More PyQuante Solvers
02/20/07 10:32 |
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PyQuante now has a nice collection
of solvers in the Solvers.py and DMP.py modules.
Solvers.py has methods that solve the eigenproblem
in the subspace of previous orbitals, and DMP.py
has methods that use density matrix purification
to solve for the updated density matrix.
There's a test suite in Solvers.py that shows how all of these methods can be used to solve H2.
There's a test suite in Solvers.py that shows how all of these methods can be used to solve H2.
PyQuante Updated
02/18/07 07:26 |
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PyQuante has been substantially
updated of late. We've added a new eigensolver
library, as well as a more structured,
object-oriented method of running HF and DFT
calculations. The code is currently only available
in the subversion branch, but we anticipate a
version 1.6.0 point release soon.