initial guess orbitals for OT
decarlos... at gmail.com
Sat Mar 2 18:33:48 CET 2013
I'm posting to see if anyone can explain how the guess orbitals, required
to initiate the SCF when using the orbital transformation method, are
generated. I've looked through the source code and it appears as if the
guess vectors are built using a random number generator, or something
similar in spirit, but I may be misinterpreting the code. Any insight into
how the initial orbital set is constructed would be helpful.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user