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)[source]

Bases: 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[source]

GGA_C_APBE = 186[source]

GGA_C_BGCP = 39[source]

GGA_C_FT97 = 88[source]

GGA_C_GAM = 33[source]

GGA_C_HCTH_A = 97[source]

GGA_C_LM = 137[source]

GGA_C_LYP = 131[source]

GGA_C_N12 = 80[source]

GGA_C_N12_SX = 79[source]

GGA_C_OPTC = 200[source]

GGA_C_OP_B88 = 87[source]

GGA_C_OP_G96 = 85[source]

GGA_C_OP_PBE = 86[source]

GGA_C_OP_PW91 = 262[source]

GGA_C_OP_XALPHA = 84[source]

GGA_C_P86 = 132[source]

GGA_C_PBE = 130[source]

GGA_C_PBEFE = 258[source]

GGA_C_PBEINT = 62[source]

GGA_C_PBELOC = 246[source]

GGA_C_PBE_JRGX = 138[source]

GGA_C_PBE_SOL = 133[source]

GGA_C_PW91 = 134[source]

GGA_C_Q2D = 47[source]

GGA_C_REGTPSS = 83[source]

GGA_C_REVTCA = 99[source]

GGA_C_RGE2 = 143[source]

GGA_C_SOGGA11 = 152[source]

GGA_C_SOGGA11_X = 159[source]

GGA_C_SPBE = 89[source]

GGA_C_TCA = 100[source]

GGA_C_WI = 148[source]

GGA_C_WI0 = 153[source]

GGA_C_WL = 147[source]

GGA_C_XPBE = 136[source]

GGA_C_ZPBEINT = 61[source]

GGA_C_ZPBESOL = 63[source]

GGA_K_ABSP1 = 506[source]

GGA_K_ABSP2 = 507[source]

GGA_K_APBE = 185[source]

GGA_K_APBEINT = 54[source]

GGA_K_BALTIN = 504[source]

GGA_K_DK = 516[source]

GGA_K_ERNZERHOF = 520[source]

GGA_K_FR_B88 = 514[source]

GGA_K_FR_PW86 = 515[source]

GGA_K_GE2 = 501[source]

GGA_K_GOLDEN = 502[source]

GGA_K_GP85 = 510[source]

GGA_K_GR = 508[source]

GGA_K_LC94 = 521[source]

GGA_K_LIEB = 505[source]

GGA_K_LLP = 522[source]

GGA_K_LUDENA = 509[source]

GGA_K_MEYER = 57[source]

GGA_K_OL1 = 512[source]

GGA_K_OL2 = 513[source]

GGA_K_PEARSON = 511[source]

GGA_K_PERDEW = 517[source]

GGA_K_REVAPBE = 55[source]

GGA_K_REVAPBEINT = 53[source]

GGA_K_TFVW = 52[source]

GGA_K_THAKKAR = 523[source]

GGA_K_TW1 = 187[source]

GGA_K_TW2 = 188[source]

GGA_K_TW3 = 189[source]

GGA_K_TW4 = 190[source]

GGA_K_VJKS = 519[source]

GGA_K_VSK = 518[source]

GGA_K_VW = 500[source]

GGA_K_YT65 = 503[source]

GGA_XC_B97_D = 170[source]

GGA_XC_B97_GGA1 = 96[source]

GGA_XC_EDF1 = 165[source]

GGA_XC_HCTH_120 = 162[source]

GGA_XC_HCTH_147 = 163[source]

GGA_XC_HCTH_407 = 164[source]

GGA_XC_HCTH_407P = 93[source]

GGA_XC_HCTH_93 = 161[source]

GGA_XC_HCTH_P14 = 95[source]

GGA_XC_HCTH_P76 = 94[source]

GGA_XC_KT2 = 146[source]

GGA_XC_MOHLYP = 194[source]

GGA_XC_MOHLYP2 = 195[source]

GGA_XC_MPWLYP1W = 174[source]

GGA_XC_OBLYP_D = 67[source]

GGA_XC_OPBE_D = 65[source]

GGA_XC_OPWLYP_D = 66[source]

GGA_XC_PBE1W = 173[source]

GGA_XC_PBELYP1W = 175[source]

GGA_XC_TH1 = 154[source]

GGA_XC_TH2 = 155[source]

GGA_XC_TH3 = 156[source]

GGA_XC_TH4 = 157[source]

GGA_XC_TH_FC = 197[source]

GGA_XC_TH_FCFO = 198[source]

GGA_XC_TH_FCO = 199[source]

GGA_XC_TH_FL = 196[source]

GGA_XC_VV10 = 255[source]

GGA_XC_XLYP = 166[source]

GGA_X_2D_B86 = 128[source]

