/usr/include/xc_funcs.h is in libxc-dev 2.1.1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 | #define XC_LDA_X 1 /* Exchange */
#define XC_LDA_C_WIGNER 2 /* Wigner parametrization */
#define XC_LDA_C_RPA 3 /* Random Phase Approximation */
#define XC_LDA_C_HL 4 /* Hedin & Lundqvist */
#define XC_LDA_C_GL 5 /* Gunnarson & Lundqvist */
#define XC_LDA_C_XALPHA 6 /* Slater Xalpha */
#define XC_LDA_C_VWN 7 /* Vosko, Wilk, & Nussair (5) */
#define XC_LDA_C_VWN_RPA 8 /* Vosko, Wilk, & Nussair (RPA) */
#define XC_LDA_C_PZ 9 /* Perdew & Zunger */
#define XC_LDA_C_PZ_MOD 10 /* Perdew & Zunger (Modified) */
#define XC_LDA_C_OB_PZ 11 /* Ortiz & Ballone (PZ) */
#define XC_LDA_C_PW 12 /* Perdew & Wang */
#define XC_LDA_C_PW_MOD 13 /* Perdew & Wang (Modified) */
#define XC_LDA_C_OB_PW 14 /* Ortiz & Ballone (PW) */
#define XC_LDA_C_2D_AMGB 15 /* Attaccalite et al */
#define XC_LDA_C_2D_PRM 16 /* Pittalis, Rasanen & Marques correlation in 2D */
#define XC_LDA_C_vBH 17 /* von Barth & Hedin */
#define XC_LDA_C_1D_CSC 18 /* Casula, Sorella, and Senatore 1D correlation */
#define XC_LDA_X_2D 19 /* Exchange in 2D */
#define XC_LDA_XC_TETER93 20 /* Teter 93 parametrization */
#define XC_LDA_X_1D 21 /* Exchange in 1D */
#define XC_LDA_C_ML1 22 /* Modified LSD (version 1) of Proynov and Salahub */
#define XC_LDA_C_ML2 23 /* Modified LSD (version 2) of Proynov and Salahub */
#define XC_LDA_C_GOMBAS 24 /* Gombas parametrization */
#define XC_LDA_C_PW_RPA 25 /* Perdew & Wang fit of the RPA */
#define XC_LDA_C_1D_LOOS 26 /* P-F Loos correlation LDA */
#define XC_LDA_C_RC04 27 /* Ragot-Cortona */
#define XC_LDA_C_VWN_1 28 /* Vosko, Wilk, & Nussair (1) */
#define XC_LDA_C_VWN_2 29 /* Vosko, Wilk, & Nussair (2) */
#define XC_LDA_C_VWN_3 30 /* Vosko, Wilk, & Nussair (3) */
#define XC_LDA_C_VWN_4 31 /* Vosko, Wilk, & Nussair (4) */
#define XC_LDA_K_TF 50 /* Thomas-Fermi kinetic energy functional */
#define XC_LDA_K_LP 51 /* Lee and Parr Gaussian ansatz */
#define XC_GGA_C_Q2D 47 /* Chiodo et al */
#define XC_GGA_X_Q2D 48 /* Chiodo et al */
#define XC_GGA_X_PBE_MOL 49 /* Del Campo, Gazquez, Trickey and Vela (PBE-like) */
#define XC_GGA_K_TFVW 52 /* Thomas-Fermi plus von Weiszaecker correction */
#define XC_GGA_K_REVAPBEINT 53 /* interpolated version of REVAPBE */
#define XC_GGA_K_APBEINT 54 /* interpolated version of APBE */
#define XC_GGA_K_REVAPBE 55 /* revised APBE */
#define XC_GGA_X_AK13 56 /* Armiento & Kuemmel 2013 */
#define XC_GGA_K_MEYER 57 /* Meyer, Wang, and Young */
#define XC_GGA_X_LV_RPW86 58 /* Berland and Hyldgaard */
#define XC_GGA_X_PBE_TCA 59 /* PBE revised by Tognetti et al */
