pymatgen.core.libxcfunc — pymatgen 2020.7.3 documentation

# Source code for pymatgen.core.libxcfunc

    # coding: utf-8
    # Copyright (c) Pymatgen Development Team.
    # Distributed under the terms of the MIT License.
    """
    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.
    """

    import json
    import os

    from io import open
    from enum import Enum
    from monty.json import MontyEncoder

    # The libxc version used to generate this file!
    libxc_version = "3.0.0"

    __author__ = "Matteo Giantomassi"
    __copyright__ = "Copyright 2016, The Materials Project"
    __version__ = libxc_version
    __maintainer__ = "Matteo Giantomassi"
    __email__ = "gmatteo@gmail.com"
    __status__ = "Production"
    __date__ = "May 16, 2016"

    # Loads libxc info from json file
    with open(os.path.join(os.path.dirname(__file__), "libxc_docs.json"),
              "rt") as fh:
        _all_xcfuncs = {int(k): v for k, v in json.load(fh).items()}

    # @unique
    class LibxcFunc(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.
        """
        # begin_include_dont_touch
        LDA_C_1D_CSC = 18
        LDA_C_1D_LOOS = 26
        LDA_C_2D_AMGB = 15
        LDA_C_2D_PRM = 16
        LDA_C_GOMBAS = 24
        LDA_C_HL = 4
        LDA_C_GL = 5
        LDA_C_vBH = 17
        LDA_C_ML1 = 22
        LDA_C_ML2 = 23
        LDA_C_PW = 12
        LDA_C_PW_MOD = 13
        LDA_C_OB_PW = 14
        LDA_C_PW_RPA = 25
        LDA_C_PZ = 9
        LDA_C_PZ_MOD = 10
        LDA_C_OB_PZ = 11
        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_K_TF = 50
        LDA_K_LP = 51
        LDA_X = 1
        LDA_C_XALPHA = 6
        LDA_X_1D = 21
        LDA_X_2D = 19
        LDA_XC_KSDT = 259
        LDA_XC_TETER93 = 20
        LDA_XC_ZLP = 43
        GGA_C_AM05 = 135
        GGA_C_FT97 = 88
        GGA_C_LM = 137
        GGA_C_LYP = 131
        GGA_C_OP_B88 = 87
        GGA_C_OP_PBE = 86
        GGA_C_OP_G96 = 85
        GGA_C_OP_PW91 = 262
        GGA_C_OP_XALPHA = 84
        GGA_C_OPTC = 200
        GGA_C_P86 = 132
        GGA_C_PBE = 130
        GGA_C_PBE_SOL = 133
        GGA_C_XPBE = 136
        GGA_C_PBE_JRGX = 138
        GGA_C_RGE2 = 143
        GGA_C_APBE = 186
        GGA_C_SPBE = 89
        GGA_C_REGTPSS = 83
        GGA_C_ZPBESOL = 63
        GGA_C_PBEINT = 62
        GGA_C_ZPBEINT = 61
        GGA_C_PBELOC = 246
        GGA_C_BGCP = 39
        GGA_C_PBEFE = 258
        GGA_C_PW91 = 134
        GGA_C_Q2D = 47
        GGA_C_SOGGA11 = 152
        GGA_C_SOGGA11_X = 159
        GGA_C_TCA = 100
        GGA_C_REVTCA = 99
        GGA_C_WI0 = 153
        GGA_C_WI = 148
        GGA_C_WL = 147
        GGA_K_DK = 516
        GGA_K_PERDEW = 517
        GGA_K_VSK = 518
        GGA_K_VJKS = 519
        GGA_K_ERNZERHOF = 520
        GGA_K_MEYER = 57
        GGA_K_OL1 = 512
        GGA_X_OL2 = 183
        GGA_K_OL2 = 513
        GGA_K_PEARSON = 511
        GGA_K_TFVW = 52
        GGA_K_VW = 500
        GGA_K_GE2 = 501
        GGA_K_GOLDEN = 502
        GGA_K_YT65 = 503
        GGA_K_BALTIN = 504
        GGA_K_LIEB = 505
        GGA_K_ABSP1 = 506
        GGA_K_ABSP2 = 507
        GGA_K_GR = 508
        GGA_K_LUDENA = 509
        GGA_K_GP85 = 510
        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_LAG = 193
        GGA_X_AK13 = 56
        GGA_X_AM05 = 120
        GGA_X_B86 = 103
        GGA_X_B86_MGC = 105
