Initial guess of the density matrix
fsch... at pci.uzh.ch
Fri Feb 12 12:11:06 CET 2010
actually there is a second way, which could solve your problem, in
case the intial guess is not sufficient.
CP2K provides a section WFN_MIX in QS%PRINT. This keyword can be used
to reorder the MOs in the restart file.
It has to be used as follows:
You need to run a complete wavefunction optimization, and specify:
RESULT_MO_INDEX as the index of the MO to be modified (you can specify
the spin of this MO as well) and
ORIG_MO_INDEX to be the MO from which the WFN to be pasted originates
If you want for example to swap the alpha and beta spins of two states
(1 and 2) you will have to specify
like this the beta WFN of MO 2 is moved to alpha MO 1 and alpha MO1 is
moved to beta MO 2.
If you now do a restart using the RESTART_WFN (the modified WFN simply
replaces the original RESTART_WFN, therefore, the restart file won't
have a special name), the inital guess will have the state specified
I don't know if this really fits your problem, but as far as I could
see, it should work.
Don't know if this solution
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