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quantum-espresso/Modules/libxc_funcs.f90

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module libxc_funcs_m
implicit none
public
integer, parameter :: XC_LDA_X = 1 ! Exchange
integer, parameter :: XC_LDA_C_WIGNER = 2 ! Wigner parametrization
integer, parameter :: XC_LDA_C_RPA = 3 ! Random Phase Approximation
integer, parameter :: XC_LDA_C_HL = 4 ! Hedin & Lundqvist
integer, parameter :: XC_LDA_C_GL = 5 ! Gunnarson & Lundqvist
integer, parameter :: XC_LDA_C_XALPHA = 6 ! Slater Xalpha
integer, parameter :: XC_LDA_C_VWN = 7 ! Vosko, Wilk, & Nussair (5)
integer, parameter :: XC_LDA_C_VWN_RPA = 8 ! Vosko, Wilk, & Nussair (RPA)
integer, parameter :: XC_LDA_C_PZ = 9 ! Perdew & Zunger
integer, parameter :: XC_LDA_C_PZ_MOD = 10 ! Perdew & Zunger (Modified)
integer, parameter :: XC_LDA_C_OB_PZ = 11 ! Ortiz & Ballone (PZ)
integer, parameter :: XC_LDA_C_PW = 12 ! Perdew & Wang
integer, parameter :: XC_LDA_C_PW_MOD = 13 ! Perdew & Wang (Modified)
integer, parameter :: XC_LDA_C_OB_PW = 14 ! Ortiz & Ballone (PW)
integer, parameter :: XC_LDA_C_2D_AMGB = 15 ! Attaccalite et al
integer, parameter :: XC_LDA_C_2D_PRM = 16 ! Pittalis, Rasanen & Marques correlation in 2D
integer, parameter :: XC_LDA_C_vBH = 17 ! von Barth & Hedin
integer, parameter :: XC_LDA_C_1D_CSC = 18 ! Casula, Sorella, and Senatore 1D correlation
integer, parameter :: XC_LDA_X_2D = 19 ! Exchange in 2D
integer, parameter :: XC_LDA_XC_TETER93 = 20 ! Teter 93 parametrization
integer, parameter :: XC_LDA_X_1D = 21 ! Exchange in 1D
integer, parameter :: XC_LDA_C_ML1 = 22 ! Modified LSD (version 1) of Proynov and Salahub
integer, parameter :: XC_LDA_C_ML2 = 23 ! Modified LSD (version 2) of Proynov and Salahub
integer, parameter :: XC_LDA_C_GOMBAS = 24 ! Gombas parametrization
integer, parameter :: XC_LDA_C_PW_RPA = 25 ! Perdew & Wang fit of the RPA
integer, parameter :: XC_LDA_C_1D_LOOS = 26 ! P-F Loos correlation LDA
integer, parameter :: XC_LDA_C_RC04 = 27 ! Ragot-Cortona
integer, parameter :: XC_LDA_C_VWN_1 = 28 ! Vosko, Wilk, & Nussair (1)
integer, parameter :: XC_LDA_C_VWN_2 = 29 ! Vosko, Wilk, & Nussair (2)
integer, parameter :: XC_LDA_C_VWN_3 = 30 ! Vosko, Wilk, & Nussair (3)
integer, parameter :: XC_LDA_C_VWN_4 = 31 ! Vosko, Wilk, & Nussair (4)
integer, parameter :: XC_LDA_K_TF = 50 ! Thomas-Fermi kinetic energy functional
integer, parameter :: XC_LDA_K_LP = 51 ! Lee and Parr Gaussian ansatz
integer, parameter :: XC_GGA_C_Q2D = 47 ! Chiodo et al
integer, parameter :: XC_GGA_X_Q2D = 48 ! Chiodo et al
integer, parameter :: XC_GGA_X_PBE_MOL = 49 ! Del Campo, Gazquez, Trickey and Vela (PBE-like)
integer, parameter :: XC_GGA_K_TFVW = 52 ! Thomas-Fermi plus von Weiszaecker correction
integer, parameter :: XC_GGA_K_REVAPBEINT = 53 ! interpolated version of REVAPBE
integer, parameter :: XC_GGA_K_APBEINT = 54 ! interpolated version of APBE
integer, parameter :: XC_GGA_K_REVAPBE = 55 ! revised APBE
integer, parameter :: XC_GGA_X_AK13 = 56 ! Armiento & Kuemmel 2013
integer, parameter :: XC_GGA_K_MEYER = 57 ! Meyer, Wang, and Young
integer, parameter :: XC_GGA_X_LV_RPW86 = 58 ! Berland and Hyldgaard
