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@hokru
Last active April 20, 2020 16:18
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LibXC 4.3.4 density cutoffs
XC_GGA_X_HJS_B88_V2 1e-06
XC_GGA_X_GG99 5e-07
XC_GGA_X_KGG99 5e-07
XC_MGGA_X_MBEEF 5e-07
XC_GGA_X_HJS_B88 1e-07
XC_GGA_X_ITYH 1e-08
XC_GGA_X_LCGAU 1e-08
XC_GGA_X_LCGAU_CORE 1e-08
XC_GGA_X_LC2GAU 1e-08
XC_LDA_C_2D_AMGB 1e-09
XC_MGGA_C_TPSSLOC 1e-09
XC_GGA_C_GAPC 1e-10
XC_GGA_C_Q2D 1e-10
XC_GGA_C_ZVPBELOC 1e-10
XC_HYB_GGA_XC_APBE0 1e-10
XC_HYB_GGA_XC_HAPBE 1e-10
XC_MGGA_X_MBEEFVDW 1e-10
XC_GGA_X_HJS_B97X 1e-10
XC_GGA_C_ZVPBEINT 1e-10
XC_GGA_C_ZVPBESOL 1e-10
XC_GGA_C_WI 1e-10
XC_HYB_MGGA_X_M11 1e-11
XC_HYB_MGGA_X_REVM11 1e-11
XC_GGA_C_PBELOC 1e-11
XC_MGGA_X_RSCAN 1e-11
XC_GGA_X_HJS_PBE 5e-12
XC_GGA_X_HJS_PBE_SOL 5e-12
XC_GGA_C_LM 1e-12
XC_GGA_C_PBE 1e-12
XC_GGA_C_PBE_SOL 1e-12
XC_GGA_C_XPBE 1e-12
XC_GGA_C_PBE_JRGX 1e-12
XC_GGA_C_RGE2 1e-12
XC_GGA_C_APBE 1e-12
XC_GGA_C_SPBE 1e-12
XC_GGA_C_PBEINT 1e-12
XC_GGA_C_PBEFE 1e-12
XC_GGA_C_PBE_MOL 1e-12
XC_GGA_C_TM_PBE 1e-12
XC_GGA_C_MGGAC 1e-12
XC_GGA_C_WL 1e-12
XC_GGA_X_PBEINT 1e-12
XC_MGGA_X_2D_PRHG07 1e-12
XC_GGA_XC_BEEFVDW 1e-12
XC_GGA_C_PBE_VWN 1e-12
XC_MGGA_X_MGGAC 1e-12
XC_MGGA_X_BR89 1e-12
XC_MGGA_X_BR89_1 1e-12
XC_MGGA_X_MBRXH_BG 1e-12
XC_MGGA_X_BR89_EXPLICIT 1e-12
XC_MGGA_X_BR89_EXPLICIT_1 1e-12
XC_GGA_C_ZPBEINT 1e-12
XC_GGA_C_ZPBESOL 1e-12
XC_GGA_C_OPTC 1e-12
XC_GGA_C_PW91 1e-12
XC_GGA_C_SG4 1e-12
XC_MGGA_X_MBRXC_BG 1e-12
XC_MGGA_X_REVM06_L 5e-13
XC_LDA_X_ERF 1e-13
XC_HYB_MGGA_XC_WB97M_V 1e-13
XC_MGGA_C_REVTPSS 1e-13
XC_MGGA_C_REVTM 1e-13
XC_MGGA_X_M11_L 1e-13
XC_LDA_C_PMGB06 1e-13
XC_MGGA_C_PKZB 1e-13
XC_GGA_K_MEYER 5e-14
XC_LDA_C_PK09 1e-14
XC_GGA_C_WI0 1e-14
XC_MGGA_C_DLDF 5e-15
