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[BUG] example/11-trexio #286

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ywlds opened this issue Dec 14, 2023 · 0 comments
Open

[BUG] example/11-trexio #286

ywlds opened this issue Dec 14, 2023 · 0 comments
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@ywlds
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ywlds commented Dec 14, 2023

I notice the example/11_trexio fail to pass the test. I think it may relate to the code is not adapt to the latest version.

A possible fixed way is like this:

from ipie.utils.mpi import MPIHandler
mpi_handler = MPIHandler()

nwalkers =20# 640 // comm.size
initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])

walkers = UHFWalkersTrial(trial, initial_walker, system.nup, system.ndown, ham.nbasis, nwalkers) # previous code

print(type(comm))

print(type(mpi_handler))
print("Begin UHF walker")
walkers = UHFWalkersTrial(trial, initial_walker, system.nup, system.ndown, ham.nbasis,nwalkers, mpi_handler) # change into this
walkers.build(trial)
#print("Finishing building UHF walker")

Please correct me if I am wrong.

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@ywlds ywlds added the bug Something isn't working label Dec 14, 2023
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