[Pw_forum] Is the CG diagonalization suitable for the general matrix?
baroni at sissa.it
Tue Mar 27 18:03:30 CEST 2007
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 Giannozzi, Democritos and University of Udine, Italy
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users