to 407 molecules
XC_GGA_XC_EDF1 = 165 ! Empirical functionals from Adamson, Gill, and Pople
XC_GGA_XC_XLYP = 166 ! XLYP functional
XC_GGA_XC_KT1 = 167 ! Keal and Tozer version 1
XC_GGA_XC_B97_D = 170 ! Grimme functional to be used with C6 vdW term
XC_GGA_XC_PBE1W = 173 ! Functionals fitted for water
XC_GGA_XC_MPWLYP1W = 174 ! Functionals fitted for water
XC_GGA_XC_PBELYP1W = 175 ! Functionals fitted for water
XC_GGA_X_LBM = 182 ! van Leeuwen & Baerends modified
XC_GGA_X_OL2 = 183 ! Exchange form based on Ou-Yang and Levy v.2
XC_GGA_X_APBE = 184 ! mu fixed from the semiclassical neutral atom
XC_GGA_K_APBE = 185 ! mu fixed from the semiclassical neutral atom
XC_GGA_C_APBE = 186 ! mu fixed from the semiclassical neutral atom
XC_GGA_K_TW1 = 187 ! Tran and Wesolowski set 1 (Table II)
XC_GGA_K_TW2 = 188 ! Tran and Wesolowski set 2 (Table II)
XC_GGA_K_TW3 = 189 ! Tran and Wesolowski set 3 (Table II)
XC_GGA_K_TW4 = 190 ! Tran and Wesolowski set 4 (Table II)
XC_GGA_X_HTBS = 191 ! Haas, Tran, Blaha, and Schwarz
XC_GGA_X_AIRY = 192 ! Constantin et al based on the Airy gas
XC_GGA_X_LAG = 193 ! Local Airy Gas
XC_GGA_XC_MOHLYP = 194 ! Functional for organometallic chemistry
XC_GGA_XC_MOHLYP2 = 195 ! Functional for barrier heights
XC_GGA_XC_TH_FL = 196 ! Tozer and Handy v. FL
XC_GGA_XC_TH_FC = 197 ! Tozer and Handy v. FC
XC_GGA_XC_TH_FCFO = 198 ! Tozer and Handy v. FCFO
XC_GGA_XC_TH_FCO = 199 ! Tozer and Handy v. FCO
XC_GGA_C_OPTC = 200 ! Optimized correlation functional of Cohen and Handy
XC_GGA_C_PBELOC = 246 ! Semilocal dynamical correlation
XC_GGA_XC_VV10 = 255 ! Vydrov and Van Voorhis
XC_GGA_C_PBEFE = 258 ! PBE for formation energies
XC_GGA_C_OP_PW91 = 262 ! one-parameter progressive functional (PW91 version)
XC_GGA_X_PBEFE = 265 ! PBE for formation energies
XC_GGA_X_CAP = 270 ! Correct Asymptotic Potential
XC_GGA_X_EB88 = 271 ! Non-empirical (excogitated) B88 functional of Becke and Elliott
XC_GGA_C_PBE_MOL = 272 ! Del Campo, Gazquez, Trickey and Vela (PBE-like)
XC_GGA_K_ABSP3 = 277 ! gamma-TFvW form by Acharya et al [g = 1 - 1.513/N^0.35]
XC_GGA_K_ABSP4 = 278 ! gamma-TFvW form by Acharya et al [g = l = 1/(1 + 1.332/N^(1/3))]
XC_GGA_C_BMK = 280 ! Boese-Martin for kinetics
XC_GGA_C_TAU_HCTH = 281 ! correlation part of tau-hcth
XC_GGA_C_HYB_TAU_HCTH = 283 ! correlation part of hyb_tau-hcth
XC_GGA_X_BEEFVDW = 285 ! BEEF-vdW exchange
XC_GGA_XC_BEEFVDW = 286 ! BEEF-vdW exchange-correlation
XC_GGA_X_PBETRANS = 291 ! Gradient-based interpolation between PBE and revPBE
XC_GGA_X_CHACHIYO = 298 ! Chachiyo exchange
XC_GGA_K_VW = 500 ! von Weiszaecker functional
XC_GGA_K_GE2 = 501 ! Second-order gradient expansion (l = 1/9)
XC_GGA_K_GOLDEN = 502 ! TF-lambda-vW form by Golden (l = 13/45)
