Libxc mapping errors
Some functional names are not correctly mapped to their counterparts. A (non-exhaustive) list with suggested corrections includes:
- HYB_B2PLYP (Gaussian) -> HYB_GGA_XC_B2PLYP (https://gaussian.com/mp/)
- HF_X (VASP) -> [GGA_X_OPTB86B_VDW, GGA_C_PBE] (https://www.vasp.at/wiki/index.php/GGA)
- HS_X (Orca) -> X_HF
- HYB_GGA_XC_– (VASP, GGA = --) -> The GGA functional is defined by the POTCAR files (https://www.vasp.at/wiki/index.php/GGA). In most of these cases, the GGA would be PBE with HF mixing, i.e. HYB_GGA_XC_PBEH
- VWN5-RPA (ORCA) -> instead of being LDA_C_VWN_RPA, they are a hybrid functional (alpha = 0.666667) with [LDA_C_VWN, LDA_X]
- XWPBE (CP2K) -> HYB_GGA_XC_HSE03, revised version, though libxc does not distinguish (https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/XWPBE.html, https://doi.org/10.1063/1.1668634)
- vdw_c_df_cx (Quantum Espresso) -> GGA_XC_BEEFVDW