[Pw_forum] fft 3D

[cufe.fliu at gmail.com]

Dear Paolo,

Thank you very much for you suggestion.
In the project I'm considering, there is a psi with k=0 and a general complex vloc = v(r,G') which 
is obtained by invfft for coulomb potential v(G,G').
This is not the case in vloc_psi_k.

But I really appreciate your kind help.

Best,
Fang




在 May 18, 2013，5:27 AM，Paolo Giannozzi <paolo.giannozzi at uniud.it> 写道：

> On Fri, 2013-05-17 at 12:00 -0700, Fang Liu wrote:
> 
>> But if I want to revise this subroutine by letting Vloc is a general
>> complex vector
> 
> if you want to see how to deal with a general \psi, you should look at 
> the vloc_psi_k. It assumes real V but complex \psi, though. It is not
> clear to me what the implications of having a complex potential are.
> 
> P.
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
> 
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