XC_MGGA_C_M05 1e-15
XC_MGGA_C_M05_2X 1e-15
XC_GGA_X_LG93 1e-15
XC_GGA_XC_TH4 1e-15
XC_HYB_MGGA_X_BMK 1e-15
XC_GGA_C_GAM 1e-15
XC_MGGA_C_RSCAN 1e-15
XC_MGGA_C_M06_L 1e-15
XC_MGGA_C_M06_HF 1e-15
XC_MGGA_C_M06 1e-15
XC_MGGA_C_M06_2X 1e-15
XC_MGGA_C_REVM06_L 1e-15
XC_MGGA_C_REVM06 1e-15
XC_GGA_X_PBEPOW 1e-15
XC_GGA_X_LV_RPW86 1e-15
XC_GGA_X_SG4 1e-15
XC_HYB_MGGA_XC_B0KCIS 1e-15
XC_GGA_C_REGTPSS 1e-16
XC_LDA_C_LP96 1e-16
XC_LDA_K_LP96 1e-16
XC_LDA_C_HL 1e-16
XC_GGA_C_HCTH_A 1e-16
XC_GGA_X_HTBS 1e-16
XC_LDA_C_GL 1e-17
XC_LDA_C_VBH 1e-17
XC_GGA_XC_TH2 1e-17
XC_GGA_XC_TH3 1e-18
XC_GGA_C_GAPLOC 1e-18
XC_GGA_X_2D_B86 1e-18
XC_GGA_X_SFAT 1e-19
XC_GGA_X_SFAT_PBE 1e-19
XC_HYB_MGGA_X_M05 1e-20
XC_HYB_MGGA_X_M05_2X 1e-20
XC_HYB_MGGA_X_M06_2X 1e-20
XC_GGA_C_N12 1e-20
XC_GGA_C_N12_SX 1e-20
XC_GGA_C_BMK 1e-20
XC_GGA_C_TAU_HCTH 1e-20
XC_GGA_C_HYB_TAU_HCTH 1e-20
XC_HYB_MGGA_X_M08_HX 1e-20
XC_HYB_MGGA_X_M08_SO 1e-20
XC_MGGA_C_SCANL 1e-20
XC_MGGA_C_SCANL_RVV10 1e-20
XC_MGGA_C_SCANL_VV10 1e-20
XC_MGGA_X_GX 1e-20
XC_GGA_C_CS1 1e-20
XC_MGGA_X_SCANL 1e-20
XC_MGGA_X_REVSCANL 1e-20
XC_MGGA_X_TASK 1e-20
XC_GGA_X_MPBE 1e-21
XC_GGA_K_LC94 1e-21
XC_GGA_K_PBE3 1e-21
XC_GGA_K_PBE4 1e-21
XC_HYB_GGA_XC_B97 1e-21
XC_HYB_GGA_XC_B97_1 1e-21
XC_HYB_GGA_XC_B97_2 1e-21
XC_GGA_XC_B97_D 1e-21
XC_HYB_GGA_XC_B97_K 1e-21
XC_HYB_GGA_XC_B97_3 1e-21
XC_GGA_XC_HCTH_93 1e-21
XC_GGA_XC_HCTH_120 1e-21
XC_GGA_XC_HCTH_147 1e-21
XC_GGA_XC_HCTH_407 1e-21
XC_HYB_GGA_XC_SB98_1A 1e-21
XC_HYB_GGA_XC_SB98_1B 1e-21
XC_HYB_GGA_XC_SB98_1C 1e-21
XC_HYB_GGA_XC_SB98_2A 1e-21
XC_HYB_GGA_XC_SB98_2B 1e-21
XC_HYB_GGA_XC_SB98_2C 1e-21
XC_GGA_XC_B97_GGA1 1e-21
XC_GGA_XC_HCTH_P14 1e-21
XC_GGA_XC_HCTH_P76 1e-21
XC_GGA_XC_HCTH_407P 1e-21
XC_HYB_GGA_XC_B97_1P 1e-21
XC_GGA_XC_HLE16 1e-21
