printing eigenvectors and overlap for each MD step

Sharma SRK Chaitanya Yamijala sharma... at
Tue Jan 9 00:54:00 UTC 2018

Dear CP2K developers,

We would like to implement on-the-fly surface hopping (within the classical
path approximation) in the CP2K package. We already have a version of our
SH code which can read the eigenvectors, eigenvalues, and overlap matrices
and perform the dynamics (we have tested this code using the outputs of
DFTB+ package). So, we would like to know which part of the CP2K code we
need to modify to print the eigenvectors, eigenvalues, and overlap at the
end of each MD time-step while performing a BOMD calculation. We are aware
that the information will be huge but we would like to start with small
systems and test our code. Then, would like to go to the on-the-fly

Your help is much appreciated.

Thanks and regards,
SRK *Chaitanya* Sharma, Yamijala.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list