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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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CI space accountancy #202

Closed nagb closed 4 years ago

nagb commented 4 years ago

Hello,

I'm trying to run a CAS(3,3) for all doublets in that space.

In theory the program should allow me to perform a state average of 8 states as indeed it states on the output:

o size of the space determinant space: 9 spin-adapted space: 8

but for some reason it only allows me to go up to 6 states. If I go any higher I get the error message:

"generate_guess produced an invalid determinant. Check the number of states being requested."

I've managed to track down the source of this message in the code as originating from src/ci/fci/fci.cc. If I understood the programming correctly it evaluates the alpha and beta spins rather than the total number of possible states.

How can this be corrected do you think?

Regards, Nuno

shiozaki commented 4 years ago

If you use

"nguess" : 100,

(or whatever large number) in the CASSCF block, you could work around the problem. The fundamental fix will take time and won't happen in the near future.

nagb commented 4 years ago

Thanks, it worked!

Would you please give that tip in the error message at least? That will warn future users.