Improve Krylov subspace solver in CPHF

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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Improve Krylov subspace solver in CPHF #156

Closed wxj6000 closed 1 month ago

wxj6000 commented 2 months ago

Use standard block krylov subspace solver instead of 1d krylov subspace solver
Fixed the issue in sg1_prune

wxj6000 commented 1 month ago

@sunqm Krylov subspace solver is improved in this PR. And most CPHF converge in 4-6 steps.

sunqm commented 1 month ago

@sunqm Krylov subspace solver is improved in this PR. And most CPHF converge in 4-6 steps.

Why can CPHF converge faster? It's not clear for me from the changes in this PR.

wxj6000 commented 1 month ago

@sunqm Krylov subspace solver is improved in this PR. And most CPHF converge in 4-6 steps.

Why can CPHF converge faster? It's not clear for me from the changes in this PR.

@sunqm I added some other changes too. Previously, mo1base is flattened. So the number of variables for the linear system was 3natmnao*nocc. It slows down CPSCF because 1) more number of variables than needed. 2) it does not take the advantage of collaboration of multiple RHS.