GGA_X_2D_B86_MGC = 124[source]

GGA_X_2D_B88 = 127[source]

GGA_X_2D_PBE = 129[source]

GGA_X_AIRY = 192[source]

GGA_X_AK13 = 56[source]

GGA_X_AM05 = 120[source]

GGA_X_APBE = 184[source]

GGA_X_B86 = 103[source]

GGA_X_B86_MGC = 105[source]

GGA_X_B86_R = 41[source]

GGA_X_B88 = 106[source]

GGA_X_BAYESIAN = 125[source]

GGA_X_BGCP = 38[source]

GGA_X_BPCCAC = 98[source]

GGA_X_C09X = 158[source]

GGA_X_CAP = 270[source]

GGA_X_DK87_R1 = 111[source]

GGA_X_DK87_R2 = 112[source]

GGA_X_EV93 = 35[source]

GGA_X_FT97_A = 114[source]

GGA_X_FT97_B = 115[source]

GGA_X_G96 = 107[source]

GGA_X_GAM = 32[source]

GGA_X_HCTH_A = 34[source]

GGA_X_HERMAN = 104[source]

GGA_X_HJS_B88 = 527[source]

GGA_X_HJS_B88_V2 = 46[source]

GGA_X_HJS_B97X = 528[source]

GGA_X_HJS_PBE = 525[source]

GGA_X_HJS_PBE_SOL = 526[source]

GGA_X_HTBS = 191[source]

GGA_X_ITYH = 529[source]

GGA_X_KT1 = 145[source]

GGA_X_LAG = 193[source]

GGA_X_LAMBDA_CH_N = 44[source]

GGA_X_LAMBDA_LO_N = 45[source]

GGA_X_LAMBDA_OC2_N = 40[source]

GGA_X_LB = 160[source]

GGA_X_LBM = 182[source]

GGA_X_LG93 = 113[source]

GGA_X_LV_RPW86 = 58[source]

GGA_X_MB88 = 149[source]

GGA_X_MPBE = 122[source]

GGA_X_MPW91 = 119[source]

GGA_X_N12 = 82[source]

GGA_X_OL2 = 183[source]

GGA_X_OPTB88_VDW = 139[source]

GGA_X_OPTPBE_VDW = 141[source]

GGA_X_OPTX = 110[source]

GGA_X_PBE = 101[source]

GGA_X_PBEA = 121[source]

GGA_X_PBEFE = 265[source]

GGA_X_PBEINT = 60[source]

GGA_X_PBEK1_VDW = 140[source]

GGA_X_PBE_JSJR = 126[source]

GGA_X_PBE_MOL = 49[source]

GGA_X_PBE_R = 102[source]

GGA_X_PBE_SOL = 116[source]

GGA_X_PBE_TCA = 59[source]

GGA_X_PW86 = 108[source]

GGA_X_PW91 = 109[source]

GGA_X_Q2D = 48[source]

GGA_X_RGE2 = 142[source]

GGA_X_RPBE = 117[source]

GGA_X_RPW86 = 144[source]

GGA_X_SFAT = 530[source]

GGA_X_SOGGA = 150[source]

GGA_X_SOGGA11 = 151[source]

GGA_X_SSB = 91[source]

GGA_X_SSB_D = 92[source]

GGA_X_SSB_SW = 90[source]

GGA_X_VMT84_GE = 68[source]

GGA_X_VMT84_PBE = 69[source]

GGA_X_VMT_GE = 70[source]

GGA_X_VMT_PBE = 71[source]

GGA_X_WC = 118[source]

GGA_X_WPBEH = 524[source]

GGA_X_XPBE = 123[source]

HYB_GGA_XC_B1LYP = 416[source]

HYB_GGA_XC_B1PW91 = 417[source]

HYB_GGA_XC_B1WC = 412[source]

HYB_GGA_XC_B3LYP = 402[source]

HYB_GGA_XC_B3LYP5 = 475[source]

HYB_GGA_XC_B3LYPs = 459[source]

HYB_GGA_XC_B3P86 = 403[source]

HYB_GGA_XC_B3PW91 = 401[source]

HYB_GGA_XC_B97 = 407[source]

HYB_GGA_XC_B97_1 = 408[source]

HYB_GGA_XC_B97_1p = 266[source]

HYB_GGA_XC_B97_2 = 410[source]

HYB_GGA_XC_B97_3 = 414[source]

HYB_GGA_XC_B97_K = 413[source]

HYB_GGA_XC_BHANDH = 435[source]

HYB_GGA_XC_BHANDHLYP = 436[source]

HYB_GGA_XC_CAMY_B3LYP = 470[source]

HYB_GGA_XC_CAMY_BLYP = 455[source]