integer, parameter :: XC_GGA_X_PBE_TCA = 59 ! PBE revised by Tognetti et al
integer, parameter :: XC_GGA_X_PBEINT = 60 ! PBE for hybrid interfaces
integer, parameter :: XC_GGA_C_ZPBEINT = 61 ! spin-dependent gradient correction to PBEint
integer, parameter :: XC_GGA_C_PBEINT = 62 ! PBE for hybrid interfaces
integer, parameter :: XC_GGA_C_ZPBESOL = 63 ! spin-dependent gradient correction to PBEsol
integer, parameter :: XC_GGA_XC_OPBE_D = 65 ! oPBE_D functional of Goerigk and Grimme
integer, parameter :: XC_GGA_XC_OPWLYP_D = 66 ! oPWLYP-D functional of Goerigk and Grimme
integer, parameter :: XC_GGA_XC_OBLYP_D = 67 ! oBLYP-D functional of Goerigk and Grimme
integer, parameter :: XC_GGA_X_VMT84_GE = 68 ! VMT{8,4} with constraint satisfaction with mu = mu_GE
integer, parameter :: XC_GGA_X_VMT84_PBE = 69 ! VMT{8,4} with constraint satisfaction with mu = mu_PBE
integer, parameter :: XC_GGA_X_VMT_GE = 70 ! Vela, Medel, and Trickey with mu = mu_GE
integer, parameter :: XC_GGA_X_VMT_PBE = 71 ! Vela, Medel, and Trickey with mu = mu_PBE
integer, parameter :: XC_GGA_C_N12_SX = 79 ! N12-SX functional from Minnesota
integer, parameter :: XC_GGA_C_N12 = 80 ! N12 functional from Minnesota
integer, parameter :: XC_GGA_X_N12 = 82 ! N12 functional from Minnesota
integer, parameter :: XC_GGA_C_VPBE = 83 ! variant PBE
integer, parameter :: XC_GGA_C_OP_XALPHA = 84 ! one-parameter progressive functional (XALPHA version)
integer, parameter :: XC_GGA_C_OP_G96 = 85 ! one-parameter progressive functional (G96 version)
integer, parameter :: XC_GGA_C_OP_PBE = 86 ! one-parameter progressive functional (PBE version)
integer, parameter :: XC_GGA_C_OP_B88 = 87 ! one-parameter progressive functional (B88 version)
integer, parameter :: XC_GGA_C_FT97 = 88 ! Filatov & Thiel correlation
integer, parameter :: XC_GGA_C_SPBE = 89 ! PBE correlation to be used with the SSB exchange
integer, parameter :: XC_GGA_X_SSB_SW = 90 ! Swarta, Sola and Bickelhaupt correction to PBE
integer, parameter :: XC_GGA_X_SSB = 91 ! Swarta, Sola and Bickelhaupt
integer, parameter :: XC_GGA_X_SSB_D = 92 ! Swarta, Sola and Bickelhaupt dispersion
integer, parameter :: XC_GGA_XC_HCTH_407P = 93 ! HCTH/407+
integer, parameter :: XC_GGA_XC_HCTH_P76 = 94 ! HCTH p=7/6
integer, parameter :: XC_GGA_XC_HCTH_P14 = 95 ! HCTH p=1/4
integer, parameter :: XC_GGA_XC_B97_GGA1 = 96 ! Becke 97 GGA-1
integer, parameter :: XC_GGA_XC_HCTH_A = 97 ! HCTH-A
integer, parameter :: XC_GGA_X_BPCCAC = 98 ! BPCCAC (GRAC for the energy)
integer, parameter :: XC_GGA_C_REVTCA = 99 ! Tognetti, Cortona, Adamo (revised)
integer, parameter :: XC_GGA_C_TCA = 100 ! Tognetti, Cortona, Adamo
integer, parameter :: XC_GGA_X_PBE = 101 ! Perdew, Burke & Ernzerhof exchange
integer, parameter :: XC_GGA_X_PBE_R = 102 ! Perdew, Burke & Ernzerhof exchange (revised)
integer, parameter :: XC_GGA_X_B86 = 103 ! Becke 86 Xalfa,beta,gamma
integer, parameter :: XC_GGA_X_HERMAN = 104 ! Herman et al original GGA
integer, parameter :: XC_GGA_X_B86_MGC = 105 ! Becke 86 Xalfa,beta,gamma (with mod. grad. correction)
integer, parameter :: XC_GGA_X_B88 = 106 ! Becke 88
