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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])
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.
Describe the bug A clear and concise description of what the bug is.
To Reproduce Steps to reproduce the behavior along with minimal examples, including SCF jobs.
Expected behavior Specify what the right answer should be in case you already know.
Screenshots If applicable, add screenshots to help explain your problem.
Other information:
Additional context Add any other context about the problem here.
The text was updated successfully, but these errors were encountered:
linusjoonho
fdmalone
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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.
Describe the bug
A clear and concise description of what the bug is.
To Reproduce
Steps to reproduce the behavior along with minimal examples, including SCF jobs.
Expected behavior
Specify what the right answer should be in case you already know.
Screenshots
If applicable, add screenshots to help explain your problem.
Other information:
Additional context
Add any other context about the problem here.
The text was updated successfully, but these errors were encountered: