Surfaced by the cross-code XC mapping audit (LibXC + code-output angles). These need a version/doc check before changing:
- exciting code 300 — mapped to
[GGA_C_BGCP, GGA_X_PBE], but code 300 appears to be acPBE (asymptotically-corrected PBE), and GGA_C_BGCP does not resolve in LibXC 7.0.0 (renamed GGA_C_ACGGA). Decide the correct components for exciting xctype=300.
- exciting code 408 — mapped to
HYB_GGA_XC_HSE03; current exciting may define 408 as HSE06. Verify against the targeted exciting release.
- CRYSTAL
LC-WPBE — mapped to HYB_GGA_XC_LRC_WPBE (Rohrdanz, id 473); the name usually denotes HYB_GGA_XC_LC_WPBE (Vydrov-Scuseria, id 478). Verify against CRYSTAL docs.
Confirmed audit fixes were applied in the XC parser branch; these three are deferred pending confirmation.
Surfaced by the cross-code XC mapping audit (LibXC + code-output angles). These need a version/doc check before changing:
[GGA_C_BGCP, GGA_X_PBE], but code 300 appears to be acPBE (asymptotically-corrected PBE), andGGA_C_BGCPdoes not resolve in LibXC 7.0.0 (renamedGGA_C_ACGGA). Decide the correct components for excitingxctype=300.HYB_GGA_XC_HSE03; current exciting may define 408 as HSE06. Verify against the targeted exciting release.LC-WPBE— mapped toHYB_GGA_XC_LRC_WPBE(Rohrdanz, id 473); the name usually denotesHYB_GGA_XC_LC_WPBE(Vydrov-Scuseria, id 478). Verify against CRYSTAL docs.Confirmed audit fixes were applied in the XC parser branch; these three are deferred pending confirmation.