#define XC_GGA_X_PBEINT 60 /* PBE for hybrid interfaces */
#define XC_GGA_C_ZPBEINT 61 /* spin-dependent gradient correction to PBEint */
#define XC_GGA_C_PBEINT 62 /* PBE for hybrid interfaces */
#define XC_GGA_C_ZPBESOL 63 /* spin-dependent gradient correction to PBEsol */
#define XC_GGA_XC_OPBE_D 65 /* oPBE_D functional of Goerigk and Grimme */
#define XC_GGA_XC_OPWLYP_D 66 /* oPWLYP-D functional of Goerigk and Grimme */
#define XC_GGA_XC_OBLYP_D 67 /* oBLYP-D functional of Goerigk and Grimme */
#define XC_GGA_X_VMT84_GE 68 /* VMT{8,4} with constraint satisfaction with mu = mu_GE */
#define XC_GGA_X_VMT84_PBE 69 /* VMT{8,4} with constraint satisfaction with mu = mu_PBE */
#define XC_GGA_X_VMT_GE 70 /* Vela, Medel, and Trickey with mu = mu_GE */
#define XC_GGA_X_VMT_PBE 71 /* Vela, Medel, and Trickey with mu = mu_PBE */
#define XC_GGA_C_N12_SX 79 /* N12-SX functional from Minnesota */
#define XC_GGA_C_N12 80 /* N12 functional from Minnesota */
#define XC_GGA_X_N12 82 /* N12 functional from Minnesota */
#define XC_GGA_C_VPBE 83 /* variant PBE */
#define XC_GGA_C_OP_XALPHA 84 /* one-parameter progressive functional (XALPHA version) */
#define XC_GGA_C_OP_G96 85 /* one-parameter progressive functional (G96 version) */
#define XC_GGA_C_OP_PBE 86 /* one-parameter progressive functional (PBE version) */
#define XC_GGA_C_OP_B88 87 /* one-parameter progressive functional (B88 version) */
#define XC_GGA_C_FT97 88 /* Filatov & Thiel correlation */
#define XC_GGA_C_SPBE 89 /* PBE correlation to be used with the SSB exchange */
#define XC_GGA_X_SSB_SW 90 /* Swarta, Sola and Bickelhaupt correction to PBE */
#define XC_GGA_X_SSB 91 /* Swarta, Sola and Bickelhaupt */
#define XC_GGA_X_SSB_D 92 /* Swarta, Sola and Bickelhaupt dispersion */
#define XC_GGA_XC_HCTH_407P 93 /* HCTH/407+ */
#define XC_GGA_XC_HCTH_P76 94 /* HCTH p=7/6 */
#define XC_GGA_XC_HCTH_P14 95 /* HCTH p=1/4 */
#define XC_GGA_XC_B97_GGA1 96 /* Becke 97 GGA-1 */
#define XC_GGA_XC_HCTH_A 97 /* HCTH-A */
#define XC_GGA_X_BPCCAC 98 /* BPCCAC (GRAC for the energy) */
#define XC_GGA_C_REVTCA 99 /* Tognetti, Cortona, Adamo (revised) */
#define XC_GGA_C_TCA 100 /* Tognetti, Cortona, Adamo */
#define XC_GGA_X_PBE 101 /* Perdew, Burke & Ernzerhof exchange */
#define XC_GGA_X_PBE_R 102 /* Perdew, Burke & Ernzerhof exchange (revised) */
#define XC_GGA_X_B86 103 /* Becke 86 Xalfa,beta,gamma */
#define XC_GGA_X_HERMAN 104 /* Herman et al original GGA */
#define XC_GGA_X_B86_MGC 105 /* Becke 86 Xalfa,beta,gamma (with mod. grad. correction) */
#define XC_GGA_X_B88 106 /* Becke 88 */
#define XC_GGA_X_G96 107 /* Gill 96 */
#define XC_GGA_X_PW86 108 /* Perdew & Wang 86 */
