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Symbol # Exc Vxc Fxc Kxc | Comments
--------------------------------------------------------
LDA_X 1 OK OK OK OK | relativistic version not OK
LDA_C_WIGNER 2 OK OK OK OK |
LDA_C_RPA 3 OK OK OK OK |
LDA_C_HL 4 OK OK OK OK |
LDA_C_GL 5 OK OK OK OK |
LDA_C_XALPHA 6 OK OK OK |
LDA_C_VWN 7 OK OK OK OK |
LDA_C_VWN_RPA 8 OK OK OK OK |
LDA_C_PZ 9 OK OK OK OK |
LDA_C_PZ_MOD 10 OK OK OK OK |
LDA_C_OB_PZ 11 OK OK OK OK |
LDA_C_PW 12 OK OK OK OK |
LDA_C_PW_MOD 13 OK OK OK OK |
LDA_C_OB_PW 14 OK OK OK OK |
LDA_TETER93 20 OK OK OK OK |
LDA_X_2D 19 OK OK OK OK |
LDA_C_2D_AMGB 15 OK OK OK OK |
LDA_C_2D_PRM 16 OK OK |
LDA_C_1D_CSC 18 | untested
----------------
GGA_X_PBE 101 OK OK OK |
GGA_X_PBE_R 102 OK OK OK |
GGA_X_B86 103 OK OK OK |
GGA_X_B86_R 104 OK OK OK |
GGA_X_B86_MGC 105 OK OK OK |
GGA_X_B88 106 OK OK OK |
GGA_X_G96 107 OK OK OK | This functional diverges for small x
GGA_X_PW86 108 OK OK OK |
GGA_X_PW91 109 OK OK OK |
GGA_X_OPTX 110 OK OK OK |
GGA_X_DK87_R1 111 OK OK OK | vsig, and v2sig2 are unstable when sig is very small: maybe a bug?
GGA_X_DK87_R2 112 OK OK OK | idem
GGA_X_LG93 113 OK OK OK |
GGA_X_FT97_A 114 OK OK OK |
GGA_X_FT97_B 115 OK OK OK |
GGA_X_PBE_SOL 116 OK OK OK |
GGA_X_RPBE 117 OK OK OK |
GGA_X_WC 118 OK OK OK |
GGA_X_mPW91 119 OK OK OK |
GGA_X_AM05 120 OK OK OK |
GGA_X_PBEA 121 OK OK OK |
GGA_X_MPBE 122 OK OK OK |
GGA_X_XPBE 123 OK OK OK |
GGA_C_PBE 130 OK OK OK |
GGA_C_LYP 131 |
GGA_C_P86 132 |
GGA_C_PBE_SOL 133 OK OK OK |
GGA_C_PW91 134 |
GGA_C_AM05 135 |
GGA_C_XPBE 136 OK OK OK |
GGA_C_LM 137 OK OK OK | xc-consistency complains for very small sigmas, probably numerical noise
GGA_LB 160 |
GGA_HCTH_93 161 OK OK OK |
GGA_HCTH_120 162 OK OK OK |
GGA_HCTH_147 163 OK OK OK |
GGA_HCTH_407 164 OK OK OK |
GGA_EDF1 165 |
GGA_XLYP 166 |
GGA_XC_B97 167 OK OK OK | slight discrepancy with repository for a couple of cases
GGA_XC_B97_1 168 OK OK OK |
GGA_XC_B97_2 169 OK OK OK |
GGA_XC_B97_D 170 OK OK OK |
GGA_XC_B97_K 171 OK OK OK |
GGA_XC_B97_3 172 OK OK OK |
----------------
HYB_GGA_B3PW91 401 |
HYB_GGA_B3LYP 402 OK OK |
HYB_GGA_B3P86 403 |
HYB_GGA_O3LYP 404 |
HYB_GGA_PBEH 406 |
HYB_GGA_X3LYP 411 |
HYB_GGA_B1WC 412 |
----------------
MGGA_X_TPSS 201 |
MGGA_C_TPSS 202 |
----------------
LCA_OMC 301 |
LCA_LCH 302 |