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

[Nichols A. Romero]

Alex,

Do you mean:
1. How to re-use the calculator object between a DFTB or GPAW?
2. How to re-use a DFTB calculation to start/continue a GPAW calculation?

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441


----- Original Message -----
From: "Alex Eftimiades" <alexeftimiades at gmail.com>
To: "gpaw-users" <gpaw-users at listserv.fysik.dtu.dk>
Sent: Thursday, November 17, 2011 5:45:15 PM
Subject: [gpaw-users] start a calculation using results from different	software


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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