# pymatgen.core.libxcfunc module

Enumerator with the libxc identifiers. This is a low level object, client code should not interact with LibxcFunc directly but use the API provided by the Xcfunc object defined in core.xcfunc.py. Part of this module is automatically generated so be careful when refactoring stuff. Use the script ~pymatgen/dev_scripts/regen_libxcfunc.py to regenerate the enum values.

class LibxcFunc(value)

  Bases: `enum.Enum`

  Enumerator with the identifiers. This object is used by Xcfunc declared in xcfunc.py to create an internal representation of the XC functional. This is a low level object, client code should not interact with LibxcFunc directly but use the API provided by Xcfunc.

  Init.

  Parameters

    num – Number for the xc.

  GGA_C_AM05 = 135
  GGA_C_APBE = 186
  GGA_C_BGCP = 39
  GGA_C_FT97 = 88
  GGA_C_GAM = 33
  GGA_C_HCTH_A = 97
  GGA_C_LM = 137
  GGA_C_LYP = 131
  GGA_C_N12 = 80
  GGA_C_N12_SX = 79
  GGA_C_OPTC = 200
  GGA_C_OP_B88 = 87
  GGA_C_OP_G96 = 85
  GGA_C_OP_PBE = 86
  GGA_C_OP_PW91 = 262
  GGA_C_OP_XALPHA = 84
  GGA_C_P86 = 132
  GGA_C_PBE = 130
  GGA_C_PBEFE = 258
  GGA_C_PBEINT = 62
  GGA_C_PBELOC = 246
  GGA_C_PBE_JRGX = 138
  GGA_C_PBE_SOL = 133
  GGA_C_PW91 = 134
  GGA_C_Q2D = 47
  GGA_C_REGTPSS = 83
  GGA_C_REVTCA = 99
  GGA_C_RGE2 = 143
  GGA_C_SOGGA11 = 152
  GGA_C_SOGGA11_X = 159
  GGA_C_SPBE = 89
  GGA_C_TCA = 100
  GGA_C_WI = 148
  GGA_C_WI0 = 153
  GGA_C_WL = 147
  GGA_C_XPBE = 136
  GGA_C_ZPBEINT = 61
  GGA_C_ZPBESOL = 63
  GGA_K_ABSP1 = 506
  GGA_K_ABSP2 = 507
  GGA_K_APBE = 185
  GGA_K_APBEINT = 54
  GGA_K_BALTIN = 504
  GGA_K_DK = 516
  GGA_K_ERNZERHOF = 520
  GGA_K_FR_B88 = 514
  GGA_K_FR_PW86 = 515
  GGA_K_GE2 = 501
  GGA_K_GOLDEN = 502
  GGA_K_GP85 = 510
  GGA_K_GR = 508
  GGA_K_LC94 = 521
  GGA_K_LIEB = 505
  GGA_K_LLP = 522
  GGA_K_LUDENA = 509
  GGA_K_MEYER = 57
  GGA_K_OL1 = 512
  GGA_K_OL2 = 513
  GGA_K_PEARSON = 511
  GGA_K_PERDEW = 517
  GGA_K_REVAPBE = 55
  GGA_K_REVAPBEINT = 53
  GGA_K_TFVW = 52
  GGA_K_THAKKAR = 523
  GGA_K_TW1 = 187
  GGA_K_TW2 = 188
  GGA_K_TW3 = 189
  GGA_K_TW4 = 190
  GGA_K_VJKS = 519
  GGA_K_VSK = 518
  GGA_K_VW = 500
  GGA_K_YT65 = 503
  GGA_XC_B97_D = 170
  GGA_XC_B97_GGA1 = 96
  GGA_XC_EDF1 = 165
  GGA_XC_HCTH_120 = 162
  GGA_XC_HCTH_147 = 163
  GGA_XC_HCTH_407 = 164
  GGA_XC_HCTH_407P = 93
  GGA_XC_HCTH_93 = 161
  GGA_XC_HCTH_P14 = 95
  GGA_XC_HCTH_P76 = 94
  GGA_XC_KT2 = 146
  GGA_XC_MOHLYP = 194
  GGA_XC_MOHLYP2 = 195
  GGA_XC_MPWLYP1W = 174
