[CP2K-user] How to print the molecular orbitals in vectorized format?

[msha...@gmail.com]

Hello everyone,

I wanted to know how can we print out the molecular orbitals in vectorized 
format? In fact, I want to compute the overlaps between molecular orbitals 
between two wavefunctions of two geometries at two time steps in MD, and 
just wanted to know is that what would be the best way to compute the 
overlaps between the "molecular orbitals" at those two time steps? 

As far as I see in the &PRINT/&MO section, the orbitals are printed in AO 
basis, so the computing <MO(t)|MO(t+dt)> would require computing 
<AO(t)|AO(t+dt)> matrices and knowing just the eigenvectors may be 
insufficient. So, I need to know how to print those molecular orbitals in 
such a way to compute the overlaps between two time step without need to 
compute <AO(t)|AO(t+dt)> matrices? 

Thanks in advance.

Mohammad.
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