#define XC_GGA_X_PW91 109 /* Perdew & Wang 91 */
#define XC_GGA_X_OPTX 110 /* Handy & Cohen OPTX 01 */
#define XC_GGA_X_DK87_R1 111 /* dePristo & Kress 87 (version R1) */
#define XC_GGA_X_DK87_R2 112 /* dePristo & Kress 87 (version R2) */
#define XC_GGA_X_LG93 113 /* Lacks & Gordon 93 */
#define XC_GGA_X_FT97_A 114 /* Filatov & Thiel 97 (version A) */
#define XC_GGA_X_FT97_B 115 /* Filatov & Thiel 97 (version B) */
#define XC_GGA_X_PBE_SOL 116 /* Perdew, Burke & Ernzerhof exchange (solids) */
#define XC_GGA_X_RPBE 117 /* Hammer, Hansen & Norskov (PBE-like) */
#define XC_GGA_X_WC 118 /* Wu & Cohen */
#define XC_GGA_X_MPW91 119 /* Modified form of PW91 by Adamo & Barone */
#define XC_GGA_X_AM05 120 /* Armiento & Mattsson 05 exchange */
#define XC_GGA_X_PBEA 121 /* Madsen (PBE-like) */
#define XC_GGA_X_MPBE 122 /* Adamo & Barone modification to PBE */
#define XC_GGA_X_XPBE 123 /* xPBE reparametrization by Xu & Goddard */
#define XC_GGA_X_2D_B86_MGC 124 /* Becke 86 MGC for 2D systems */
#define XC_GGA_X_BAYESIAN 125 /* Bayesian best fit for the enhancement factor */
#define XC_GGA_X_PBE_JSJR 126 /* JSJR reparametrization by Pedroza, Silva & Capelle */
#define XC_GGA_X_2D_B88 127 /* Becke 88 in 2D */
#define XC_GGA_X_2D_B86 128 /* Becke 86 Xalfa,beta,gamma */
#define XC_GGA_X_2D_PBE 129 /* Perdew, Burke & Ernzerhof exchange in 2D */
#define XC_GGA_C_PBE 130 /* Perdew, Burke & Ernzerhof correlation */
#define XC_GGA_C_LYP 131 /* Lee, Yang & Parr */
#define XC_GGA_C_P86 132 /* Perdew 86 */
#define XC_GGA_C_PBE_SOL 133 /* Perdew, Burke & Ernzerhof correlation SOL */
#define XC_GGA_C_PW91 134 /* Perdew & Wang 91 */
#define XC_GGA_C_AM05 135 /* Armiento & Mattsson 05 correlation */
#define XC_GGA_C_XPBE 136 /* xPBE reparametrization by Xu & Goddard */
#define XC_GGA_C_LM 137 /* Langreth and Mehl correlation */
#define XC_GGA_C_PBE_JRGX 138 /* JRGX reparametrization by Pedroza, Silva & Capelle */
#define XC_GGA_X_OPTB88_VDW 139 /* Becke 88 reoptimized to be used with vdW functional of Dion et al*/
#define XC_GGA_X_PBEK1_VDW 140 /* PBE reparametrization for vdW */
#define XC_GGA_X_OPTPBE_VDW 141 /* PBE reparametrization for vdW */
#define XC_GGA_X_RGE2 142 /* Regularized PBE */
#define XC_GGA_C_RGE2 143 /* Regularized PBE */
#define XC_GGA_X_RPW86 144 /* refitted Perdew & Wang 86 */
#define XC_GGA_X_KT1 145 /* Keal and Tozer version 1 */
#define XC_GGA_XC_KT2 146 /* Keal and Tozer version 2 */
#define XC_GGA_C_WL 147 /* Wilson & Levy */
#define XC_GGA_C_WI 148 /* Wilson & Ivanov */
#define XC_GGA_X_MB88 149 /* Modified Becke 88 for proton transfer */