        GGA_X_B86_R = 41
        GGA_X_B88 = 106
        GGA_X_OPTB88_VDW = 139
        GGA_X_MB88 = 149
        GGA_K_LLP = 522
        GGA_K_FR_B88 = 514
        GGA_K_THAKKAR = 523
        GGA_X_BAYESIAN = 125
        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_HCTH_A = 34
        GGA_X_HERMAN = 104
        GGA_X_HJS_PBE = 525
        GGA_X_HJS_PBE_SOL = 526
        GGA_X_HJS_B88 = 527
        GGA_X_HJS_B97X = 528
        GGA_X_HJS_B88_V2 = 46
        GGA_X_HTBS = 191
        GGA_X_ITYH = 529
        GGA_X_KT1 = 145
        GGA_XC_KT2 = 146
        GGA_X_LB = 160
        GGA_X_LBM = 182
        GGA_X_LG93 = 113
        GGA_X_LV_RPW86 = 58
        GGA_X_MPBE = 122
        GGA_X_N12 = 82
        GGA_X_GAM = 32
        GGA_X_OPTX = 110
        GGA_X_PBE = 101
        GGA_X_PBE_R = 102
        GGA_X_PBE_SOL = 116
        GGA_X_XPBE = 123
        GGA_X_PBE_JSJR = 126
        GGA_X_PBEK1_VDW = 140
        GGA_X_RGE2 = 142
        GGA_X_APBE = 184
        GGA_X_PBEINT = 60
        GGA_X_PBE_TCA = 59
        GGA_X_LAMBDA_LO_N = 45
        GGA_X_LAMBDA_CH_N = 44
        GGA_X_LAMBDA_OC2_N = 40
        GGA_X_PBE_MOL = 49
        GGA_X_BGCP = 38
        GGA_X_PBEFE = 265
        GGA_K_APBE = 185
        GGA_K_REVAPBE = 55
        GGA_K_TW1 = 187
        GGA_K_TW2 = 188
        GGA_K_TW3 = 189
        GGA_K_TW4 = 190
        GGA_K_APBEINT = 54
        GGA_K_REVAPBEINT = 53
        GGA_X_PBEA = 121
        GGA_X_PW86 = 108
        GGA_X_RPW86 = 144
        GGA_K_FR_PW86 = 515
        GGA_X_PW91 = 109
        GGA_X_MPW91 = 119
        GGA_K_LC94 = 521
        GGA_X_Q2D = 48
        GGA_X_RPBE = 117
        GGA_X_SFAT = 530
        GGA_X_SOGGA11 = 151
        GGA_X_SSB_SW = 90
        GGA_X_SSB = 91
        GGA_X_SSB_D = 92
        GGA_X_VMT_PBE = 71
        GGA_X_VMT_GE = 70
        GGA_X_VMT84_PBE = 69
        GGA_X_VMT84_GE = 68
        GGA_X_WC = 118
        GGA_X_WPBEH = 524
        GGA_XC_XLYP = 166
        GGA_XC_PBE1W = 173
        GGA_XC_MPWLYP1W = 174
        GGA_XC_PBELYP1W = 175
        GGA_XC_B97_D = 170
        GGA_XC_HCTH_93 = 161
        GGA_XC_HCTH_120 = 162
        GGA_XC_HCTH_147 = 163
        GGA_XC_HCTH_407 = 164
        GGA_C_HCTH_A = 97
        GGA_XC_B97_GGA1 = 96
        GGA_XC_HCTH_P14 = 95
        GGA_XC_HCTH_P76 = 94
        GGA_XC_HCTH_407P = 93
        GGA_C_N12 = 80
        GGA_C_N12_SX = 79
        GGA_C_GAM = 33
        GGA_XC_EDF1 = 165
        GGA_X_OPTPBE_VDW = 141
        GGA_XC_MOHLYP = 194
        GGA_XC_MOHLYP2 = 195
        GGA_X_SOGGA = 150
        GGA_XC_OBLYP_D = 67
        GGA_XC_OPWLYP_D = 66
        GGA_XC_OPBE_D = 65
        GGA_XC_TH_FL = 196
        GGA_XC_TH_FC = 197
        GGA_XC_TH_FCFO = 198
        GGA_XC_TH_FCO = 199
        GGA_XC_TH1 = 154
        GGA_XC_TH2 = 155
        GGA_XC_TH3 = 156
        GGA_XC_TH4 = 157
        GGA_XC_VV10 = 255
        HYB_GGA_XC_CAP0 = 477
        HYB_GGA_X_N12_SX = 81
        HYB_GGA_X_SOGGA11_X = 426
        HYB_GGA_XC_B97 = 407
        HYB_GGA_XC_B97_1 = 408
        HYB_GGA_XC_B97_2 = 410
        HYB_GGA_XC_B97_K = 413
        HYB_GGA_XC_B97_3 = 414
        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_WB97 = 463
        HYB_GGA_XC_WB97X = 464
        HYB_GGA_XC_WB97X_V = 466
        HYB_GGA_XC_WB97X_D = 471
        HYB_GGA_XC_B97_1p = 266
        HYB_GGA_XC_LC_VV10 = 469
        HYB_GGA_XC_B1WC = 412
        HYB_GGA_XC_B1LYP = 416
