Hi all, I am going through the process of testing and comparing Espresso’s version of B3LYP with other GTO-based software. I think I may have stumbled across a bug in trying to use “b3lypv1r”: notably, the output file reads:
Exchange-correlation = B3LYPV1R ( 0 3 0 0 0 0) Additionally, when I list the full name as "b3lp+b3lpv1r+b3lp+b3lp”, the output file reads: Exchange-correlation = B3LP+B3LPV1R+B3LP+B3LP ( 7 0 9 7 0 0) Things change for the better when I use the short name “b3lyp-v1r”, as the output reads correctly: Exchange-correlation = B3LYP-V1R ( 7 13 9 7 0 0) As I am trying to modify the source code to include a new functional based off B3LYP, this technicality is rather important. It seems that even using "b3lp-v1r” as the correlation in the full name, Espresso still interprets this to mean no correlation, or icorr=0. This seems like a parsing error somewhere; I was hoping someone could provide a patch, or give general guidance on files that I might need to look at to fix this. Thanks, Zachary Windom Graduate Student, Chemical Physics Bartlett Group, Quantum Theory Project University of Florida, Gainesville, FL _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