integer, parameter :: XC_GGA_X_G96 = 107 ! Gill 96
integer, parameter :: XC_GGA_X_PW86 = 108 ! Perdew & Wang 86
integer, parameter :: XC_GGA_X_PW91 = 109 ! Perdew & Wang 91
integer, parameter :: XC_GGA_X_OPTX = 110 ! Handy & Cohen OPTX 01
integer, parameter :: XC_GGA_X_DK87_R1 = 111 ! dePristo & Kress 87 (version R1)
integer, parameter :: XC_GGA_X_DK87_R2 = 112 ! dePristo & Kress 87 (version R2)
integer, parameter :: XC_GGA_X_LG93 = 113 ! Lacks & Gordon 93
integer, parameter :: XC_GGA_X_FT97_A = 114 ! Filatov & Thiel 97 (version A)
integer, parameter :: XC_GGA_X_FT97_B = 115 ! Filatov & Thiel 97 (version B)
integer, parameter :: XC_GGA_X_PBE_SOL = 116 ! Perdew, Burke & Ernzerhof exchange (solids)
integer, parameter :: XC_GGA_X_RPBE = 117 ! Hammer, Hansen & Norskov (PBE-like)
integer, parameter :: XC_GGA_X_WC = 118 ! Wu & Cohen
integer, parameter :: XC_GGA_X_MPW91 = 119 ! Modified form of PW91 by Adamo & Barone
integer, parameter :: XC_GGA_X_AM05 = 120 ! Armiento & Mattsson 05 exchange
integer, parameter :: XC_GGA_X_PBEA = 121 ! Madsen (PBE-like)
integer, parameter :: XC_GGA_X_MPBE = 122 ! Adamo & Barone modification to PBE
integer, parameter :: XC_GGA_X_XPBE = 123 ! xPBE reparametrization by Xu & Goddard
integer, parameter :: XC_GGA_X_2D_B86_MGC = 124 ! Becke 86 MGC for 2D systems
integer, parameter :: XC_GGA_X_BAYESIAN = 125 ! Bayesian best fit for the enhancement factor
integer, parameter :: XC_GGA_X_PBE_JSJR = 126 ! JSJR reparametrization by Pedroza, Silva & Capelle
integer, parameter :: XC_GGA_X_2D_B88 = 127 ! Becke 88 in 2D
integer, parameter :: XC_GGA_X_2D_B86 = 128 ! Becke 86 Xalfa,beta,gamma
integer, parameter :: XC_GGA_X_2D_PBE = 129 ! Perdew, Burke & Ernzerhof exchange in 2D
integer, parameter :: XC_GGA_C_PBE = 130 ! Perdew, Burke & Ernzerhof correlation
integer, parameter :: XC_GGA_C_LYP = 131 ! Lee, Yang & Parr
integer, parameter :: XC_GGA_C_P86 = 132 ! Perdew 86
integer, parameter :: XC_GGA_C_PBE_SOL = 133 ! Perdew, Burke & Ernzerhof correlation SOL
integer, parameter :: XC_GGA_C_PW91 = 134 ! Perdew & Wang 91
integer, parameter :: XC_GGA_C_AM05 = 135 ! Armiento & Mattsson 05 correlation
integer, parameter :: XC_GGA_C_XPBE = 136 ! xPBE reparametrization by Xu & Goddard
integer, parameter :: XC_GGA_C_LM = 137 ! Langreth and Mehl correlation
integer, parameter :: XC_GGA_C_PBE_JRGX = 138 ! JRGX reparametrization by Pedroza, Silva & Capelle
integer, parameter :: XC_GGA_X_OPTB88_VDW = 139 ! Becke 88 reoptimized to be used with vdW functional of Dion et al
integer, parameter :: XC_GGA_X_PBEK1_VDW = 140 ! PBE reparametrization for vdW
integer, parameter :: XC_GGA_X_OPTPBE_VDW = 141 ! PBE reparametrization for vdW
integer, parameter :: XC_GGA_X_RGE2 = 142 ! Regularized PBE
integer, parameter :: XC_GGA_C_RGE2 = 143 ! Regularized PBE
integer, parameter :: XC_GGA_X_RPW86 = 144 ! refitted Perdew & Wang 86
integer, parameter :: XC_GGA_X_KT1 = 145 ! Keal and Tozer version 1
integer, parameter :: XC_GGA_XC_KT2 = 146 ! Keal and Tozer version 2
integer, parameter :: XC_GGA_C_WL = 147 ! Wilson & Levy
integer, parameter :: XC_GGA_C_WI = 148 ! Wilson & Ivanov