  GGA_XC_OBLYP_D = 67
  GGA_XC_OPBE_D = 65
  GGA_XC_OPWLYP_D = 66
  GGA_XC_PBE1W = 173
  GGA_XC_PBELYP1W = 175
  GGA_XC_TH1 = 154
  GGA_XC_TH2 = 155
  GGA_XC_TH3 = 156
  GGA_XC_TH4 = 157
  GGA_XC_TH_FC = 197
  GGA_XC_TH_FCFO = 198
  GGA_XC_TH_FCO = 199
  GGA_XC_TH_FL = 196
  GGA_XC_VV10 = 255
  GGA_XC_XLYP = 166
  GGA_X_2D_B86 = 128
  GGA_X_2D_B86_MGC = 124
  GGA_X_2D_B88 = 127
  GGA_X_2D_PBE = 129
  GGA_X_AIRY = 192
  GGA_X_AK13 = 56
  GGA_X_AM05 = 120
  GGA_X_APBE = 184
  GGA_X_B86 = 103
  GGA_X_B86_MGC = 105
  GGA_X_B86_R = 41
  GGA_X_B88 = 106
  GGA_X_BAYESIAN = 125
  GGA_X_BGCP = 38
  GGA_X_BPCCAC = 98
  GGA_X_C09X = 158
  GGA_X_CAP = 270
  GGA_X_DK87_R1 = 111
  GGA_X_DK87_R2 = 112
  GGA_X_EV93 = 35
  GGA_X_FT97_A = 114
  GGA_X_FT97_B = 115
  GGA_X_G96 = 107
  GGA_X_GAM = 32
  GGA_X_HCTH_A = 34
  GGA_X_HERMAN = 104
  GGA_X_HJS_B88 = 527
  GGA_X_HJS_B88_V2 = 46
  GGA_X_HJS_B97X = 528
  GGA_X_HJS_PBE = 525
  GGA_X_HJS_PBE_SOL = 526
  GGA_X_HTBS = 191
  GGA_X_ITYH = 529
  GGA_X_KT1 = 145
  GGA_X_LAG = 193
  GGA_X_LAMBDA_CH_N = 44
  GGA_X_LAMBDA_LO_N = 45
  GGA_X_LAMBDA_OC2_N = 40
  GGA_X_LB = 160
  GGA_X_LBM = 182
  GGA_X_LG93 = 113
  GGA_X_LV_RPW86 = 58
  GGA_X_MB88 = 149
  GGA_X_MPBE = 122
  GGA_X_MPW91 = 119
  GGA_X_N12 = 82
  GGA_X_OL2 = 183
  GGA_X_OPTB88_VDW = 139
  GGA_X_OPTPBE_VDW = 141
  GGA_X_OPTX = 110
  GGA_X_PBE = 101
  GGA_X_PBEA = 121
  GGA_X_PBEFE = 265
  GGA_X_PBEINT = 60
  GGA_X_PBEK1_VDW = 140
  GGA_X_PBE_JSJR = 126
  GGA_X_PBE_MOL = 49
  GGA_X_PBE_R = 102
  GGA_X_PBE_SOL = 116
  GGA_X_PBE_TCA = 59
  GGA_X_PW86 = 108
  GGA_X_PW91 = 109
  GGA_X_Q2D = 48
  GGA_X_RGE2 = 142
  GGA_X_RPBE = 117
  GGA_X_RPW86 = 144
  GGA_X_SFAT = 530
  GGA_X_SOGGA = 150
  GGA_X_SOGGA11 = 151
  GGA_X_SSB = 91
  GGA_X_SSB_D = 92
  GGA_X_SSB_SW = 90
  GGA_X_VMT84_GE = 68
  GGA_X_VMT84_PBE = 69
  GGA_X_VMT_GE = 70
  GGA_X_VMT_PBE = 71
  GGA_X_WC = 118
  GGA_X_WPBEH = 524
  GGA_X_XPBE = 123
  HYB_GGA_XC_B1LYP = 416
  HYB_GGA_XC_B1PW91 = 417
  HYB_GGA_XC_B1WC = 412
  HYB_GGA_XC_B3LYP = 402
  HYB_GGA_XC_B3LYP5 = 475
  HYB_GGA_XC_B3LYPs = 459
  HYB_GGA_XC_B3P86 = 403
  HYB_GGA_XC_B3PW91 = 401
  HYB_GGA_XC_B97 = 407
  HYB_GGA_XC_B97_1 = 408
  HYB_GGA_XC_B97_1p = 266
  HYB_GGA_XC_B97_2 = 410
  HYB_GGA_XC_B97_3 = 414
  HYB_GGA_XC_B97_K = 413
  HYB_GGA_XC_BHANDH = 435
  HYB_GGA_XC_BHANDHLYP = 436
  HYB_GGA_XC_CAMY_B3LYP = 470
  HYB_GGA_XC_CAMY_BLYP = 455
  HYB_GGA_XC_CAM_B3LYP = 433
  HYB_GGA_XC_CAP0 = 477
  HYB_GGA_XC_EDF2 = 476
  HYB_GGA_XC_HJS_B88 = 431
