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

[Xin Wu]

Hi,

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

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