XC_GGA_K_YT65 = 503 ! TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
XC_GGA_K_BALTIN = 504 ! TF-lambda-vW form by Baltin (l = 5/9)
XC_GGA_K_LIEB = 505 ! TF-lambda-vW form by Lieb (l = 0.185909191)
XC_GGA_K_ABSP1 = 506 ! gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
XC_GGA_K_ABSP2 = 507 ! gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
XC_GGA_K_GR = 508 ! gamma-TFvW form by Gazquez and Robles
XC_GGA_K_LUDENA = 509 ! gamma-TFvW form by Ludena
XC_GGA_K_GP85 = 510 ! gamma-TFvW form by Ghosh and Parr
XC_GGA_K_PEARSON = 511 ! Pearson
XC_GGA_K_OL1 = 512 ! Ou-Yang and Levy v.1
XC_GGA_K_OL2 = 513 ! Ou-Yang and Levy v.2
XC_GGA_K_FR_B88 = 514 ! Fuentealba & Reyes (B88 version)
XC_GGA_K_FR_PW86 = 515 ! Fuentealba & Reyes (PW86 version)
XC_GGA_K_DK = 516 ! DePristo and Kress
XC_GGA_K_PERDEW = 517 ! Perdew
XC_GGA_K_VSK = 518 ! Vitos, Skriver, and Kollar
XC_GGA_K_VJKS = 519 ! Vitos, Johansson, Kollar, and Skriver
XC_GGA_K_ERNZERHOF = 520 ! Ernzerhof
XC_GGA_K_LC94 = 521 ! Lembarki & Chermette
XC_GGA_K_LLP = 522 ! Lee, Lee & Parr
XC_GGA_K_THAKKAR = 523 ! Thakkar 1992
XC_GGA_X_WPBEH = 524 ! short-range version of the PBE
XC_GGA_X_HJS_PBE = 525 ! HJS screened exchange PBE version
XC_GGA_X_HJS_PBE_SOL = 526 ! HJS screened exchange PBE_SOL version
XC_GGA_X_HJS_B88 = 527 ! HJS screened exchange B88 version
XC_GGA_X_HJS_B97X = 528 ! HJS screened exchange B97x version
XC_GGA_X_ITYH = 529 ! short-range recipe for exchange GGA functionals
XC_GGA_X_SFAT = 530 ! short-range recipe for exchange GGA functionals
XC_GGA_X_SG4 = 533 ! Semiclassical GGA at fourth order
XC_GGA_C_SG4 = 534 ! Semiclassical GGA at fourth order
XC_GGA_X_GG99 = 535 ! Gilbert and Gill 1999
XC_GGA_X_PBEpow = 539 ! PBE power
XC_GGA_X_KGG99 = 544 ! Gilbert and Gill 1999 (mixed)
XC_GGA_XC_HLE16 = 545 ! high local exchange 2016
XC_GGA_C_SCAN_E0 = 553 ! GGA component of SCAN
XC_GGA_C_GAPC = 555 ! GapC
XC_GGA_C_GAPLOC = 556 ! Gaploc
XC_GGA_C_ZVPBEINT = 557 ! another spin-dependent correction to PBEint
XC_GGA_C_ZVPBESOL = 558 ! another spin-dependent correction to PBEsol
XC_GGA_C_TM_LYP = 559 ! Takkar and McCarthy reparametrization
XC_GGA_C_TM_PBE = 560 ! Thakkar and McCarthy reparametrization
XC_GGA_C_W94 = 561 ! Wilson 94 (Eq. 25)
XC_GGA_C_CS1 = 565 ! A dynamical correlation functional
XC_GGA_X_B88M = 570 ! Becke 88 reoptimized to be used with mgga_c_tau1
XC_GGA_K_PBE3 = 595 ! Three parameter PBE-like expansion
XC_GGA_K_PBE4 = 596 ! Four parameter PBE-like expansion
XC_GGA_K_EXP4 = 597 ! Intermediate form between PBE3 and PBE4
XC_HYB_GGA_X_N12_SX = 81 ! N12-SX functional from Minnesota
XC_HYB_GGA_XC_B97_1p = 266 ! version of B97 by Cohen and Handy
XC_HYB_GGA_XC_PBE_MOL0 = 273 ! PBEmol0
XC_HYB_GGA_XC_PBE_SOL0 = 274 ! PBEsol0
