[Pw_forum] one question on |psi|^2

[lfhuang]

Dear prof. P. Giannozzi:
    Thank you for your attention!
    Maybe I have mistaken the meaning of the word "specific". I will rewritten my question (or my confusion) below:
|psi|^2 usually denotes the modulus of the wavefucntion, but from the code projwfc.f90, there is 
......
 proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2
......
DO nwfc = 1, natomwfc
              psum = psum + proj (nwfc, ibnd, ik)
           END DO
           WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
......

does this mean that |psi|^2 just denote the sum over the moduluses of the weighted atomic orbitals, and the overlaps between atomic orbitals are not accounted? So |psi|^2 is not the modulus of the KS orbital, am I right? 

Thanks for your time and attention!
Best Wishes!

Yours Sincerely
L.F.Huang

> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] one question on |psi|^2
> To: PWSCF Forum 
> Message-ID: 
> Content-Type: text/plain; charset=US-ASCII; format=flowed
> 
> 
> On Mar 24, 2010, at 17:18 , lfhuang wrote:
> 
> > Maybe the questions on the calculations of Lowdin charge and PDOS
> > have been proposed so many times, but my question is somewhat specific
> 
> >
> 
> I find it obscure, not specific
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222


------
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L.F.Huang(黄良锋) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


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