XC_HYB_MGGA_X_DLDF 1e-22
XC_GGA_X_FT97_A 1e-22
XC_GGA_X_FT97_B 1e-22
XC_GGA_X_SSB_SW 1e-22
XC_GGA_X_OPTX 1e-22
XC_MGGA_X_M06_L 1e-22
XC_GGA_X_2D_B88 1e-22
XC_MGGA_X_RTPSS 1e-23
XC_MGGA_X_SCAN 1e-23
XC_MGGA_X_REVSCAN 1e-23
XC_GGA_X_2D_B86_MGC 1e-23
XC_MGGA_X_2D_PRHG07_PRP10 1e-23
XC_MGGA_X_RLDA 1e-23
XC_MGGA_X_MK00 1e-23
XC_MGGA_X_MK00B 1e-23
XC_MGGA_X_TAU_HCTH 1e-23
XC_HYB_MGGA_X_TAU_HCTH 1e-23
XC_HYB_MGGA_XC_B98 1e-23
XC_MGGA_X_GDME_NV 1e-23
XC_MGGA_X_GDME_0 1e-23
XC_MGGA_X_GDME_KOS 1e-23
XC_MGGA_X_GDME_VT 1e-23
XC_MGGA_X_PKZB 1e-23
XC_MGGA_C_M08_HX 1e-23
XC_MGGA_C_M08_SO 1e-23
XC_MGGA_C_M11 1e-23
XC_MGGA_C_M11_L 1e-23
XC_MGGA_C_MN12_L 1e-23
XC_MGGA_C_MN12_SX 1e-23
XC_MGGA_C_MN15_L 1e-23
XC_MGGA_C_MN15 1e-23
XC_MGGA_C_REVM11 1e-23
XC_MGGA_C_VSXC 1e-23
XC_MGGA_X_LTA 1e-23
XC_MGGA_X_TLDA 1e-23
XC_MGGA_C_TPSS 1e-23
XC_MGGA_C_TM 1e-23
XC_MGGA_X_TM 1e-23
XC_MGGA_XC_ZLP 1e-23
XC_MGGA_XC_B97M_V 1e-23
XC_MGGA_XC_HLE17 1e-23
XC_GGA_X_SSB_D 1e-23
XC_MGGA_X_SA_TPSS 1e-23
XC_MGGA_X_REGTPSS 1e-23
XC_MGGA_X_EDMGGA 1e-23
XC_MGGA_K_PC07 1e-23
XC_MGGA_XC_OTPSS_D 1e-23
XC_MGGA_X_B00 1e-23
XC_MGGA_XC_TPSSLYP1W 1e-23
XC_MGGA_XC_CC06 1e-23
XC_MGGA_X_MVSB 1e-23
XC_MGGA_X_MVSBS 1e-23
XC_MGGA_X_MVS 1e-23
XC_MGGA_C_BC95 1e-23
XC_MGGA_X_GVT4 1e-23
XC_MGGA_X_MN12_L 1e-23
XC_MGGA_X_MN15_L 1e-23
XC_HYB_MGGA_X_MN15 1e-23
XC_MGGA_X_BJ06 1e-23
XC_MGGA_X_TB09 1e-23
XC_MGGA_X_RPP09 1e-23
XC_MGGA_X_VT84 1e-23
XC_GGA_C_SOGGA11 1e-23
XC_GGA_C_SOGGA11_X 1e-23
XC_HYB_GGA_XC_WB97 1e-23
XC_HYB_GGA_XC_WB97X 1e-23
XC_HYB_GGA_XC_WB97X_V 1e-23
XC_HYB_GGA_XC_WB97X_D 1e-23
XC_MGGA_X_2D_JS17 1e-23
XC_MGGA_X_MS0 1e-23
XC_MGGA_X_MS1 1e-23
XC_MGGA_X_MS2 1e-23
XC_MGGA_X_MS2B 1e-23
XC_MGGA_X_MS2BS 1e-23
XC_MGGA_X_REVTM 1e-23
XC_MGGA_X_TPSS 1e-23
XC_MGGA_X_MODTPSS 1e-23
