[Pw_forum] How to orthonormalize evc

[Paolo Giannozzi]

On Mon, 2013-09-30 at 02:02 -0700, Fadjar Fathurrahman wrote:

>   norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) )

it is safe to use old-style syntax with old-style functions like zdotc.
For complex wavefunctions (i.e. not valid for the Gamma-only case):
   norm = sqrt( abs(zdotc( npw, evc(1,ibnd),1, evc(1,ibnd),1 )) )

> after init_wfc(ik) in c_bands.f90 resulting in value about
> 1.d0/sqrt(2.d0) (for norm conserving case). Isn't this 
> supposed to be close to one?

it is one.

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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