integer, parameter :: XC_GGA_X_MB88 = 149 ! Modified Becke 88 for proton transfer
integer, parameter :: XC_GGA_X_SOGGA = 150 ! Second-order generalized gradient approximation
integer, parameter :: XC_GGA_X_SOGGA11 = 151 ! Second-order generalized gradient approximation 2011
integer, parameter :: XC_GGA_C_SOGGA11 = 152 ! Second-order generalized gradient approximation 2011
integer, parameter :: XC_GGA_C_WI0 = 153 ! Wilson & Ivanov initial version
integer, parameter :: XC_GGA_XC_TH1 = 154 ! Tozer and Handy v. 1
integer, parameter :: XC_GGA_XC_TH2 = 155 ! Tozer and Handy v. 2
integer, parameter :: XC_GGA_XC_TH3 = 156 ! Tozer and Handy v. 3
integer, parameter :: XC_GGA_XC_TH4 = 157 ! Tozer and Handy v. 4
integer, parameter :: XC_GGA_X_C09X = 158 ! C09x to be used with the VdW of Rutgers-Chalmers
integer, parameter :: XC_GGA_C_SOGGA11_X = 159 ! To be used with hyb_gga_x_SOGGA11-X
integer, parameter :: XC_GGA_X_LB = 160 ! van Leeuwen & Baerends
integer, parameter :: XC_GGA_XC_HCTH_93 = 161 ! HCTH functional fitted to 93 molecules
integer, parameter :: XC_GGA_XC_HCTH_120 = 162 ! HCTH functional fitted to 120 molecules
integer, parameter :: XC_GGA_XC_HCTH_147 = 163 ! HCTH functional fitted to 147 molecules
integer, parameter :: XC_GGA_XC_HCTH_407 = 164 ! HCTH functional fitted to 407 molecules
integer, parameter :: XC_GGA_XC_EDF1 = 165 ! Empirical functionals from Adamson, Gill, and Pople
integer, parameter :: XC_GGA_XC_XLYP = 166 ! XLYP functional
integer, parameter :: XC_GGA_XC_B97 = 167 ! Becke 97
integer, parameter :: XC_GGA_XC_B97_1 = 168 ! Becke 97-1
integer, parameter :: XC_GGA_XC_B97_2 = 169 ! Becke 97-2
integer, parameter :: XC_GGA_XC_B97_D = 170 ! Grimme functional to be used with C6 vdW term
integer, parameter :: XC_GGA_XC_B97_K = 171 ! Boese-Martin for Kinetics
integer, parameter :: XC_GGA_XC_B97_3 = 172 ! Becke 97-3
integer, parameter :: XC_GGA_XC_PBE1W = 173 ! Functionals fitted for water
integer, parameter :: XC_GGA_XC_MPWLYP1W = 174 ! Functionals fitted for water
integer, parameter :: XC_GGA_XC_PBELYP1W = 175 ! Functionals fitted for water
integer, parameter :: XC_GGA_XC_SB98_1a = 176 ! Schmider-Becke 98 parameterization 1a
integer, parameter :: XC_GGA_XC_SB98_1b = 177 ! Schmider-Becke 98 parameterization 1b
integer, parameter :: XC_GGA_XC_SB98_1c = 178 ! Schmider-Becke 98 parameterization 1c
integer, parameter :: XC_GGA_XC_SB98_2a = 179 ! Schmider-Becke 98 parameterization 2a
integer, parameter :: XC_GGA_XC_SB98_2b = 180 ! Schmider-Becke 98 parameterization 2b
integer, parameter :: XC_GGA_XC_SB98_2c = 181 ! Schmider-Becke 98 parameterization 2c
integer, parameter :: XC_GGA_X_LBM = 182 ! van Leeuwen & Baerends modified
integer, parameter :: XC_GGA_X_OL2 = 183 ! Exchange form based on Ou-Yang and Levy v.2
integer, parameter :: XC_GGA_X_APBE = 184 ! mu fixed from the semiclassical neutral atom
integer, parameter :: XC_GGA_K_APBE = 185 ! mu fixed from the semiclassical neutral atom
integer, parameter :: XC_GGA_C_APBE = 186 ! mu fixed from the semiclassical neutral atom
integer, parameter :: XC_GGA_K_TW1 = 187 ! Tran and Wesolowski set 1 (Table II)
integer, parameter :: XC_GGA_K_TW2 = 188 ! Tran and Wesolowski set 2 (Table II)