XC_MGGA_X_REVTPSS 1e-23
XC_MGGA_X_BLOC 1e-23
XC_MGGA_X_PBE_GX 1e-23
XC_GGA_XC_LB07 5e-24
XC_LDA_XC_BN05 5e-24
XC_LDA_XC_TIH 5e-24
XC_LDA_K_TF 1e-24
XC_LDA_K_LP 1e-24
XC_GGA_X_HERMAN 1e-24
XC_GGA_C_OP_G96 1e-24
XC_LDA_XC_TETER93 1e-24
XC_LDA_C_RC04 1e-24
XC_GGA_X_PW91 1e-24
XC_LDA_C_CHACHIYO 1e-24
XC_LDA_C_KARASIEV 1e-24
XC_MGGA_C_B88 1e-24
XC_LDA_C_ML1 1e-24
XC_LDA_C_ML2 1e-24
XC_LDA_C_VWN_3 1e-24
XC_LDA_X_REL 1e-24
XC_GGA_C_W94 1e-24
XC_GGA_X_AIRY 1e-24
XC_GGA_X_AK13 1e-24
XC_GGA_X_NCAP 1e-24
XC_LDA_XC_KSDT 1e-24
XC_LDA_XC_GDSMFB 1e-24
XC_GGA_X_DK87_R1 1e-24
XC_GGA_X_DK87_R2 1e-24
XC_LDA_C_VWN_4 1e-24
XC_LDA_X 1e-24
XC_LDA_C_XALPHA 1e-24
XC_LDA_X_RAE 1e-24
XC_LDA_X_2D 1e-24
XC_MGGA_C_CS 1e-24
XC_GGA_X_BEEFVDW 1e-24
XC_GGA_C_CHACHIYO 1e-24
XC_GGA_C_AM05 1e-24
XC_GGA_X_HCTH_A 1e-24
XC_MGGA_XC_LP90 1e-24
XC_GGA_X_SSB 1e-24
XC_LDA_C_VWN_RPA 1e-24
XC_GGA_X_PW86 1e-24
XC_GGA_X_RPW86 1e-24
XC_GGA_X_BPCCAC 1e-24
XC_GGA_K_GDS08 1e-24
XC_GGA_K_GHDS10 1e-24
XC_GGA_K_GHDS10R 1e-24
XC_GGA_K_TKVLN 1e-24
XC_LDA_X_SLOC 1e-24
XC_GGA_X_N12 1e-24
XC_HYB_GGA_X_N12_SX 1e-24
XC_GGA_X_GAM 1e-24
XC_LDA_K_ZLP 1e-24
XC_LDA_C_VWN_1 1e-24
XC_LDA_C_PZ 1e-24
XC_LDA_C_PZ_MOD 1e-24
XC_LDA_C_OB_PZ 1e-24
XC_GGA_X_CAP 1e-24
XC_GGA_XC_XLYP 1e-24
XC_GGA_XC_PBE1W 1e-24
XC_GGA_XC_MPWLYP1W 1e-24
XC_LDA_C_VWN 1e-24
XC_GGA_X_AM05 1e-24
XC_LDA_C_WIGNER 1e-24
XC_LDA_XC_LP_A 1e-24
XC_LDA_XC_LP_B 1e-24
XC_LDA_C_MCWEENY 1e-24
XC_LDA_C_BR78 1e-24
XC_LDA_C_OW_LYP 1e-24
XC_LDA_C_OW 1e-24
XC_GGA_XC_KT1 1e-24
XC_GGA_XC_KT2 1e-24
XC_GGA_XC_KT3 1e-24
XC_GGA_X_G96 1e-24
XC_GGA_X_B86 1e-24
XC_GGA_X_B86_MGC 1e-24
XC_GGA_X_B86_R 1e-24
XC_GGA_X_OPTB86B_VDW 1e-24
XC_LDA_K_GDS08_WORKER 1e-24
XC_LDA_C_PW 1e-24
XC_LDA_C_PW_MOD 1e-24
XC_LDA_C_OB_PW 1e-24
