[CP2K-user] positive definiteness of M_all in orbital transformation

Xin Wu ichb... at gmail.com
Wed May 8 08:29:26 UTC 2019


Is the positive definiteness of the matrix M_all always preserved during 
the orbital transformation procedure, if the FULL_ALL preconditioner and 
small ENERGY_GAP are used? I encountered some problems due to the failed 
Cholesky factorization.

Thank you in advance!

Xin Wu

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190508/804b28a9/attachment.htm>

More information about the CP2K-user mailing list