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bugfix of gpu msd-afqmc; fix tutorial #327

Merged
merged 3 commits into from
Dec 10, 2024
Merged

bugfix of gpu msd-afqmc; fix tutorial #327

merged 3 commits into from
Dec 10, 2024

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jiangtong1000
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  1. fix msd-afqmc green's function with gpu
    change walker_batch.Ga.fill(0.0 + 0.0j) to walker_batch.Ga = xp.zeros_like(walker_batch.Ga)
    since cupy does not have cupy.ndarray.fill

  2. fix initial walker of msd trial
    from

elif isinstance(trial, ParticleHole):
    initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])

to

elif isinstance(trial, ParticleHole):
    initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
    random_walker = numpy.random.random(initial_walker.shape)
    initial_walker = initial_walker + random_walker
    initial_walker, _ = numpy.linalg.qr(initial_walker)

Otherwise cause issues.

  1. fix the integration. In Update actions checkout and setup-python (fixes warning). #277, the msd example was disabled. Now fixed with the second point mentioned above.

  2. Modify the example for running msd-afqmc with MPI / GPU

@jiangtong1000
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fix #326

@jiangtong1000
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I have to revert the initial walker setup for UHFWalkersParticleHole, otherwise it won't pass the comparison with legacy code (which is a bit dirty to change that). Currently, I added the init walker perturbation in the example file. This will be temporary fix.

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@linusjoonho linusjoonho left a comment

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LGTM

@linusjoonho linusjoonho merged commit 2d76d46 into develop Dec 10, 2024
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@linusjoonho linusjoonho deleted the tj_dev branch December 10, 2024 02:18
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2 participants