#define XC_GGA_X_SOGGA 150 /* Second-order generalized gradient approximation */
#define XC_GGA_X_SOGGA11 151 /* Second-order generalized gradient approximation 2011 */
#define XC_GGA_C_SOGGA11 152 /* Second-order generalized gradient approximation 2011 */
#define XC_GGA_C_WI0 153 /* Wilson & Ivanov initial version */
#define XC_GGA_XC_TH1 154 /* Tozer and Handy v. 1 */
#define XC_GGA_XC_TH2 155 /* Tozer and Handy v. 2 */
#define XC_GGA_XC_TH3 156 /* Tozer and Handy v. 3 */
#define XC_GGA_XC_TH4 157 /* Tozer and Handy v. 4 */
#define XC_GGA_X_C09X 158 /* C09x to be used with the VdW of Rutgers-Chalmers */
#define XC_GGA_C_SOGGA11_X 159 /* To be used with hyb_gga_x_SOGGA11-X */
#define XC_GGA_X_LB 160 /* van Leeuwen & Baerends */
#define XC_GGA_XC_HCTH_93 161 /* HCTH functional fitted to 93 molecules */
#define XC_GGA_XC_HCTH_120 162 /* HCTH functional fitted to 120 molecules */
#define XC_GGA_XC_HCTH_147 163 /* HCTH functional fitted to 147 molecules */
#define XC_GGA_XC_HCTH_407 164 /* HCTH functional fitted to 407 molecules */
#define XC_GGA_XC_EDF1 165 /* Empirical functionals from Adamson, Gill, and Pople */
#define XC_GGA_XC_XLYP 166 /* XLYP functional */
#define XC_GGA_XC_B97 167 /* Becke 97 */
#define XC_GGA_XC_B97_1 168 /* Becke 97-1 */
#define XC_GGA_XC_B97_2 169 /* Becke 97-2 */
#define XC_GGA_XC_B97_D 170 /* Grimme functional to be used with C6 vdW term */
#define XC_GGA_XC_B97_K 171 /* Boese-Martin for Kinetics */
#define XC_GGA_XC_B97_3 172 /* Becke 97-3 */
#define XC_GGA_XC_PBE1W 173 /* Functionals fitted for water */
#define XC_GGA_XC_MPWLYP1W 174 /* Functionals fitted for water */
#define XC_GGA_XC_PBELYP1W 175 /* Functionals fitted for water */
#define XC_GGA_XC_SB98_1a 176 /* Schmider-Becke 98 parameterization 1a */
#define XC_GGA_XC_SB98_1b 177 /* Schmider-Becke 98 parameterization 1b */
#define XC_GGA_XC_SB98_1c 178 /* Schmider-Becke 98 parameterization 1c */
#define XC_GGA_XC_SB98_2a 179 /* Schmider-Becke 98 parameterization 2a */
#define XC_GGA_XC_SB98_2b 180 /* Schmider-Becke 98 parameterization 2b */
#define XC_GGA_XC_SB98_2c 181 /* Schmider-Becke 98 parameterization 2c */
#define XC_GGA_X_LBM 182 /* van Leeuwen & Baerends modified */
#define XC_GGA_X_OL2 183 /* Exchange form based on Ou-Yang and Levy v.2 */
#define XC_GGA_X_APBE 184 /* mu fixed from the semiclassical neutral atom */
#define XC_GGA_K_APBE 185 /* mu fixed from the semiclassical neutral atom */
#define XC_GGA_C_APBE 186 /* mu fixed from the semiclassical neutral atom */
#define XC_GGA_K_TW1 187 /* Tran and Wesolowski set 1 (Table II) */
#define XC_GGA_K_TW2 188 /* Tran and Wesolowski set 2 (Table II) */
#define XC_GGA_K_TW3 189 /* Tran and Wesolowski set 3 (Table II) */
#define XC_GGA_K_TW4 190 /* Tran and Wesolowski set 4 (Table II) */
#define XC_GGA_X_HTBS 191 /* Haas, Tran, Blaha, and Schwarz */
#define XC_GGA_X_AIRY 192 /* Constantin et al based on the Airy gas */
#define XC_GGA_X_LAG 193 /* Local Airy Gas */
#define XC_GGA_XC_MOHLYP 194 /* Functional for organometallic chemistry */
#define XC_GGA_XC_MOHLYP2 195 /* Functional for barrier heights */
#define XC_GGA_XC_TH_FL 196 /* Tozer and Handy v. FL */
#define XC_GGA_XC_TH_FC 197 /* Tozer and Handy v. FC */
#define XC_GGA_XC_TH_FCFO 198 /* Tozer and Handy v. FCFO */
#define XC_GGA_XC_TH_FCO 199 /* Tozer and Handy v. FCO */
#define XC_GGA_C_OPTC 200 /* Optimized correlation functional of Cohen and Handy */
#define XC_GGA_K_VW 500 /* von Weiszaecker functional */
#define XC_GGA_K_GE2 501 /* Second-order gradient expansion (l = 1/9) */
#define XC_GGA_K_GOLDEN 502 /* TF-lambda-vW form by Golden (l = 13/45) */
#define XC_GGA_K_YT65 503 /* TF-lambda-vW form by Yonei and Tomishima (l = 1/5) */
#define XC_GGA_K_BALTIN 504 /* TF-lambda-vW form by Baltin (l = 5/9) */
#define XC_GGA_K_LIEB 505 /* TF-lambda-vW form by Lieb (l = 0.185909191) */
#define XC_GGA_K_ABSP1 506 /* gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] */
#define XC_GGA_K_ABSP2 507 /* gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] */
#define XC_GGA_K_GR 508 /* gamma-TFvW form by Gázquez and Robles */
#define XC_GGA_K_LUDENA 509 /* gamma-TFvW form by Ludeña */
#define XC_GGA_K_GP85 510 /* gamma-TFvW form by Ghosh and Parr */
#define XC_GGA_K_PEARSON 511 /* Pearson */
#define XC_GGA_K_OL1 512 /* Ou-Yang and Levy v.1 */
#define XC_GGA_K_OL2 513 /* Ou-Yang and Levy v.2 */
#define XC_GGA_K_FR_B88 514 /* Fuentealba & Reyes (B88 version) */
#define XC_GGA_K_FR_PW86 515 /* Fuentealba & Reyes (PW86 version) */
#define XC_GGA_K_DK 516 /* DePristo and Kress */
#define XC_GGA_K_PERDEW 517 /* Perdew */
#define XC_GGA_K_VSK 518 /* Vitos, Skriver, and Kollar */
#define XC_GGA_K_VJKS 519 /* Vitos, Johansson, Kollar, and Skriver */
#define XC_GGA_K_ERNZERHOF 520 /* Ernzerhof */
#define XC_GGA_K_LC94 521 /* Lembarki & Chermette */
#define XC_GGA_K_LLP 522 /* Lee, Lee & Parr */
#define XC_GGA_K_THAKKAR 523 /* Thakkar 1992 */
#define XC_GGA_X_WPBEH 524 /* short-range version of the PBE */
#define XC_GGA_X_HJS_PBE 525 /* HJS screened exchange PBE version */
#define XC_GGA_X_HJS_PBE_SOL 526 /* HJS screened exchange PBE_SOL version */
#define XC_GGA_X_HJS_B88 527 /* HJS screened exchange B88 version */
#define XC_GGA_X_HJS_B97X 528 /* HJS screened exchange B97x version */
