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(num)[source]

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.

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()[source]

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()[source]

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()[source]

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

static from_dict(d)[source]

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

info_dict

Dictionary with metadata. see libxc_docs.json

is_c_kind

True if this is a correlation-only functional

is_gga_family

True if this functional belongs to the GGA family.

is_hyb_gga_family

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

is_hyb_mgga_family

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

is_k_kind

True if this is a kinetic functional

is_lda_family

True if this functional belongs to the LDA family.

is_mgga_family

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

is_x_kind

True if this is an exchange-only functional

is_xc_kind

True if this is a exchange+correlation functional

to_json()[source]

Returns a json string representation of the MSONable object.