[DFTB-Plus-User] Spase matrices and eigenvalue problem
Zbigniew Romanowski
romz at wp.pl
Wed May 21 17:03:06 CEST 2008
Dear Dr. Bálint,
Thank you for your fast response concerning the CPU and memory usage.
In one of the previous message
http://www.dftb-plus.info/pipermail/dftb-plus-user/2007-September/000001.html
you wrote:
"Please note, that for big systems DFTB+ spends about 90% of its
execution time in the LAPACK diagonalisation routine. Therefore, you
should make sure, that you're linking the code with an OpenMP capable
BLAS/LAPACK library (e.g. MKL)."
Concerning this statement I have two questions:
1. Is it possible to implement sparse matrices to store H and S matrices
in current version of DFTB+?
2. Is it of great worth to implement iterative algorithms for solving
eigenvalue problem? I mean, does it save time applying ARPACK library
for sparse matrices instead of LAPACK for full matrices?
Could you please provide the answers for these two questions.
Best regards,
Zbigniew Romanowski
.
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