XC_LDA_C_PW_RPA 1e-24
XC_LDA_C_UPW92 1e-24
XC_LDA_C_RPW92 1e-24
XC_LDA_C_VWN_2 1e-24
XC_LDA_C_CHACHIYO_MOD 1e-24
XC_LDA_C_KARASIEV_MOD 1e-24
XC_MGGA_C_KCIS 1e-24
XC_GGA_K_EXP4 1e-25
XC_GGA_K_LLP 1e-25
XC_GGA_K_FR_B88 1e-25
XC_GGA_C_ACGGAP 1e-25
XC_GGA_X_CHACHIYO 1e-25
XC_GGA_X_BAYESIAN 1e-25
XC_GGA_C_ACGGA 1e-25
XC_GGA_X_EV93 1e-25
XC_GGA_X_ECMV92 1e-25
XC_GGA_K_DK 1e-25
XC_GGA_K_VSK 1e-25
XC_GGA_K_VJKS 1e-25
XC_GGA_K_ERNZERHOF 1e-25
XC_GGA_K_TFVW 1e-25
XC_GGA_K_GE2 1e-25
XC_GGA_K_GOLDEN 1e-25
XC_GGA_K_YT65 1e-25
XC_GGA_K_BALTIN 1e-25
XC_GGA_K_LIEB 1e-25
XC_GGA_K_ABSP1 1e-25
XC_GGA_K_ABSP2 1e-25
XC_GGA_K_ABSP3 1e-25
XC_GGA_K_ABSP4 1e-25
XC_GGA_K_GR 1e-25
XC_GGA_C_REVTCA 1e-25
XC_GGA_C_P86 1e-25
XC_GGA_C_OP_PBE 1e-25
XC_GGA_X_B88 1e-25
XC_GGA_X_OPTB88_VDW 1e-25
XC_GGA_X_MB88 1e-25
XC_GGA_X_EB88 1e-25
XC_GGA_X_B88M 1e-25
XC_GGA_X_B88_6311G 1e-25
XC_GGA_K_OL2 5e-26
XC_GGA_K_OL1 5e-26
XC_LDA_C_1D_CSC 5e-26
XC_GGA_K_THAKKAR 5e-26
XC_GGA_X_OL2 5e-26
XC_GGA_C_OP_PW91 1e-26
XC_MGGA_C_REVSCAN 1e-26
XC_LDA_X_1D_EXPONENTIAL 1e-26
XC_MGGA_C_SCAN 1e-26
XC_GGA_X_FD_LB94 1e-26
XC_GGA_X_FD_REVLB94 1e-26
XC_LDA_X_1D_SOFT 1e-26
XC_GGA_C_SCAN_E0 1e-26
XC_LDA_C_1D_LOOS 5e-28
XC_GGA_X_MPW91 1e-31
XC_LDA_XC_ZLP 1e-32
XC_GGA_X_2D_PBE 1e-32
XC_GGA_C_OP_B88 1e-32
XC_GGA_C_TCA 1e-32
XC_GGA_X_SOGGA11 1e-32
XC_HYB_GGA_X_SOGGA11_X 1e-32
XC_HYB_MGGA_X_SCAN0 1e-32
XC_HYB_MGGA_X_REVSCAN0 1e-32
XC_HYB_MGGA_X_MVSH 1e-32
XC_GGA_C_OP_XALPHA 1e-32
XC_GGA_X_LB 1e-32
XC_GGA_X_LBM 1e-32
XC_GGA_X_PBE 1e-32
XC_GGA_X_PBE_R 1e-32
XC_GGA_X_PBE_SOL 1e-32
XC_GGA_X_XPBE 1e-32
XC_GGA_X_PBE_JSJR 1e-32
XC_GGA_X_PBEK1_VDW 1e-32
XC_GGA_X_APBE 1e-32
XC_GGA_X_PBE_TCA 1e-32
XC_GGA_X_PBE_MOL 1e-32
XC_GGA_X_BCGP 1e-32
XC_GGA_X_PBEFE 1e-32
XC_GGA_X_LAMBDA_LO_N 1e-32
XC_GGA_X_LAMBDA_CH_N 1e-32
XC_GGA_X_LAMBDA_OC2_N 1e-32
XC_GGA_XC_EDF1 1e-32
XC_GGA_X_OPTPBE_VDW 1e-32
XC_GGA_XC_MOHLYP 1e-32
XC_GGA_XC_MOHLYP2 1e-32
XC_GGA_X_SOGGA 1e-32
XC_GGA_X_LSRPBE 1e-32
XC_HYB_GGA_XC_CAMY_BLYP 1e-32
XC_GGA_X_Q2D 1e-32
XC_HYB_GGA_XC_PBEH 1e-32
XC_HYB_GGA_XC_PBE0_13 1e-32
XC_HYB_GGA_XC_HPBEINT 1e-32
XC_HYB_GGA_XC_PBE_MOL0 1e-32
XC_HYB_GGA_XC_PBE_SOL0 1e-32
XC_HYB_GGA_XC_PBEB0 1e-32
XC_HYB_GGA_XC_PBE_MOLB0 1e-32
XC_HYB_GGA_XC_PBE50 1e-32
XC_GGA_X_WC 1e-32
XC_GGA_X_VMT_PBE 1e-32
XC_GGA_X_VMT_GE 1e-32
XC_GGA_X_LSPBE 1e-32
XC_GGA_XC_OBLYP_D 1e-32
XC_GGA_XC_OPWLYP_D 1e-32
XC_GGA_XC_OPBE_D 1e-32
XC_GGA_X_PBEA 1e-32
XC_GGA_XC_NCAP 1e-32
XC_HYB_GGA_XC_CAMY_B3LYP 1e-32
XC_HYB_GGA_XC_CAMY_PBEH 1e-32
XC_GGA_C_LYP 1e-32
XC_GGA_C_TM_LYP 1e-32
XC_HYB_MGGA_X_PJS18 1e-32
XC_GGA_X_RPBE 1e-32
XC_HYB_GGA_XC_LCY_BLYP 1e-32
XC_GGA_X_WPBEH 1e-32
XC_HYB_LDA_XC_LDA0 1e-32
XC_HYB_GGA_XC_O3LYP 1e-32
XC_HYB_GGA_XC_X3LYP 1e-32
XC_GGA_X_VMT84_PBE 1e-32
XC_GGA_X_VMT84_GE 1e-32
XC_MGGA_C_REVSCAN_VV10 1e-32
XC_HYB_GGA_XC_CAM_B3LYP 1e-32
XC_HYB_GGA_XC_TUNED_CAM_B3LYP 1e-32
XC_HYB_GGA_XC_RCAM_B3LYP 1e-32
XC_HYB_GGA_XC_CAM_PBEH 1e-32
XC_GGA_K_PEARSON 1e-32
XC_GGA_X_S12G 1e-32
XC_HYB_GGA_X_S12H 1e-32
XC_GGA_XC_VV10 1e-32
XC_HYB_GGA_XC_LC_VV10 1e-32
XC_HYB_GGA_XC_LC_BLYP 1e-32
XC_HYB_GGA_XC_CAM_QTP_00 1e-32
XC_HYB_GGA_XC_CAM_QTP_01 1e-32
XC_HYB_GGA_XC_CAM_QTP_02 1e-32
XC_HYB_GGA_XC_LC_QTP 1e-32
XC_HYB_MGGA_XC_EDMGGAH 1e-32
XC_HYB_MGGA_XC_B88B95 1e-32
XC_HYB_MGGA_XC_B86B95 1e-32
XC_HYB_MGGA_XC_PW86B95 1e-32
XC_HYB_MGGA_XC_BB1K 1e-32
XC_HYB_MGGA_XC_MPW1B95 1e-32
XC_HYB_MGGA_XC_MPWB1K 1e-32
XC_HYB_MGGA_XC_X1B95 1e-32
XC_HYB_MGGA_XC_XB1K 1e-32
XC_HYB_MGGA_XC_PW6B95 1e-32
XC_HYB_MGGA_XC_PWB6K 1e-32
XC_GGA_K_PERDEW 1e-32