integer, parameter :: XC_GGA_K_TW3 = 189 ! Tran and Wesolowski set 3 (Table II)
integer, parameter :: XC_GGA_K_TW4 = 190 ! Tran and Wesolowski set 4 (Table II)
integer, parameter :: XC_GGA_X_HTBS = 191 ! Haas, Tran, Blaha, and Schwarz
integer, parameter :: XC_GGA_X_AIRY = 192 ! Constantin et al based on the Airy gas
integer, parameter :: XC_GGA_X_LAG = 193 ! Local Airy Gas
integer, parameter :: XC_GGA_XC_MOHLYP = 194 ! Functional for organometallic chemistry
integer, parameter :: XC_GGA_XC_MOHLYP2 = 195 ! Functional for barrier heights
integer, parameter :: XC_GGA_XC_TH_FL = 196 ! Tozer and Handy v. FL
integer, parameter :: XC_GGA_XC_TH_FC = 197 ! Tozer and Handy v. FC
integer, parameter :: XC_GGA_XC_TH_FCFO = 198 ! Tozer and Handy v. FCFO
integer, parameter :: XC_GGA_XC_TH_FCO = 199 ! Tozer and Handy v. FCO
integer, parameter :: XC_GGA_C_OPTC = 200 ! Optimized correlation functional of Cohen and Handy
integer, parameter :: XC_GGA_K_VW = 500 ! von Weiszaecker functional
integer, parameter :: XC_GGA_K_GE2 = 501 ! Second-order gradient expansion (l = 1/9)
integer, parameter :: XC_GGA_K_GOLDEN = 502 ! TF-lambda-vW form by Golden (l = 13/45)
integer, parameter :: XC_GGA_K_YT65 = 503 ! TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
integer, parameter :: XC_GGA_K_BALTIN = 504 ! TF-lambda-vW form by Baltin (l = 5/9)
integer, parameter :: XC_GGA_K_LIEB = 505 ! TF-lambda-vW form by Lieb (l = 0.185909191)
integer, parameter :: XC_GGA_K_ABSP1 = 506 ! gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
integer, parameter :: XC_GGA_K_ABSP2 = 507 ! gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
integer, parameter :: XC_GGA_K_GR = 508 ! gamma-TFvW form by Gázquez and Robles
integer, parameter :: XC_GGA_K_LUDENA = 509 ! gamma-TFvW form by Ludeña
integer, parameter :: XC_GGA_K_GP85 = 510 ! gamma-TFvW form by Ghosh and Parr
integer, parameter :: XC_GGA_K_PEARSON = 511 ! Pearson
integer, parameter :: XC_GGA_K_OL1 = 512 ! Ou-Yang and Levy v.1
integer, parameter :: XC_GGA_K_OL2 = 513 ! Ou-Yang and Levy v.2
integer, parameter :: XC_GGA_K_FR_B88 = 514 ! Fuentealba & Reyes (B88 version)
integer, parameter :: XC_GGA_K_FR_PW86 = 515 ! Fuentealba & Reyes (PW86 version)
integer, parameter :: XC_GGA_K_DK = 516 ! DePristo and Kress
integer, parameter :: XC_GGA_K_PERDEW = 517 ! Perdew
integer, parameter :: XC_GGA_K_VSK = 518 ! Vitos, Skriver, and Kollar
integer, parameter :: XC_GGA_K_VJKS = 519 ! Vitos, Johansson, Kollar, and Skriver
integer, parameter :: XC_GGA_K_ERNZERHOF = 520 ! Ernzerhof
integer, parameter :: XC_GGA_K_LC94 = 521 ! Lembarki & Chermette
integer, parameter :: XC_GGA_K_LLP = 522 ! Lee, Lee & Parr
integer, parameter :: XC_GGA_K_THAKKAR = 523 ! Thakkar 1992
integer, parameter :: XC_GGA_X_WPBEH = 524 ! short-range version of the PBE
integer, parameter :: XC_GGA_X_HJS_PBE = 525 ! HJS screened exchange PBE version
integer, parameter :: XC_GGA_X_HJS_PBE_SOL = 526 ! HJS screened exchange PBE_SOL version
integer, parameter :: XC_GGA_X_HJS_B88 = 527 ! HJS screened exchange B88 version
integer, parameter :: XC_GGA_X_HJS_B97X = 528 ! HJS screened exchange B97x version