        HYB_GGA_XC_B1PW91 = 417
        HYB_GGA_XC_mPW1PW = 418
        HYB_GGA_XC_mPW1K = 405
        HYB_GGA_XC_BHANDH = 435
        HYB_GGA_XC_BHANDHLYP = 436
        HYB_GGA_XC_MPWLYP1M = 453
        HYB_GGA_XC_B3PW91 = 401
        HYB_GGA_XC_B3LYP = 402
        HYB_GGA_XC_B3LYP5 = 475
        HYB_GGA_XC_B3P86 = 403
        HYB_GGA_XC_MPW3PW = 415
        HYB_GGA_XC_MPW3LYP = 419
        HYB_GGA_XC_MB3LYP_RC04 = 437
        HYB_GGA_XC_REVB3LYP = 454
        HYB_GGA_XC_B3LYPs = 459
        HYB_GGA_XC_CAM_B3LYP = 433
        HYB_GGA_XC_TUNED_CAM_B3LYP = 434
        HYB_GGA_XC_CAMY_B3LYP = 470
        HYB_GGA_XC_CAMY_BLYP = 455
        HYB_GGA_XC_EDF2 = 476
        HYB_GGA_XC_HSE03 = 427
        HYB_GGA_XC_HSE06 = 428
        HYB_GGA_XC_LRC_WPBEH = 465
        HYB_GGA_XC_LRC_WPBE = 473
        HYB_GGA_XC_HJS_PBE = 429
        HYB_GGA_XC_HJS_PBE_SOL = 430
        HYB_GGA_XC_HJS_B88 = 431
        HYB_GGA_XC_HJS_B97X = 432
        HYB_GGA_XC_LCY_BLYP = 468
        HYB_GGA_XC_LCY_PBE = 467
        HYB_GGA_XC_O3LYP = 404
        HYB_GGA_XC_X3LYP = 411
        HYB_GGA_XC_PBEH = 406
        HYB_GGA_XC_PBE0_13 = 456
        HYB_GGA_XC_HPBEINT = 472
        MGGA_XC_TPSSLYP1W = 242
        MGGA_C_BC95 = 240
        MGGA_C_CC06 = 229
        MGGA_C_CS = 72
        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_L = 261
        MGGA_C_MN15 = 269
        MGGA_C_PKZB = 239
        MGGA_C_TPSS = 231
        MGGA_C_REVTPSS = 241
        MGGA_C_TPSSLOC = 247
        MGGA_C_SCAN = 267
        MGGA_C_M05 = 237
        MGGA_C_M05_2X = 238
        MGGA_C_VSXC = 232
        MGGA_C_M06_L = 233
        MGGA_C_M06_HF = 234
        MGGA_C_M06 = 235
        MGGA_C_M06_2X = 236
        MGGA_C_DLDF = 37
        MGGA_X_2D_PRHG07 = 210
        MGGA_X_2D_PRHG07_PRP10 = 211
        MGGA_X_BR89 = 206
        MGGA_X_BJ06 = 207
        MGGA_X_TB09 = 208
        MGGA_X_RPP09 = 209
        MGGA_X_GVT4 = 204
        MGGA_X_LTA = 201
        MGGA_X_M05 = 214
        MGGA_X_M05_2X = 215
        MGGA_X_M06_2X = 218
        MGGA_X_M06_L = 203
        MGGA_X_M06_HF = 216
        MGGA_X_M06 = 217
        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_MS0 = 221
        MGGA_X_MS1 = 222
        MGGA_X_MS2 = 223
        MGGA_X_MVS = 257
        MGGA_X_PKZB = 213
        MGGA_X_SCAN = 263
        MGGA_X_TAU_HCTH = 205
        MGGA_X_TPSS = 202
        MGGA_X_MODTPSS = 245
        MGGA_X_REVTPSS = 212
        MGGA_X_BLOC = 244
        MGGA_XC_B97M_V = 254
        MGGA_XC_OTPSS_D = 64
        MGGA_XC_ZLP = 42
        HYB_MGGA_X_MVSH = 474
        HYB_MGGA_XC_M05 = 438
        HYB_MGGA_XC_M05_2X = 439
        HYB_MGGA_XC_B88B95 = 440
        HYB_MGGA_XC_B86B95 = 441
        HYB_MGGA_XC_PW86B95 = 442
        HYB_MGGA_XC_BB1K = 443
        HYB_MGGA_XC_MPW1B95 = 445
        HYB_MGGA_XC_MPWB1K = 446
        HYB_MGGA_XC_X1B95 = 447
        HYB_MGGA_XC_XB1K = 448
        HYB_MGGA_XC_M06_HF = 444
        HYB_MGGA_XC_M06 = 449
        HYB_MGGA_XC_M06_2X = 450
        HYB_MGGA_XC_PW6B95 = 451
        HYB_MGGA_XC_PWB6K = 452
        HYB_MGGA_XC_TPSSH = 457
        HYB_MGGA_XC_REVTPSSH = 458
        HYB_MGGA_X_DLDF = 36
        HYB_MGGA_XC_M08_HX = 460
        HYB_MGGA_XC_M08_SO = 461
        HYB_MGGA_XC_M11 = 462
        HYB_MGGA_X_MN12_SX = 248
        HYB_MGGA_X_MN15 = 268
        HYB_MGGA_X_MS2H = 224
        HYB_MGGA_X_SCAN0 = 264
        HYB_MGGA_XC_WB97M_V = 531

