[gpaw-users] initialize_wave_functions_from_lcao

[Ask Hjorth Larsen]

Hi Alireza

Please excuse the late answer.  Probably you can use it, yes.  But the
lcao_to_grid method of BasisFunctions is more flexible and may better
do what you want (the former simply calls the latter).  In the end, it
depends very specifically on what you would like to do.

Best regards
Ask

2016-03-26 6:34 GMT+01:00 Khorshidi, Alireza <alireza_khorshidi at brown.edu>:
> Hello all,
>
> I was wondering if the method "initialize_wave_functions_from_lcao" in the
> script "wavefunctions\lcao.py" can be used externally by its own from a
> user-written script? If yes, how? Greatly appreciate any assistance!
>
> Regards,
> Alireza
>
> --
> Alireza Khorshidi
> PhD Candidate
> Brown University School of Engineering
> 184 Hope Street
> Providence, RI 02912
>
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