integer, parameter :: XC_GGA_X_ITYH = 529 ! short-range recipe for exchange GGA functionals
integer, parameter :: XC_GGA_X_SFAT = 530 ! short-range recipe for exchange GGA functionals
integer, parameter :: XC_HYB_GGA_X_N12_SX = 81 ! N12-SX functional from Minnesota
integer, parameter :: XC_HYB_GGA_XC_B3PW91 = 401 ! The original (ACM) hybrid of Becke
integer, parameter :: XC_HYB_GGA_XC_B3LYP = 402 ! The (in)famous B3LYP
integer, parameter :: XC_HYB_GGA_XC_B3P86 = 403 ! Perdew 86 hybrid similar to B3PW91
integer, parameter :: XC_HYB_GGA_XC_O3LYP = 404 ! hybrid using the optx functional
integer, parameter :: XC_HYB_GGA_XC_mPW1K = 405 ! mixture of mPW91 and PW91 optimized for kinetics
integer, parameter :: XC_HYB_GGA_XC_PBEH = 406 ! aka PBE0 or PBE1PBE
integer, parameter :: XC_HYB_GGA_XC_B97 = 407 ! Becke 97
integer, parameter :: XC_HYB_GGA_XC_B97_1 = 408 ! Becke 97-1
integer, parameter :: XC_HYB_GGA_XC_B97_2 = 410 ! Becke 97-2
integer, parameter :: XC_HYB_GGA_XC_X3LYP = 411 ! maybe the best hybrid
integer, parameter :: XC_HYB_GGA_XC_B1WC = 412 ! Becke 1-parameter mixture of WC and PBE
integer, parameter :: XC_HYB_GGA_XC_B97_K = 413 ! Boese-Martin for Kinetics
integer, parameter :: XC_HYB_GGA_XC_B97_3 = 414 ! Becke 97-3
integer, parameter :: XC_HYB_GGA_XC_MPW3PW = 415 ! mixture with the mPW functional
integer, parameter :: XC_HYB_GGA_XC_B1LYP = 416 ! Becke 1-parameter mixture of B88 and LYP
integer, parameter :: XC_HYB_GGA_XC_B1PW91 = 417 ! Becke 1-parameter mixture of B88 and PW91
integer, parameter :: XC_HYB_GGA_XC_mPW1PW = 418 ! Becke 1-parameter mixture of mPW91 and PW91
integer, parameter :: XC_HYB_GGA_XC_MPW3LYP = 419 ! mixture of mPW and LYP
integer, parameter :: XC_HYB_GGA_XC_SB98_1a = 420 ! Schmider-Becke 98 parameterization 1a
integer, parameter :: XC_HYB_GGA_XC_SB98_1b = 421 ! Schmider-Becke 98 parameterization 1b
integer, parameter :: XC_HYB_GGA_XC_SB98_1c = 422 ! Schmider-Becke 98 parameterization 1c
integer, parameter :: XC_HYB_GGA_XC_SB98_2a = 423 ! Schmider-Becke 98 parameterization 2a
integer, parameter :: XC_HYB_GGA_XC_SB98_2b = 424 ! Schmider-Becke 98 parameterization 2b
integer, parameter :: XC_HYB_GGA_XC_SB98_2c = 425 ! Schmider-Becke 98 parameterization 2c
integer, parameter :: XC_HYB_GGA_X_SOGGA11_X = 426 ! Hybrid based on SOGGA11 form
integer, parameter :: XC_HYB_GGA_XC_HSE03 = 427 ! the 2003 version of the screened hybrid HSE
integer, parameter :: XC_HYB_GGA_XC_HSE06 = 428 ! the 2006 version of the screened hybrid HSE
integer, parameter :: XC_HYB_GGA_XC_HJS_PBE = 429 ! HJS hybrid screened exchange PBE version
integer, parameter :: XC_HYB_GGA_XC_HJS_PBE_SOL = 430 ! HJS hybrid screened exchange PBE_SOL version
integer, parameter :: XC_HYB_GGA_XC_HJS_B88 = 431 ! HJS hybrid screened exchange B88 version
integer, parameter :: XC_HYB_GGA_XC_HJS_B97X = 432 ! HJS hybrid screened exchange B97x version
integer, parameter :: XC_HYB_GGA_XC_CAM_B3LYP = 433 ! CAM version of B3LYP
integer, parameter :: XC_HYB_GGA_XC_TUNED_CAM_B3LYP = 434 ! CAM version of B3LYP tunes for excitations
integer, parameter :: XC_HYB_GGA_XC_BHANDH = 435 ! Becke half-and-half
