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linear solver Subroutine for sparse matrices in DBCSR format
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Hanning Chen  
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 More options Jan 23, 6:22 pm
From: Hanning Chen <chenhann...@gmail.com>
Date: Mon, 23 Jan 2012 17:22:52 -0600
Local: Mon, Jan 23 2012 6:22 pm
Subject: linear solver Subroutine for sparse matrices in DBCSR format
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Dear CP2K Developers,

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

                   A*B=C

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.

Hanning


 
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hut...@pci.uzh.ch  
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 More options Jan 24, 3:54 am
From: hut...@pci.uzh.ch
Date: Tue, 24 Jan 2012 09:54:52 +0100
Local: Tues, Jan 24 2012 3:54 am
Subject: Re: [CP2K:3710] linear solver Subroutine for sparse matrices in DBCSR format
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Hi

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
matrix.

regards

Juerg Hutter

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

-----cp2k@googlegroups.com wrote: -----

To: cp2k@googlegroups.com
From: Hanning Chen
Sent by: cp2k@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:

                   A*B=C

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.

Hanning

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