#define XC_GGA_X_ITYH 529 /* short-range recipe for exchange GGA functionals */
#define XC_GGA_X_SFAT 530 /* short-range recipe for exchange GGA functionals */
#define XC_HYB_GGA_X_N12_SX 81 /* N12-SX functional from Minnesota */
#define XC_HYB_GGA_XC_B3PW91 401 /* The original (ACM) hybrid of Becke */
#define XC_HYB_GGA_XC_B3LYP 402 /* The (in)famous B3LYP */
#define XC_HYB_GGA_XC_B3P86 403 /* Perdew 86 hybrid similar to B3PW91 */
#define XC_HYB_GGA_XC_O3LYP 404 /* hybrid using the optx functional */
#define XC_HYB_GGA_XC_mPW1K 405 /* mixture of mPW91 and PW91 optimized for kinetics */
#define XC_HYB_GGA_XC_PBEH 406 /* aka PBE0 or PBE1PBE */
#define XC_HYB_GGA_XC_B97 407 /* Becke 97 */
#define XC_HYB_GGA_XC_B97_1 408 /* Becke 97-1 */
#define XC_HYB_GGA_XC_B97_2 410 /* Becke 97-2 */
#define XC_HYB_GGA_XC_X3LYP 411 /* maybe the best hybrid */
#define XC_HYB_GGA_XC_B1WC 412 /* Becke 1-parameter mixture of WC and PBE */
#define XC_HYB_GGA_XC_B97_K 413 /* Boese-Martin for Kinetics */
#define XC_HYB_GGA_XC_B97_3 414 /* Becke 97-3 */
#define XC_HYB_GGA_XC_MPW3PW 415 /* mixture with the mPW functional */
#define XC_HYB_GGA_XC_B1LYP 416 /* Becke 1-parameter mixture of B88 and LYP */
#define XC_HYB_GGA_XC_B1PW91 417 /* Becke 1-parameter mixture of B88 and PW91 */
#define XC_HYB_GGA_XC_mPW1PW 418 /* Becke 1-parameter mixture of mPW91 and PW91 */
#define XC_HYB_GGA_XC_MPW3LYP 419 /* mixture of mPW and LYP */
#define XC_HYB_GGA_XC_SB98_1a 420 /* Schmider-Becke 98 parameterization 1a */
#define XC_HYB_GGA_XC_SB98_1b 421 /* Schmider-Becke 98 parameterization 1b */
#define XC_HYB_GGA_XC_SB98_1c 422 /* Schmider-Becke 98 parameterization 1c */
#define XC_HYB_GGA_XC_SB98_2a 423 /* Schmider-Becke 98 parameterization 2a */
#define XC_HYB_GGA_XC_SB98_2b 424 /* Schmider-Becke 98 parameterization 2b */
#define XC_HYB_GGA_XC_SB98_2c 425 /* Schmider-Becke 98 parameterization 2c */
#define XC_HYB_GGA_X_SOGGA11_X 426 /* Hybrid based on SOGGA11 form */
#define XC_HYB_GGA_XC_HSE03 427 /* the 2003 version of the screened hybrid HSE */
#define XC_HYB_GGA_XC_HSE06 428 /* the 2006 version of the screened hybrid HSE */
#define XC_HYB_GGA_XC_HJS_PBE 429 /* HJS hybrid screened exchange PBE version */
#define XC_HYB_GGA_XC_HJS_PBE_SOL 430 /* HJS hybrid screened exchange PBE_SOL version */
#define XC_HYB_GGA_XC_HJS_B88 431 /* HJS hybrid screened exchange B88 version */
#define XC_HYB_GGA_XC_HJS_B97X 432 /* HJS hybrid screened exchange B97x version */
#define XC_HYB_GGA_XC_CAM_B3LYP 433 /* CAM version of B3LYP */
#define XC_HYB_GGA_XC_TUNED_CAM_B3LYP 434 /* CAM version of B3LYP tunes for excitations */
#define XC_HYB_GGA_XC_BHANDH 435 /* Becke half-and-half */