  HYB_GGA_XC_HJS_B97X = 432
  HYB_GGA_XC_HJS_PBE = 429
  HYB_GGA_XC_HJS_PBE_SOL = 430
  HYB_GGA_XC_HPBEINT = 472
  HYB_GGA_XC_HSE03 = 427
  HYB_GGA_XC_HSE06 = 428
  HYB_GGA_XC_LCY_BLYP = 468
  HYB_GGA_XC_LCY_PBE = 467
  HYB_GGA_XC_LC_VV10 = 469
  HYB_GGA_XC_LRC_WPBE = 473
  HYB_GGA_XC_LRC_WPBEH = 465
  HYB_GGA_XC_MB3LYP_RC04 = 437
  HYB_GGA_XC_MPW3LYP = 419
  HYB_GGA_XC_MPW3PW = 415
  HYB_GGA_XC_MPWLYP1M = 453
  HYB_GGA_XC_O3LYP = 404
  HYB_GGA_XC_PBE0_13 = 456
  HYB_GGA_XC_PBEH = 406
  HYB_GGA_XC_REVB3LYP = 454
  HYB_GGA_XC_SB98_1a = 420
  HYB_GGA_XC_SB98_1b = 421
  HYB_GGA_XC_SB98_1c = 422
  HYB_GGA_XC_SB98_2a = 423
  HYB_GGA_XC_SB98_2b = 424
  HYB_GGA_XC_SB98_2c = 425
  HYB_GGA_XC_TUNED_CAM_B3LYP = 434
  HYB_GGA_XC_WB97 = 463
  HYB_GGA_XC_WB97X = 464
  HYB_GGA_XC_WB97X_D = 471
  HYB_GGA_XC_WB97X_V = 466
  HYB_GGA_XC_X3LYP = 411
  HYB_GGA_XC_mPW1K = 405
  HYB_GGA_XC_mPW1PW = 418
  HYB_GGA_X_N12_SX = 81
  HYB_GGA_X_SOGGA11_X = 426
  HYB_MGGA_XC_B86B95 = 441
  HYB_MGGA_XC_B88B95 = 440
  HYB_MGGA_XC_BB1K = 443
  HYB_MGGA_XC_M05 = 438
  HYB_MGGA_XC_M05_2X = 439
  HYB_MGGA_XC_M06 = 449
  HYB_MGGA_XC_M06_2X = 450
  HYB_MGGA_XC_M06_HF = 444
  HYB_MGGA_XC_M08_HX = 460
  HYB_MGGA_XC_M08_SO = 461
  HYB_MGGA_XC_M11 = 462
  HYB_MGGA_XC_MPW1B95 = 445
  HYB_MGGA_XC_MPWB1K = 446
  HYB_MGGA_XC_PW6B95 = 451
  HYB_MGGA_XC_PW86B95 = 442
  HYB_MGGA_XC_PWB6K = 452
  HYB_MGGA_XC_REVTPSSH = 458
  HYB_MGGA_XC_TPSSH = 457
  HYB_MGGA_XC_WB97M_V = 531
  HYB_MGGA_XC_X1B95 = 447
  HYB_MGGA_XC_XB1K = 448
  HYB_MGGA_X_DLDF = 36
  HYB_MGGA_X_MN12_SX = 248
  HYB_MGGA_X_MN15 = 268
  HYB_MGGA_X_MS2H = 224
  HYB_MGGA_X_MVSH = 474
  HYB_MGGA_X_SCAN0 = 264
  LDA_C_1D_CSC = 18
  LDA_C_1D_LOOS = 26
  LDA_C_2D_AMGB = 15
  LDA_C_2D_PRM = 16
  LDA_C_GL = 5
  LDA_C_GOMBAS = 24
  LDA_C_HL = 4
  LDA_C_ML1 = 22
  LDA_C_ML2 = 23
  LDA_C_OB_PW = 14
  LDA_C_OB_PZ = 11
  LDA_C_PW = 12
  LDA_C_PW_MOD = 13
  LDA_C_PW_RPA = 25
  LDA_C_PZ = 9
  LDA_C_PZ_MOD = 10
  LDA_C_RC04 = 27
  LDA_C_RPA = 3
  LDA_C_VWN = 7
  LDA_C_VWN_1 = 28
  LDA_C_VWN_2 = 29
  LDA_C_VWN_3 = 30
  LDA_C_VWN_4 = 31
  LDA_C_VWN_RPA = 8
  LDA_C_WIGNER = 2
  LDA_C_XALPHA = 6
  LDA_C_vBH = 17
  LDA_K_LP = 51
  LDA_K_TF = 50
  LDA_X = 1
  LDA_XC_KSDT = 259
  LDA_XC_TETER93 = 20
  LDA_XC_ZLP = 43
  LDA_X_1D = 21
  LDA_X_2D = 19
  MGGA_C_BC95 = 240
  MGGA_C_CC06 = 229
  MGGA_C_CS = 72
  MGGA_C_DLDF = 37
  MGGA_C_M05 = 237
  MGGA_C_M05_2X = 238
  MGGA_C_M06 = 235
  MGGA_C_M06_2X = 236
  MGGA_C_M06_HF = 234
  MGGA_C_M06_L = 233
  MGGA_C_M08_HX = 78
