[gpaw-users] stepwise optimization

[Sampsa Riikonen]

Dear List,

I am doing some "stepwise" optimization, i.e.

1) fix atom N
2) optimize structure using "ase.optimize.bfgslinesearch.BFGSLineSearch"
3) move atom  N
4) goto (1)

at step (3) I need to reset the BFGSLineSearch, otherwise it goes mad.

https://wiki.fysik.dtu.dk/ase/epydoc/ase.optimize.bfgslinesearch.BFGSLineSearch-class.html

There seems to be a method called "reset".  Can this method do the job?

BFGSLineSearch is a derived class from the 
"ase.optimize.optimize.Optimizer".  Optimizer has
a method called "initialize", however, from

ase.optimize.optimize-pysrc.html#Optimizer.initialize

we can see that "initialize" is an empty method.  Shouldn't 
"BFGSLineSearch" overwrite this method .. ?

Cheers,

Sampsa