#define XC_HYB_GGA_XC_BHANDHLYP 436 /* Becke half-and-half with B88 exchange */
#define XC_HYB_GGA_XC_MB3LYP_RC04 437 /* B3LYP with RC04 LDA */
#define XC_HYB_GGA_XC_MPWLYP1M 453 /* MPW with 1 par. for metals/LYP */
#define XC_HYB_GGA_XC_REVB3LYP 454 /* Revised B3LYP */
#define XC_HYB_GGA_XC_CAMY_BLYP 455 /* BLYP with yukawa screening */
#define XC_HYB_GGA_XC_PBE0_13 456 /* PBE0-1/3 */
#define XC_MGGA_XC_OTPSS_D 64 /* oTPSS_D functional of Goerigk and Grimme */
#define XC_MGGA_C_CS 72 /* Colle and Salvetti */
#define XC_MGGA_C_MN12_SX 73 /* MN12-SX functional of Minnesota */
#define XC_MGGA_C_MN12_L 74 /* MN12-L functional of Minnesota */
#define XC_MGGA_C_M11_L 75 /* M11-L functional of Minnesota */
#define XC_MGGA_C_M11 76 /* M11 functional of Minnesota */
#define XC_MGGA_C_M08_SO 77 /* M08-SO functional of Minnesota */
#define XC_MGGA_C_M08_HX 78 /* M08-HX functional of Minnesota */
#define XC_MGGA_X_LTA 201 /* Local tau approximation of Ernzerhof & Scuseria */
#define XC_MGGA_X_TPSS 202 /* Perdew, Tao, Staroverov & Scuseria exchange */
#define XC_MGGA_X_M06_L 203 /* M06-Local functional of Minnesota */
#define XC_MGGA_X_GVT4 204 /* GVT4 from Van Voorhis and Scuseria */
#define XC_MGGA_X_TAU_HCTH 205 /* tau-HCTH from Boese and Handy */
#define XC_MGGA_X_BR89 206 /* Becke-Roussel 89 */
#define XC_MGGA_X_BJ06 207 /* Becke & Johnson correction to Becke-Roussel 89 */
#define XC_MGGA_X_TB09 208 /* Tran & Blaha correction to Becke & Johnson */
#define XC_MGGA_X_RPP09 209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson */
#define XC_MGGA_X_2D_PRHG07 210 /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */
#define XC_MGGA_X_2D_PRHG07_PRP10 211 /* PRGH07 with PRP10 correction */
#define XC_MGGA_X_REVTPSS 212 /* revised Perdew, Tao, Staroverov & Scuseria exchange */
#define XC_MGGA_X_PKZB 213 /* Perdew, Kurth, Zupan, and Blaha */
#define XC_MGGA_X_M05 214 /* M05 functional of Minnesota */
#define XC_MGGA_X_M05_2X 215 /* M05-2X functional of Minnesota */
#define XC_MGGA_X_M06_HF 216 /* M06-HF functional of Minnesota */
#define XC_MGGA_X_M06 217 /* M06 functional of Minnesota */
#define XC_MGGA_X_M06_2X 218 /* M06-2X functional of Minnesota */
#define XC_MGGA_X_M08_HX 219 /* M08-HX functional of Minnesota */
#define XC_MGGA_X_M08_SO 220 /* M08-SO functional of Minnesota */
#define XC_MGGA_X_MS0 221 /* MS exchange of Sun, Xiao, and Ruzsinszky */
#define XC_MGGA_X_MS1 222 /* MS1 exchange of Sun, et al */
#define XC_MGGA_X_MS2 223 /* MS2 exchange of Sun, et al */
#define XC_MGGA_X_MS2H 224 /* MS2 hybrid exchange of Sun, et al */
#define XC_MGGA_X_M11_L 226 /* M11-L functional of Minnesota */
