[CP2K:3710] linear solver Subroutine for sparse matrices in DBCSR format

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Jan 24 08:54:52 UTC 2012


there is no such routine available. There are many possible
algorithms available to solve large sparse linear systems.
The optimal one depends strongly on the structure of your 


Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Hanning Chen 
Sent by: cp... at googlegroups.com
Date: 01/24/2012 12:23AM
Subject: [CP2K:3710] linear solver Subroutine for sparse matrices in DBCSR format

Dear CP2K Developers,

  I am wondering if CP2K has an interface subroutine for sparse matrices in DBCSR format to solve the linear equations:


where A and C are given DBCSR matrices. 
For full matrices in cp_fm_type format, the subroutine "cp_fm_solve" in module cp_fm_basic_linalg seems working. However, my matrices of A and C are fairly large and the transformation between DBCSR and FULL formats would be very time-consuming. So, I am looking for an alternative way to solve the linear equations without fully expanding those large sparse matrices.
  Any help is greatly appreciated. Thank you very much.

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