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.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
()[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
¶ 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