Multigrid v2 produces nan for core orbitals
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- Cuda
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Description
When running Multigrid v2 with core basis functions on a small mesh grid, the resulting density contains nan. For example, running the example https://github.com/pyscf/gpu4pyscf/blob/master/examples/41-multigrid_dft.py with Multigrid v2, using the cc-pvdz basis and setting cell.mesh = [65, 65, 65], the SCF calculation produces nan's.
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Research direction
Start by running examples/41-multigrid_dft.py with Multigrid v2, the cc-pvdz basis, and cell.mesh = [65, 65, 65] to reproduce the NaN density. Trace the Multigrid v2 calculation from that example and verify that the SCF calculation completes without NaN values on the small mesh.
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Assessment
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 42/100