XC_HYB_GGA_XC_PBEB0 = 275 ! PBEbeta0
XC_HYB_GGA_XC_PBE_MOLB0 = 276 ! PBEmolbeta0
XC_HYB_GGA_XC_PBE50 = 290 ! PBE0 with 50% exx
XC_HYB_GGA_XC_B3PW91 = 401 ! The original (ACM) hybrid of Becke
XC_HYB_GGA_XC_B3LYP = 402 ! The (in)famous B3LYP
XC_HYB_GGA_XC_B3P86 = 403 ! Perdew 86 hybrid similar to B3PW91
XC_HYB_GGA_XC_O3LYP = 404 ! hybrid using the optx functional
XC_HYB_GGA_XC_MPW1K = 405 ! mixture of mPW91 and PW91 optimized for kinetics
XC_HYB_GGA_XC_PBEH = 406 ! aka PBE0 or PBE1PBE
XC_HYB_GGA_XC_B97 = 407 ! Becke 97
XC_HYB_GGA_XC_B97_1 = 408 ! Becke 97-1
XC_HYB_GGA_XC_B97_2 = 410 ! Becke 97-2
XC_HYB_GGA_XC_X3LYP = 411 ! hybrid by Xu and Goddard
XC_HYB_GGA_XC_B1WC = 412 ! Becke 1-parameter mixture of WC and PBE
XC_HYB_GGA_XC_B97_K = 413 ! Boese-Martin for Kinetics
XC_HYB_GGA_XC_B97_3 = 414 ! Becke 97-3
XC_HYB_GGA_XC_MPW3PW = 415 ! mixture with the mPW functional
XC_HYB_GGA_XC_B1LYP = 416 ! Becke 1-parameter mixture of B88 and LYP
XC_HYB_GGA_XC_B1PW91 = 417 ! Becke 1-parameter mixture of B88 and PW91
XC_HYB_GGA_XC_MPW1PW = 418 ! Becke 1-parameter mixture of mPW91 and PW91
XC_HYB_GGA_XC_MPW3LYP = 419 ! mixture of mPW and LYP
XC_HYB_GGA_XC_SB98_1a = 420 ! Schmider-Becke 98 parameterization 1a
XC_HYB_GGA_XC_SB98_1b = 421 ! Schmider-Becke 98 parameterization 1b
XC_HYB_GGA_XC_SB98_1c = 422 ! Schmider-Becke 98 parameterization 1c
XC_HYB_GGA_XC_SB98_2a = 423 ! Schmider-Becke 98 parameterization 2a
XC_HYB_GGA_XC_SB98_2b = 424 ! Schmider-Becke 98 parameterization 2b
XC_HYB_GGA_XC_SB98_2c = 425 ! Schmider-Becke 98 parameterization 2c
XC_HYB_GGA_X_SOGGA11_X = 426 ! Hybrid based on SOGGA11 form
XC_HYB_GGA_XC_HSE03 = 427 ! the 2003 version of the screened hybrid HSE
XC_HYB_GGA_XC_HSE06 = 428 ! the 2006 version of the screened hybrid HSE
XC_HYB_GGA_XC_HJS_PBE = 429 ! HJS hybrid screened exchange PBE version
XC_HYB_GGA_XC_HJS_PBE_SOL = 430 ! HJS hybrid screened exchange PBE_SOL version
XC_HYB_GGA_XC_HJS_B88 = 431 ! HJS hybrid screened exchange B88 version
XC_HYB_GGA_XC_HJS_B97X = 432 ! HJS hybrid screened exchange B97x version
XC_HYB_GGA_XC_CAM_B3LYP = 433 ! CAM version of B3LYP
XC_HYB_GGA_XC_TUNED_CAM_B3LYP = 434 ! CAM version of B3LYP tuned for excitations
XC_HYB_GGA_XC_BHANDH = 435 ! Becke half-and-half
XC_HYB_GGA_XC_BHANDHLYP = 436 ! Becke half-and-half with B88 exchange
XC_HYB_GGA_XC_MB3LYP_RC04 = 437 ! B3LYP with RC04 LDA
XC_HYB_GGA_XC_MPWLYP1M = 453 ! MPW with 1 par. for metals/LYP
XC_HYB_GGA_XC_REVB3LYP = 454 ! Revised B3LYP
XC_HYB_GGA_XC_CAMY_BLYP = 455 ! BLYP with yukawa screening
XC_HYB_GGA_XC_PBE0_13 = 456 ! PBE0-1/3
XC_HYB_GGA_XC_B3LYPs = 459 ! B3LYP* functional
XC_HYB_GGA_XC_WB97 = 463 ! Chai and Head-Gordon
XC_HYB_GGA_XC_WB97X = 464 ! Chai and Head-Gordon
XC_HYB_GGA_XC_LRC_WPBEH = 465 ! Long-range corrected functional by Rorhdanz et al