        # end_include_dont_touch

        def __init__(self, num):
            """
            Init.

            :param num: Number for the xc.
            """
            info = _all_xcfuncs[self.value]
            self.kind = info["Kind"]
            self.family = info["Family"]

        def __str__(self):
            return "name=%s, kind=%s, family=%s" % (
                self.name, self.kind, self.family)

        @staticmethod
        def 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
            """
            return sorted(set(d["Family"] for d in _all_xcfuncs.values()))

        @staticmethod
        def 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
            """
            return sorted(set(d["Kind"] for d in _all_xcfuncs.values()))

        @property
        def info_dict(self):
            """Dictionary with metadata. see libxc_docs.json"""
            return _all_xcfuncs[self.value]

        @property
        def is_x_kind(self):
            """True if this is an exchange-only functional"""
            return self.kind == "EXCHANGE"

        @property
        def is_c_kind(self):
            """True if this is a correlation-only functional"""
            return self.kind == "CORRELATION"

        @property
        def is_k_kind(self):
            """True if this is a kinetic functional"""
            return self.kind == "KINETIC"

        @property
        def is_xc_kind(self):
            """True if this is a exchange+correlation functional"""
            return self.kind == "EXCHANGE_CORRELATION"

        @property
        def is_lda_family(self):
            """True if this functional belongs to the LDA family."""
            return self.family == "LDA"

        @property
        def is_gga_family(self):
            """True if this functional belongs to the GGA family."""
            return self.family == "GGA"

        @property
        def is_mgga_family(self):
            """True if this functional belongs to the meta-GGA family."""
            return self.family == "MGGA"

        @property
        def is_hyb_gga_family(self):
            """True if this functional belongs to the hybrid + GGA family."""
            return self.family == "HYB_GGA"

        @property
        def is_hyb_mgga_family(self):
            """True if this functional belongs to the hybrid + meta-GGA family."""
            return self.family == "HYB_MGGA"

        def as_dict(self):
            """
            Makes LibxcFunc obey the general json interface used in pymatgen for
            easier serialization.
            """
            return {"name": self.name,
                    "@module": self.__class__.__module__,
                    "@class": self.__class__.__name__}

        @staticmethod
        def from_dict(d):
            """
            Makes LibxcFunc obey the general json interface used in pymatgen for
            easier serialization.
            """
            return LibxcFunc[d["name"]]

        def to_json(self):
            """
            Returns a json string representation of the MSONable object.
            """
            return json.dumps(self.as_dict(), cls=MontyEncoder)

    if __name__ == "__main__":
        for xc in LibxcFunc:
            print(xc)