integer, parameter :: XC_HYB_GGA_XC_BHANDHLYP = 436 ! Becke half-and-half with B88 exchange
integer, parameter :: XC_HYB_GGA_XC_MB3LYP_RC04 = 437 ! B3LYP with RC04 LDA
integer, parameter :: XC_HYB_GGA_XC_MPWLYP1M = 453 ! MPW with 1 par. for metals/LYP
integer, parameter :: XC_HYB_GGA_XC_REVB3LYP = 454 ! Revised B3LYP
integer, parameter :: XC_HYB_GGA_XC_CAMY_BLYP = 455 ! BLYP with yukawa screening
integer, parameter :: XC_HYB_GGA_XC_PBE0_13 = 456 ! PBE0-1/3
integer, parameter :: XC_MGGA_XC_OTPSS_D = 64 ! oTPSS_D functional of Goerigk and Grimme
integer, parameter :: XC_MGGA_C_CS = 72 ! Colle and Salvetti
integer, parameter :: XC_MGGA_C_MN12_SX = 73 ! MN12-SX functional of Minnesota
integer, parameter :: XC_MGGA_C_MN12_L = 74 ! MN12-L functional of Minnesota
integer, parameter :: XC_MGGA_C_M11_L = 75 ! M11-L functional of Minnesota
integer, parameter :: XC_MGGA_C_M11 = 76 ! M11 functional of Minnesota
integer, parameter :: XC_MGGA_C_M08_SO = 77 ! M08-SO functional of Minnesota
integer, parameter :: XC_MGGA_C_M08_HX = 78 ! M08-HX functional of Minnesota
integer, parameter :: XC_MGGA_X_LTA = 201 ! Local tau approximation of Ernzerhof & Scuseria
integer, parameter :: XC_MGGA_X_TPSS = 202 ! Perdew, Tao, Staroverov & Scuseria exchange
integer, parameter :: XC_MGGA_X_M06_L = 203 ! M06-Local functional of Minnesota
integer, parameter :: XC_MGGA_X_GVT4 = 204 ! GVT4 from Van Voorhis and Scuseria
integer, parameter :: XC_MGGA_X_TAU_HCTH = 205 ! tau-HCTH from Boese and Handy
integer, parameter :: XC_MGGA_X_BR89 = 206 ! Becke-Roussel 89
integer, parameter :: XC_MGGA_X_BJ06 = 207 ! Becke & Johnson correction to Becke-Roussel 89
integer, parameter :: XC_MGGA_X_TB09 = 208 ! Tran & Blaha correction to Becke & Johnson
integer, parameter :: XC_MGGA_X_RPP09 = 209 ! Rasanen, Pittalis, and Proetto correction to Becke & Johnson
integer, parameter :: XC_MGGA_X_2D_PRHG07 = 210 ! Pittalis, Rasanen, Helbig, Gross Exchange Functional
integer, parameter :: XC_MGGA_X_2D_PRHG07_PRP10 = 211 ! PRGH07 with PRP10 correction
integer, parameter :: XC_MGGA_X_REVTPSS = 212 ! revised Perdew, Tao, Staroverov & Scuseria exchange
integer, parameter :: XC_MGGA_X_PKZB = 213 ! Perdew, Kurth, Zupan, and Blaha
integer, parameter :: XC_MGGA_X_M05 = 214 ! M05 functional of Minnesota
integer, parameter :: XC_MGGA_X_M05_2X = 215 ! M05-2X functional of Minnesota
integer, parameter :: XC_MGGA_X_M06_HF = 216 ! M06-HF functional of Minnesota
integer, parameter :: XC_MGGA_X_M06 = 217 ! M06 functional of Minnesota
integer, parameter :: XC_MGGA_X_M06_2X = 218 ! M06-2X functional of Minnesota
integer, parameter :: XC_MGGA_X_M08_HX = 219 ! M08-HX functional of Minnesota
integer, parameter :: XC_MGGA_X_M08_SO = 220 ! M08-SO functional of Minnesota
integer, parameter :: XC_MGGA_X_MS0 = 221 ! MS exchange of Sun, Xiao, and Ruzsinszky
integer, parameter :: XC_MGGA_X_MS1 = 222 ! MS1 exchange of Sun, et al
integer, parameter :: XC_MGGA_X_MS2 = 223 ! MS2 exchange of Sun, et al
integer, parameter :: XC_MGGA_X_MS2H = 224 ! MS2 hybrid exchange of Sun, et al
integer, parameter :: XC_MGGA_X_M11_L = 226 ! M11-L functional of Minnesota