XC_HYB_GGA_XC_WB97X_V = 466 ! Mardirossian and Head-Gordon
XC_HYB_GGA_XC_LCY_PBE = 467 ! PBE with yukawa screening
XC_HYB_GGA_XC_LCY_BLYP = 468 ! BLYP with yukawa screening
XC_HYB_GGA_XC_LC_VV10 = 469 ! Vydrov and Van Voorhis
XC_HYB_GGA_XC_CAMY_B3LYP = 470 ! B3LYP with Yukawa screening
XC_HYB_GGA_XC_WB97X_D = 471 ! Chai and Head-Gordon
XC_HYB_GGA_XC_HPBEINT = 472 ! hPBEint
XC_HYB_GGA_XC_LRC_WPBE = 473 ! Long-range corrected functional by Rorhdanz et al
XC_HYB_GGA_XC_B3LYP5 = 475 ! B3LYP with VWN functional 5 instead of RPA
XC_HYB_GGA_XC_EDF2 = 476 ! Empirical functional from Lin, George and Gill
XC_HYB_GGA_XC_CAP0 = 477 ! Correct Asymptotic Potential hybrid
XC_HYB_GGA_XC_LC_WPBE = 478 ! Long-range corrected functional by Vydrov and Scuseria
XC_HYB_GGA_XC_HSE12 = 479 ! HSE12 by Moussa, Schultz and Chelikowsky
XC_HYB_GGA_XC_HSE12S = 480 ! Short-range HSE12 by Moussa, Schultz, and Chelikowsky
XC_HYB_GGA_XC_HSE_SOL = 481 ! HSEsol functional by Schimka, Harl, and Kresse
XC_HYB_GGA_XC_CAM_QTP_01 = 482 ! CAM-QTP(01): CAM-B3LYP retuned using ionization potentials of water
XC_HYB_GGA_XC_MPW1LYP = 483 ! Becke 1-parameter mixture of mPW91 and LYP
XC_HYB_GGA_XC_MPW1PBE = 484 ! Becke 1-parameter mixture of mPW91 and PBE
XC_HYB_GGA_XC_KMLYP = 485 ! Kang-Musgrave hybrid
XC_HYB_GGA_XC_B5050LYP = 572 ! Like B3LYP but more exact exchange
XC_MGGA_C_DLDF = 37 ! Dispersionless Density Functional
XC_MGGA_XC_ZLP = 42 ! Zhao, Levy & Parr, Eq. (21)
XC_MGGA_XC_OTPSS_D = 64 ! oTPSS_D functional of Goerigk and Grimme
XC_MGGA_C_CS = 72 ! Colle and Salvetti
XC_MGGA_C_MN12_SX = 73 ! MN12-SX correlation functional from Minnesota
XC_MGGA_C_MN12_L = 74 ! MN12-L correlation functional from Minnesota
XC_MGGA_C_M11_L = 75 ! M11-L correlation functional from Minnesota
XC_MGGA_C_M11 = 76 ! M11 correlation functional from Minnesota
XC_MGGA_C_M08_SO = 77 ! M08-SO correlation functional from Minnesota
XC_MGGA_C_M08_HX = 78 ! M08-HX correlation functional from Minnesota
XC_MGGA_X_LTA = 201 ! Local tau approximation of Ernzerhof & Scuseria
XC_MGGA_X_TPSS = 202 ! Tao, Perdew, Staroverov & Scuseria exchange
XC_MGGA_X_M06_L = 203 ! M06-L exchange functional from Minnesota
XC_MGGA_X_GVT4 = 204 ! GVT4 from Van Voorhis and Scuseria
XC_MGGA_X_TAU_HCTH = 205 ! tau-HCTH from Boese and Handy
XC_MGGA_X_BR89 = 206 ! Becke-Roussel 89
XC_MGGA_X_BJ06 = 207 ! Becke & Johnson correction to Becke-Roussel 89
XC_MGGA_X_TB09 = 208 ! Tran & Blaha correction to Becke & Johnson
XC_MGGA_X_RPP09 = 209 ! Rasanen, Pittalis, and Proetto correction to Becke & Johnson
XC_MGGA_X_2D_PRHG07 = 210 ! Pittalis, Rasanen, Helbig, Gross Exchange Functional
XC_MGGA_X_2D_PRHG07_PRP10 = 211 ! PRGH07 with PRP10 correction