HYB_GGA_XC_CAM_B3LYP = 433[source]

HYB_GGA_XC_CAP0 = 477[source]

HYB_GGA_XC_EDF2 = 476[source]

HYB_GGA_XC_HJS_B88 = 431[source]

HYB_GGA_XC_HJS_B97X = 432[source]

HYB_GGA_XC_HJS_PBE = 429[source]

HYB_GGA_XC_HJS_PBE_SOL = 430[source]

HYB_GGA_XC_HPBEINT = 472[source]

HYB_GGA_XC_HSE03 = 427[source]

HYB_GGA_XC_HSE06 = 428[source]

HYB_GGA_XC_LCY_BLYP = 468[source]

HYB_GGA_XC_LCY_PBE = 467[source]

HYB_GGA_XC_LC_VV10 = 469[source]

HYB_GGA_XC_LRC_WPBE = 473[source]

HYB_GGA_XC_LRC_WPBEH = 465[source]

HYB_GGA_XC_MB3LYP_RC04 = 437[source]

HYB_GGA_XC_MPW3LYP = 419[source]

HYB_GGA_XC_MPW3PW = 415[source]

HYB_GGA_XC_MPWLYP1M = 453[source]

HYB_GGA_XC_O3LYP = 404[source]

HYB_GGA_XC_PBE0_13 = 456[source]

HYB_GGA_XC_PBEH = 406[source]

HYB_GGA_XC_REVB3LYP = 454[source]

HYB_GGA_XC_SB98_1a = 420[source]

HYB_GGA_XC_SB98_1b = 421[source]

HYB_GGA_XC_SB98_1c = 422[source]

HYB_GGA_XC_SB98_2a = 423[source]

HYB_GGA_XC_SB98_2b = 424[source]

HYB_GGA_XC_SB98_2c = 425[source]

HYB_GGA_XC_TUNED_CAM_B3LYP = 434[source]

HYB_GGA_XC_WB97 = 463[source]

HYB_GGA_XC_WB97X = 464[source]

HYB_GGA_XC_WB97X_D = 471[source]

HYB_GGA_XC_WB97X_V = 466[source]

HYB_GGA_XC_X3LYP = 411[source]

HYB_GGA_XC_mPW1K = 405[source]

HYB_GGA_XC_mPW1PW = 418[source]

HYB_GGA_X_N12_SX = 81[source]

HYB_GGA_X_SOGGA11_X = 426[source]

HYB_MGGA_XC_B86B95 = 441[source]

HYB_MGGA_XC_B88B95 = 440[source]

HYB_MGGA_XC_BB1K = 443[source]

HYB_MGGA_XC_M05 = 438[source]

HYB_MGGA_XC_M05_2X = 439[source]

HYB_MGGA_XC_M06 = 449[source]

HYB_MGGA_XC_M06_2X = 450[source]

HYB_MGGA_XC_M06_HF = 444[source]

HYB_MGGA_XC_M08_HX = 460[source]

HYB_MGGA_XC_M08_SO = 461[source]

HYB_MGGA_XC_M11 = 462[source]

HYB_MGGA_XC_MPW1B95 = 445[source]

HYB_MGGA_XC_MPWB1K = 446[source]

HYB_MGGA_XC_PW6B95 = 451[source]

HYB_MGGA_XC_PW86B95 = 442[source]

HYB_MGGA_XC_PWB6K = 452[source]

HYB_MGGA_XC_REVTPSSH = 458[source]

HYB_MGGA_XC_TPSSH = 457[source]

HYB_MGGA_XC_WB97M_V = 531[source]

HYB_MGGA_XC_X1B95 = 447[source]

HYB_MGGA_XC_XB1K = 448[source]

HYB_MGGA_X_DLDF = 36[source]

HYB_MGGA_X_MN12_SX = 248[source]

HYB_MGGA_X_MN15 = 268[source]

HYB_MGGA_X_MS2H = 224[source]

HYB_MGGA_X_MVSH = 474[source]

HYB_MGGA_X_SCAN0 = 264[source]

LDA_C_1D_CSC = 18[source]

LDA_C_1D_LOOS = 26[source]

LDA_C_2D_AMGB = 15[source]

LDA_C_2D_PRM = 16[source]

LDA_C_GL = 5[source]

LDA_C_GOMBAS = 24[source]

LDA_C_HL = 4[source]

LDA_C_ML1 = 22[source]

LDA_C_ML2 = 23[source]

LDA_C_OB_PW = 14[source]

LDA_C_OB_PZ = 11[source]

LDA_C_PW = 12[source]

LDA_C_PW_MOD = 13[source]

LDA_C_PW_RPA = 25[source]

