benchmark, direct scf, and improvement #38
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wxj6000
commented
Oct 12, 2023
wxj6000
commented
- add benchmarks for density fitting and direct SCF
- support grad/rks
- improve dft/numint
sunqm
approved these changes
Oct 13, 2023
gpu4pyscf/dft/gen_grid.py
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| @@ -447,19 +399,19 @@ def arg_group_grids(mol, coords, box_size=GROUP_BOX_SIZE): | |||
| atom_coords.max(axis=0) + GROUP_BOUNDARY_PENALTY] | |||
| # how many boxes inside the boundary | |||
| boxes = ((boundary[1] - boundary[0]) * (1./box_size)).round().astype(int) | |||
| tot_boxes = numpy.prod(boxes + 2) | |||
| boxes = cupy.asarray(boxes) | |||
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Consider to use numpy for these temporary arrays. Temporary cupy array can lead to more memory fragmentation
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| class Gradients(rhf_grad.Gradients, pyscf.grad.rks.Gradients): | ||
| device = 'gpu' | ||
| get_veff = patch_cpu_kernel(pyscf.grad.rks.Gradients.get_veff)(_get_veff) |
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- from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
- remove patch_cpu_kernel
| from pyscf import lib, scf | ||
| import gpu4pyscf | ||
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| lib.num_threads(8) |
| from gpu4pyscf.dft import rks | ||
| from pyscf.dft import rks | ||
| import gpu4pyscf | ||
| from gpu4pyscf.dft import numint | ||
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| lib.num_threads(8) |
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