XC_MGGA_X_REVTPSS = 212 ! revised Tao, Perdew, Staroverov & Scuseria exchange
XC_MGGA_X_PKZB = 213 ! Perdew, Kurth, Zupan, and Blaha
XC_MGGA_X_MS0 = 221 ! MS exchange of Sun, Xiao, and Ruzsinszky
XC_MGGA_X_MS1 = 222 ! MS1 exchange of Sun, et al
XC_MGGA_X_MS2 = 223 ! MS2 exchange of Sun, et al
XC_MGGA_X_M11_L = 226 ! M11-L exchange functional from Minnesota
XC_MGGA_X_MN12_L = 227 ! MN12-L exchange functional from Minnesota
XC_MGGA_XC_CC06 = 229 ! Cancio and Chou 2006
XC_MGGA_X_MK00 = 230 ! Exchange for accurate virtual orbital energies
XC_MGGA_C_TPSS = 231 ! Tao, Perdew, Staroverov & Scuseria correlation
XC_MGGA_C_VSXC = 232 ! VSxc from Van Voorhis and Scuseria (correlation part)
XC_MGGA_C_M06_L = 233 ! M06-L correlation functional from Minnesota
XC_MGGA_C_M06_HF = 234 ! M06-HF correlation functional from Minnesota
XC_MGGA_C_M06 = 235 ! M06 correlation functional from Minnesota
XC_MGGA_C_M06_2X = 236 ! M06-2X correlation functional from Minnesota
XC_MGGA_C_M05 = 237 ! M05 correlation functional from Minnesota
XC_MGGA_C_M05_2X = 238 ! M05-2X correlation functional from Minnesota
XC_MGGA_C_PKZB = 239 ! Perdew, Kurth, Zupan, and Blaha
XC_MGGA_C_BC95 = 240 ! Becke correlation 95
XC_MGGA_C_REVTPSS = 241 ! revised TPSS correlation
XC_MGGA_XC_TPSSLYP1W = 242 ! Functionals fitted for water
XC_MGGA_X_MK00B = 243 ! Exchange for accurate virtual orbital energies (v. B)
XC_MGGA_X_BLOC = 244 ! functional with balanced localization
XC_MGGA_X_MODTPSS = 245 ! Modified Tao, Perdew, Staroverov & Scuseria exchange
XC_MGGA_C_TPSSLOC = 247 ! Semilocal dynamical correlation
XC_MGGA_X_MBEEF = 249 ! mBEEF exchange
XC_MGGA_X_MBEEFVDW = 250 ! mBEEF-vdW exchange
XC_MGGA_XC_B97M_V = 254 ! Mardirossian and Head-Gordon
XC_MGGA_X_MVS = 257 ! MVS exchange of Sun, Perdew, and Ruzsinszky
XC_MGGA_X_MN15_L = 260 ! MN15-L exhange functional from Minnesota
XC_MGGA_C_MN15_L = 261 ! MN15-L correlation functional from Minnesota
XC_MGGA_X_SCAN = 263 ! SCAN exchange of Sun, Ruzsinszky, and Perdew
XC_MGGA_C_SCAN = 267 ! SCAN correlation
XC_MGGA_C_MN15 = 269 ! MN15 correlation functional from Minnesota
XC_MGGA_X_B00 = 284 ! Becke 2000
XC_MGGA_XC_HLE17 = 288 ! high local exchange 2017
XC_MGGA_C_SCAN_RVV10 = 292 ! SCAN correlation + rVV10 correlation
XC_MGGA_X_REVM06_L = 293 ! revised M06-L exchange functional from Minnesota
XC_MGGA_C_REVM06_L = 294 ! Revised M06-L correlation functional from Minnesota
XC_MGGA_X_TM = 540 ! Tao and Mo 2016
XC_MGGA_X_VT84 = 541 ! meta-GGA version of VT{8,4} GGA
XC_MGGA_X_SA_TPSS = 542 ! TPSS with correct surface asymptotics
XC_MGGA_K_PC07 = 543 ! Perdew and Constantin 2007
XC_MGGA_C_KCIS = 562 ! Krieger, Chen, Iafrate, and Savin
XC_MGGA_XC_LP90 = 564 ! Lee & Parr, Eq. (56)
XC_MGGA_C_B88 = 571 ! Meta-GGA correlation by Becke