#define XC_MGGA_X_MN12_L 227 /* MN12-L functional from Minnesota */
#define XC_MGGA_X_MN12_SX 228 /* MN12-SX functional from Minnesota */
#define XC_MGGA_C_CC06 229 /* Cancio and Chou 2006 */
#define XC_MGGA_X_MK00 230 /* Exchange for accurate virtual orbital energies */
#define XC_MGGA_C_TPSS 231 /* Perdew, Tao, Staroverov & Scuseria correlation */
#define XC_MGGA_C_VSXC 232 /* VSxc from Van Voorhis and Scuseria (correlation part) */
#define XC_MGGA_C_M06_L 233 /* M06-Local functional of Minnesota */
#define XC_MGGA_C_M06_HF 234 /* M06-HF functional of Minnesota */
#define XC_MGGA_C_M06 235 /* M06 functional of Minnesota */
#define XC_MGGA_C_M06_2X 236 /* M06-2X functional of Minnesota */
#define XC_MGGA_C_M05 237 /* M05 functional of Minnesota */
#define XC_MGGA_C_M05_2X 238 /* M05-2X functional of Minnesota */
#define XC_MGGA_C_PKZB 239 /* Perdew, Kurth, Zupan, and Blaha */
#define XC_MGGA_C_BC95 240 /* Becke correlation 95 */
#define XC_MGGA_C_REVTPSS 241 /* revised TPSS correlation */
#define XC_MGGA_XC_TPSSLYP1W 242 /* Functionals fitted for water */
#define XC_MGGA_X_MK00B 243 /* Exchange for accurate virtual orbital energies (v. B) */
#define XC_MGGA_X_BLOC 244 /* functional with balanced localization */
#define XC_MGGA_X_MODTPSS 245 /* Modified Perdew, Tao, Staroverov & Scuseria exchange */
#define XC_HYB_MGGA_X_M11 225 /* M11 functional of Minnesota */
#define XC_HYB_MGGA_XC_M05 438 /* M05 functional of Minnesota */
#define XC_HYB_MGGA_XC_M05_2X 439 /* M05-2X functional of Minnesota */
#define XC_HYB_MGGA_XC_B88B95 440 /* Mixture of B88 with BC95 (B1B95) */
#define XC_HYB_MGGA_XC_B86B95 441 /* Mixture of B86 with BC95 */
#define XC_HYB_MGGA_XC_PW86B95 442 /* Mixture of PW86 with BC95 */
#define XC_HYB_MGGA_XC_BB1K 443 /* Mixture of B88 with BC95 from Zhao and Truhlar */
#define XC_HYB_MGGA_XC_M06_HF 444 /* M06-HF functional of Minnesota */
#define XC_HYB_MGGA_XC_MPW1B95 445 /* Mixture of mPW91 with BC95 from Zhao and Truhlar */
#define XC_HYB_MGGA_XC_MPWB1K 446 /* Mixture of mPW91 with BC95 for kinetics */
#define XC_HYB_MGGA_XC_X1B95 447 /* Mixture of X with BC95 */
#define XC_HYB_MGGA_XC_XB1K 448 /* Mixture of X with BC95 for kinetics */
#define XC_HYB_MGGA_XC_M06 449 /* M06 functional of Minnesota */
#define XC_HYB_MGGA_XC_M06_2X 450 /* M06-2X functional of Minnesota */
#define XC_HYB_MGGA_XC_PW6B95 451 /* Mixture of PW91 with BC95 from Zhao and Truhlar */
#define XC_HYB_MGGA_XC_PWB6K 452 /* Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics */
#define XC_HYB_MGGA_XC_TPSSH 457 /* TPSS hybrid */
#define XC_HYB_MGGA_XC_REVTPSSH 458 /* revTPSS hybrid */
|