XC_HYB_GGA_XC_LCY_PBE 1e-32
XC_GGA_XC_TH_FL 1e-32
XC_GGA_XC_TH_FC 1e-32
XC_GGA_XC_TH_FCFO 1e-32
XC_GGA_XC_TH_FCO 1e-32
XC_GGA_XC_TH1 1e-32
XC_GGA_X_LAG 1e-32
XC_GGA_X_PBETRANS 1e-32
XC_MGGA_C_SCAN_RVV10 1e-32
XC_MGGA_C_SCAN_VV10 1e-32
XC_GGA_K_FR_PW86 1e-32
XC_GGA_X_C09X 1e-32
XC_GGA_K_VW 1e-32
XC_GGA_K_LUDENA 1e-32
XC_GGA_K_GP85 1e-32
XC_HYB_LDA_XC_CAM_LDA0 1e-32
XC_LDA_C_GK72 1e-32
XC_HYB_GGA_XC_HSE03 1e-32
XC_HYB_GGA_XC_HSE06 1e-32
XC_HYB_GGA_XC_HSE12 1e-32
XC_HYB_GGA_XC_HSE12S 1e-32
XC_HYB_GGA_XC_HSE_SOL 1e-32
XC_HYB_GGA_XC_LC_WPBE 1e-32
XC_HYB_GGA_XC_LRC_WPBEH 1e-32
XC_HYB_GGA_XC_LRC_WPBE 1e-32
XC_HYB_GGA_XC_LC_WPBE_WHS 1e-32
XC_HYB_GGA_XC_LC_WPBEH_WHS 1e-32
XC_HYB_GGA_XC_LC_WPBE08_WHS 1e-32
XC_HYB_GGA_XC_LC_WPBESOL_WHS 1e-32
XC_HYB_GGA_XC_HJS_PBE 1e-32
XC_HYB_GGA_XC_HJS_PBE_SOL 1e-32
XC_HYB_GGA_XC_HJS_B88 1e-32
XC_HYB_GGA_XC_HJS_B97X 1e-32
XC_HYB_GGA_XC_CAP0 1e-32
XC_HYB_MGGA_XC_TPSSH 1e-32
XC_HYB_MGGA_XC_REVTPSSH 1e-32
XC_HYB_MGGA_X_JS18 1e-32
XC_GGA_XC_PBELYP1W 1e-32
XC_GGA_C_FT97 1e-32
XC_GGA_K_APBE 1e-32
XC_GGA_K_REVAPBE 1e-32
XC_GGA_K_TW1 1e-32
XC_GGA_K_TW2 1e-32
XC_GGA_K_TW3 1e-32
XC_GGA_K_TW4 1e-32
XC_HYB_MGGA_XC_MPW1KCIS 1e-32
XC_HYB_MGGA_XC_MPWKCIS1K 1e-32
XC_HYB_MGGA_XC_PBE1KCIS 1e-32
XC_HYB_MGGA_XC_TPSS1KCIS 1e-32
XC_GGA_K_APBEINT 1e-32
XC_GGA_K_REVAPBEINT 1e-32
XC_HYB_GGA_XC_B3PW91 1e-32
XC_HYB_GGA_XC_B3LYP 1e-32
XC_HYB_GGA_XC_B3LYP5 1e-32
XC_HYB_GGA_XC_B3P86 1e-32
XC_HYB_GGA_XC_MPW3PW 1e-32
XC_HYB_GGA_XC_MPW3LYP 1e-32
XC_HYB_GGA_XC_MB3LYP_RC04 1e-32
XC_HYB_GGA_XC_REVB3LYP 1e-32
XC_HYB_GGA_XC_B3LYPS 1e-32
XC_HYB_GGA_XC_B5050LYP 1e-32
XC_HYB_GGA_XC_KMLYP 1e-32
XC_HYB_GGA_XC_QTP17 1e-32
XC_HYB_GGA_XC_APF 1e-32
XC_HYB_GGA_XC_WC04 1e-32
XC_HYB_GGA_XC_WP04 1e-32
XC_HYB_GGA_XC_B3LYP_MCM1 1e-32