XC_MGGA_X_GX = 575 ! GX functional of Loos
XC_MGGA_X_PBE_GX = 576 ! PBE-GX functional of Loos
XC_MGGA_X_REVSCAN = 581 ! revised SCAN
XC_MGGA_C_REVSCAN = 582 ! revised SCAN correlation
XC_MGGA_C_SCAN_VV10 = 584 ! SCAN correlation + VV10 correlation
XC_MGGA_C_REVSCAN_VV10 = 585 ! revised SCAN correlation
XC_MGGA_X_BR89_EXPLICIT = 586 ! Becke-Roussel 89 with an explicit inversion of x(y)
XC_HYB_MGGA_X_DLDF = 36 ! Dispersionless Density Functional
XC_HYB_MGGA_X_MS2H = 224 ! MS2 hybrid exchange of Sun, et al
XC_HYB_MGGA_X_MN12_SX = 248 ! MN12-SX hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_SCAN0 = 264 ! SCAN hybrid exchange
XC_HYB_MGGA_X_MN15 = 268 ! MN15 hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_BMK = 279 ! Boese-Martin for kinetics
XC_HYB_MGGA_X_TAU_HCTH = 282 ! Hybrid version of tau-HCTH
XC_HYB_MGGA_X_M08_HX = 295 ! M08-HX exchange functional from Minnesota
XC_HYB_MGGA_X_M08_SO = 296 ! M08-SO exchange functional from Minnesota
XC_HYB_MGGA_X_M11 = 297 ! M11 hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_M05 = 438 ! M05 hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_M05_2X = 439 ! M05-2X hybrid exchange functional from Minnesota
XC_HYB_MGGA_XC_B88B95 = 440 ! Mixture of B88 with BC95 (B1B95)
XC_HYB_MGGA_XC_B86B95 = 441 ! Mixture of B86 with BC95
XC_HYB_MGGA_XC_PW86B95 = 442 ! Mixture of PW86 with BC95
XC_HYB_MGGA_XC_BB1K = 443 ! Mixture of B88 with BC95 from Zhao and Truhlar
XC_HYB_MGGA_X_M06_HF = 444 ! M06-HF hybrid exchange functional from Minnesota
XC_HYB_MGGA_XC_MPW1B95 = 445 ! Mixture of mPW91 with BC95 from Zhao and Truhlar
XC_HYB_MGGA_XC_MPWB1K = 446 ! Mixture of mPW91 with BC95 for kinetics
XC_HYB_MGGA_XC_X1B95 = 447 ! Mixture of X with BC95
XC_HYB_MGGA_XC_XB1K = 448 ! Mixture of X with BC95 for kinetics
XC_HYB_MGGA_X_M06 = 449 ! M06 hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_M06_2X = 450 ! M06-2X hybrid exchange functional from Minnesota
XC_HYB_MGGA_XC_PW6B95 = 451 ! Mixture of PW91 with BC95 from Zhao and Truhlar
XC_HYB_MGGA_XC_PWB6K = 452 ! Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
XC_HYB_MGGA_XC_TPSSH = 457 ! TPSS hybrid
XC_HYB_MGGA_XC_REVTPSSH = 458 ! revTPSS hybrid
XC_HYB_MGGA_X_MVSH = 474 ! MVSh hybrid
XC_HYB_MGGA_XC_WB97M_V = 531 ! Mardirossian and Head-Gordon
XC_HYB_MGGA_XC_B0KCIS = 563 ! Hybrid based on KCIS
XC_HYB_MGGA_XC_MPW1KCIS = 566 ! Modified Perdew-Wang + KCIS hybrid
XC_HYB_MGGA_XC_MPWKCIS1K = 567 ! Modified Perdew-Wang + KCIS hybrid with more exact exchange
XC_HYB_MGGA_XC_PBE1KCIS = 568 ! Perdew-Burke-Ernzerhof + KCIS hybrid
XC_HYB_MGGA_XC_TPSS1KCIS = 569 ! TPSS hybrid with KCIS correlation
XC_HYB_MGGA_X_REVSCAN0 = 583 ! revised SCAN hybrid exchange
XC_HYB_MGGA_XC_B98 = 598 ! Becke 98