  MGGA_C_M08_SO = 77
  MGGA_C_M11 = 76
  MGGA_C_M11_L = 75
  MGGA_C_MN12_L = 74
  MGGA_C_MN12_SX = 73
  MGGA_C_MN15 = 269
  MGGA_C_MN15_L = 261
  MGGA_C_PKZB = 239
  MGGA_C_REVTPSS = 241
  MGGA_C_SCAN = 267
  MGGA_C_TPSS = 231
  MGGA_C_TPSSLOC = 247
  MGGA_C_VSXC = 232
  MGGA_XC_B97M_V = 254
  MGGA_XC_OTPSS_D = 64
  MGGA_XC_TPSSLYP1W = 242
  MGGA_XC_ZLP = 42
  MGGA_X_2D_PRHG07 = 210
  MGGA_X_2D_PRHG07_PRP10 = 211
  MGGA_X_BJ06 = 207
  MGGA_X_BLOC = 244
  MGGA_X_BR89 = 206
  MGGA_X_GVT4 = 204
  MGGA_X_LTA = 201
  MGGA_X_M05 = 214
  MGGA_X_M05_2X = 215
  MGGA_X_M06 = 217
  MGGA_X_M06_2X = 218
  MGGA_X_M06_HF = 216
  MGGA_X_M06_L = 203
  MGGA_X_M08_HX = 219
  MGGA_X_M08_SO = 220
  MGGA_X_M11 = 225
  MGGA_X_M11_L = 226
  MGGA_X_MBEEF = 249
  MGGA_X_MBEEFVDW = 250
  MGGA_X_MK00 = 230
  MGGA_X_MK00B = 243
  MGGA_X_MN12_L = 227
  MGGA_X_MN15_L = 260
  MGGA_X_MODTPSS = 245
  MGGA_X_MS0 = 221
  MGGA_X_MS1 = 222
  MGGA_X_MS2 = 223
  MGGA_X_MVS = 257
  MGGA_X_PKZB = 213
  MGGA_X_REVTPSS = 212
  MGGA_X_RPP09 = 209
  MGGA_X_SCAN = 263
  MGGA_X_TAU_HCTH = 205
  MGGA_X_TB09 = 208
  MGGA_X_TPSS = 202
  static all_families()

    List of strings with the libxc families. Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA

  static all_kinds()

    List of strings with the libxc kinds. Also in this case, the string is obtained by remove the XC_ prefix. XC_CORRELATION –> CORRELATION

  as_dict()

    Makes LibxcFunc obey the general json interface used in pymatgen for easier serialization.

  static from_dict(d)

    Makes LibxcFunc obey the general json interface used in pymatgen for easier serialization.

  property info_dict

    Dictionary with metadata. see libxc_docs.json

  property is_c_kind

    True if this is a correlation-only functional

  property is_gga_family

    True if this functional belongs to the GGA family.

  property is_hyb_gga_family

    True if this functional belongs to the hybrid + GGA family.

  property is_hyb_mgga_family

    True if this functional belongs to the hybrid + meta-GGA family.

  property is_k_kind

    True if this is a kinetic functional

  property is_lda_family

    True if this functional belongs to the LDA family.

  property is_mgga_family

    True if this functional belongs to the meta-GGA family.

  property is_x_kind

    True if this is an exchange-only functional

  property is_xc_kind

    True if this is a exchange+correlation functional

  to_json()

    Returns a json string representation of the MSONable object.