[Pw_forum] Is the CG diagonalization suitable for the general matrix?

[Stefano Baroni]

You may also want to check Scuseria's paper on TDDFT (journal of  
Chemical Physics, Vol.109, No.19, 8218-8224, 1998), where a variant  
of the Davidson's method for which applies to non-hermitean matrices  
is presented. Stefano

On Mar 27, 2007, at 10:19 PM, Paolo Giannozzi wrote:

>
> On Mar 20, 2007, at 16:39 , xqhu at duke.edu wrote:
>
>> I'm trying to implement PZ-SIC in PWSCF.
>
> good luck!
>
>> In PZ-SIC, the Fock matrix is not symmetric any more.
>> I can not use DIIS or Davidson since both of them are
>> for the hermitian matrix. I checked CG codes. It seems
>> that CG can be used in the general matrix. If you are familiar
>> with the CG diagonalization, please tell me some details.
>
> all I know is written here
>
> Paolo
>
> <diago.tex>
> <diago_us.tex>
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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