Hi, I am post-doc in LCF working on scaling a real-space DFT code called GPAW. https://wiki.fysik.dtu.dk/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. H*Psi=lambda*S*Psi 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