integer, parameter :: XC_MGGA_X_MN12_L = 227 ! MN12-L functional from Minnesota
integer, parameter :: XC_MGGA_X_MN12_SX = 228 ! MN12-SX functional from Minnesota
integer, parameter :: XC_MGGA_C_CC06 = 229 ! Cancio and Chou 2006
integer, parameter :: XC_MGGA_X_MK00 = 230 ! Exchange for accurate virtual orbital energies
integer, parameter :: XC_MGGA_C_TPSS = 231 ! Perdew, Tao, Staroverov & Scuseria correlation
integer, parameter :: XC_MGGA_C_VSXC = 232 ! VSxc from Van Voorhis and Scuseria (correlation part)
integer, parameter :: XC_MGGA_C_M06_L = 233 ! M06-Local functional of Minnesota
integer, parameter :: XC_MGGA_C_M06_HF = 234 ! M06-HF functional of Minnesota
integer, parameter :: XC_MGGA_C_M06 = 235 ! M06 functional of Minnesota
integer, parameter :: XC_MGGA_C_M06_2X = 236 ! M06-2X functional of Minnesota
integer, parameter :: XC_MGGA_C_M05 = 237 ! M05 functional of Minnesota
integer, parameter :: XC_MGGA_C_M05_2X = 238 ! M05-2X functional of Minnesota
integer, parameter :: XC_MGGA_C_PKZB = 239 ! Perdew, Kurth, Zupan, and Blaha
integer, parameter :: XC_MGGA_C_BC95 = 240 ! Becke correlation 95
integer, parameter :: XC_MGGA_C_REVTPSS = 241 ! revised TPSS correlation
integer, parameter :: XC_MGGA_XC_TPSSLYP1W = 242 ! Functionals fitted for water
integer, parameter :: XC_MGGA_X_MK00B = 243 ! Exchange for accurate virtual orbital energies (v. B)
integer, parameter :: XC_MGGA_X_BLOC = 244 ! functional with balanced localization
integer, parameter :: XC_MGGA_X_MODTPSS = 245 ! Modified Perdew, Tao, Staroverov & Scuseria exchange
integer, parameter :: XC_HYB_MGGA_X_M11 = 225 ! M11 functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_M05 = 438 ! M05 functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_M05_2X = 439 ! M05-2X functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_B88B95 = 440 ! Mixture of B88 with BC95 (B1B95)
integer, parameter :: XC_HYB_MGGA_XC_B86B95 = 441 ! Mixture of B86 with BC95
integer, parameter :: XC_HYB_MGGA_XC_PW86B95 = 442 ! Mixture of PW86 with BC95
integer, parameter :: XC_HYB_MGGA_XC_BB1K = 443 ! Mixture of B88 with BC95 from Zhao and Truhlar
integer, parameter :: XC_HYB_MGGA_XC_M06_HF = 444 ! M06-HF functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_MPW1B95 = 445 ! Mixture of mPW91 with BC95 from Zhao and Truhlar
integer, parameter :: XC_HYB_MGGA_XC_MPWB1K = 446 ! Mixture of mPW91 with BC95 for kinetics
integer, parameter :: XC_HYB_MGGA_XC_X1B95 = 447 ! Mixture of X with BC95
integer, parameter :: XC_HYB_MGGA_XC_XB1K = 448 ! Mixture of X with BC95 for kinetics
integer, parameter :: XC_HYB_MGGA_XC_M06 = 449 ! M06 functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_M06_2X = 450 ! M06-2X functional of Minnesota
integer, parameter :: XC_HYB_MGGA_XC_PW6B95 = 451 ! Mixture of PW91 with BC95 from Zhao and Truhlar
integer, parameter :: XC_HYB_MGGA_XC_PWB6K = 452 ! Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
integer, parameter :: XC_HYB_MGGA_XC_TPSSH = 457 ! TPSS hybrid
integer, parameter :: XC_HYB_MGGA_XC_REVTPSSH = 458 ! revTPSS hybrid
end module libxc_funcs_m
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