[gpaw-users] start a calculation using results from different software

[Alex Eftimiades]

I have been looking into hotbit, an ase compatible DFTB software, and  
I was wondering if there might be a way to start a calculation with  
hotbit and hand over the results to gpaw. I would like to be able to  
do something along the lines of:

gpaw_calculator=GPAW{...}
hotbit_calculator=Hotbit{...}
atoms=....
atoms.set_calculator(hotbit_calculator)
atoms.get_potential_energy()
gpaw_calculator 
.set_density_matrix(hotbit_calculator.get_density_matrix())
gpaw_calculator.set_grid_spacing(hotbit.get_grid_spacing())
......
atoms.set_calculator(gpaw_calculator)
atoms.get_potential_energy()

This is of course neither the correct syntax for gpaw nor hotbit, but  
I think it conveys the idea.

What information would gpaw need to pickup where a calculator like  
hotbit left off? How might I set those parameters with gpaw?

For more on what information hotbit can do see
https://svn.cc.jyu.fi/srv/svn/hotbit/trunk/hotbit/aseinterface.py


I am assuming this cannot possibly be as simple as resetting the  
calculator after hotbit (I was under the impression ase mainly stores  
the locations of atoms and the dimensions of the unit cell--not the  
results of calculations.) I would not be surprised to find that there  
is no easy way to do this and that it is probably worth the effort.  
However, I thought it would be worth asking the question since it  
would be a very useful procedure.

Thanks,
Alex
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