LDA_C_PZ = 9[source]

LDA_C_PZ_MOD = 10[source]

LDA_C_RC04 = 27[source]

LDA_C_RPA = 3[source]

LDA_C_VWN = 7[source]

LDA_C_VWN_1 = 28[source]

LDA_C_VWN_2 = 29[source]

LDA_C_VWN_3 = 30[source]

LDA_C_VWN_4 = 31[source]

LDA_C_VWN_RPA = 8[source]

LDA_C_WIGNER = 2[source]

LDA_C_XALPHA = 6[source]

LDA_C_vBH = 17[source]

LDA_K_LP = 51[source]

LDA_K_TF = 50[source]

LDA_X = 1[source]

LDA_XC_KSDT = 259[source]

LDA_XC_TETER93 = 20[source]

LDA_XC_ZLP = 43[source]

LDA_X_1D = 21[source]

LDA_X_2D = 19[source]

MGGA_C_BC95 = 240[source]

MGGA_C_CC06 = 229[source]

MGGA_C_CS = 72[source]

MGGA_C_DLDF = 37[source]

MGGA_C_M05 = 237[source]

MGGA_C_M05_2X = 238[source]

MGGA_C_M06 = 235[source]

MGGA_C_M06_2X = 236[source]

MGGA_C_M06_HF = 234[source]

MGGA_C_M06_L = 233[source]

MGGA_C_M08_HX = 78[source]

MGGA_C_M08_SO = 77[source]

MGGA_C_M11 = 76[source]

MGGA_C_M11_L = 75[source]

MGGA_C_MN12_L = 74[source]

MGGA_C_MN12_SX = 73[source]

MGGA_C_MN15 = 269[source]

MGGA_C_MN15_L = 261[source]

MGGA_C_PKZB = 239[source]

MGGA_C_REVTPSS = 241[source]

MGGA_C_SCAN = 267[source]

MGGA_C_TPSS = 231[source]

MGGA_C_TPSSLOC = 247[source]

MGGA_C_VSXC = 232[source]

MGGA_XC_B97M_V = 254[source]

MGGA_XC_OTPSS_D = 64[source]

MGGA_XC_TPSSLYP1W = 242[source]

MGGA_XC_ZLP = 42[source]

MGGA_X_2D_PRHG07 = 210[source]

MGGA_X_2D_PRHG07_PRP10 = 211[source]

MGGA_X_BJ06 = 207[source]

MGGA_X_BLOC = 244[source]

MGGA_X_BR89 = 206[source]

MGGA_X_GVT4 = 204[source]

MGGA_X_LTA = 201[source]

MGGA_X_M05 = 214[source]

MGGA_X_M05_2X = 215[source]

MGGA_X_M06 = 217[source]

MGGA_X_M06_2X = 218[source]

MGGA_X_M06_HF = 216[source]

MGGA_X_M06_L = 203[source]

MGGA_X_M08_HX = 219[source]

MGGA_X_M08_SO = 220[source]

MGGA_X_M11 = 225[source]

MGGA_X_M11_L = 226[source]

MGGA_X_MBEEF = 249[source]

MGGA_X_MBEEFVDW = 250[source]

MGGA_X_MK00 = 230[source]

MGGA_X_MK00B = 243[source]

MGGA_X_MN12_L = 227[source]

MGGA_X_MN15_L = 260[source]

MGGA_X_MODTPSS = 245[source]

MGGA_X_MS0 = 221[source]

MGGA_X_MS1 = 222[source]

MGGA_X_MS2 = 223[source]

MGGA_X_MVS = 257[source]

MGGA_X_PKZB = 213[source]

MGGA_X_REVTPSS = 212[source]

MGGA_X_RPP09 = 209[source]

MGGA_X_SCAN = 263[source]

MGGA_X_TAU_HCTH = 205[source]

MGGA_X_TB09 = 208[source]

MGGA_X_TPSS = 202[source]

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.

property info_dict[source]: Dictionary with metadata. see libxc_docs.json

property is_c_kind[source]: True if this is a correlation-only functional

property is_gga_family[source]: True if this functional belongs to the GGA family.

property is_hyb_gga_family[source]: True if this functional belongs to the hybrid + GGA family.

property is_hyb_mgga_family[source]: True if this functional belongs to the hybrid + meta-GGA family.

property is_k_kind[source]: True if this is a kinetic functional

property is_lda_family[source]: True if this functional belongs to the LDA family.

property is_mgga_family[source]: True if this functional belongs to the meta-GGA family.

property is_x_kind[source]: True if this is an exchange-only functional

property is_xc_kind[source]: True if this is a exchange+correlation functional

to_json()[source]: Returns a json string representation of the MSONable object.