python interface to PETSC

Nichols A. Romero naromero at
Thu Oct 30 17:34:37 CDT 2008


I am post-doc in LCF working on scaling a real-space DFT code called GPAW.

This code is a mixture of Python and C.

The PETSC webpage states that there is now a Python interface but I could
not find a lot of documentation about it in the manual. I did download the
PETSC tarball and see that there is a python directory. 

Right now the GPAW uses NumPy for basic array manipulation, element-wise 
dot products, and other simple manipulation. The time consuming part of
the GPAW is spent in the solution of a sparse eigenvalue problem.

The Hamiltonian matrix (H) is not stored at all, only H*Psi products are
computed (Psi are the eigenvectors). It would seem like PETSc could be
helpful for solving this problem.

Is there a python interface to all the PETSc functions?

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 360 Room L-146
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441

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