XC_HYB_GGA_XC_B3LYP_MCM2 1e-32
XC_HYB_MGGA_X_MN12_SX 1e-32
XC_GGA_X_RGE2 1e-32
XC_HYB_MGGA_X_M06_HF 1e-32
XC_HYB_MGGA_X_M06 1e-32
XC_HYB_MGGA_X_REVM06 1e-32
XC_LDA_C_2D_PRM 1e-32
XC_GGA_X_KT1 1e-32
XC_LDA_XC_1D_EHWLRG_1 1e-32
XC_LDA_XC_1D_EHWLRG_2 1e-32
XC_LDA_XC_1D_EHWLRG_3 1e-32
XC_HYB_GGA_XC_EDF2 1e-32
XC_LDA_C_RPA 1e-32
XC_HYB_MGGA_X_MS2H 1e-32
XC_HYB_GGA_XC_B1WC 1e-32
XC_HYB_GGA_XC_B1LYP 1e-32
XC_HYB_GGA_XC_B1PW91 1e-32
XC_HYB_GGA_XC_MPW1LYP 1e-32
XC_HYB_GGA_XC_MPW1PBE 1e-32
XC_HYB_GGA_XC_MPW1PW 1e-32
XC_HYB_GGA_XC_MPW1K 1e-32
XC_HYB_GGA_XC_BHANDH 1e-32
XC_HYB_GGA_XC_BHANDHLYP 1e-32
XC_HYB_GGA_XC_BLYP35 1e-32
XC_HYB_GGA_XC_MPWLYP1M 1e-32
XC_LDA_C_GOMBAS 1e-32
# file to read libxc src/*.c files and look for the cutoff value
# saves dict as pickle
# execute in libxc root dir
import os
import pickle
# global dict
xc = {}
src_files=[]
exceptions=['./src/func_info.c','./src/functionals.c']
def process_files(filename):
with open(filename) as fn:
f = fn.readlines()
# print(fn)
c=0
# print(f[3])
for line in f:
# print(line.strip())
c+=1
if 'const xc_func_info_type' in line:
name=f[c].rstrip("\n").rstrip(",")
tmp=f[c+6].split(',')
# if(len(tmp)>0):
# note=tmp[1]
thres=float(tmp[0])
xc[name]=thres
if __name__ == "__main__":
for file in os.listdir('./src'):
if file.endswith(".c"):
src_files.append("./src/"+file)
for f in src_files[:]:
if f in exceptions: continue
# print(f)
process_files(f)
# print(xc)
xc_file=open('xc_thresholds.pkl','wb')
pickle.dump(xc,xc_file)
for i in sorted(xc,key=xc.get,reverse=True):
# if ( xc[i] > 1e-12):
print(i,xc[i])
@loriab
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loriab commented Apr 20, 2020

quite the wide range of cutoffs

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