pyvibdmc.simulation_utilities.imp_samp_manager

Classes

ImpSampManager	Imports and Wraps around the user-provided trial wfn and (optionally) the first and second derivatives.
ImpSampManager_NoMP	Version of the manager that does not use any multiprocessing. If we ever evaluate the trial wfns with GPUs

Module Contents

class pyvibdmc.simulation_utilities.imp_samp_manager.ImpSampManager(trial_function, trial_directory, python_file, pot_manager, pass_timestep=False, new_pool_num_cores=None, deriv_function=None, trial_kwargs=None, deriv_kwargs=None)

Imports and Wraps around the user-provided trial wfn and (optionally) the first and second derivatives. Parallelized using multiprocessing, which is considered the default for pyvibdmc.

trial_func

trial_dir

python_file

deriv_func = None

trial_kwargs = None

deriv_kwargs = None

pot_manager

pass_timestep = False

nomp_pool_cores = None

call_trial(cds)

Get trial wave function using multiprocessing

call_trial_no_mp(cds)

For call_derivs (finite diff), get trial wave function. Still used in the mp.pool context, just doesn’t call pool itself

call_derivs(cds)

For when derivatives are not supplied, call finite difference function. This is still parallelized.

class pyvibdmc.simulation_utilities.imp_samp_manager.ImpSampManager_NoMP(trial_function, trial_directory, python_file, chdir=False, pass_timestep=False, deriv_function=None, trial_kwargs=None, deriv_kwargs=None)

Version of the manager that does not use any multiprocessing. If we ever evaluate the trial wfns with GPUs this could be useful. Could also be useful if multiprocessing is incompatible with your workflow.

trial_fuc

trial_dir

python_file

pass_timestep = False

deriv_func = None

trial_kwargs = None

deriv_kwargs = None

chdir = False

call_imp_func(func, cds, func_kwargs=None)

Convenience function for trial, deriv, and sderiv so I don’t have to have triplicates of code

call_trial(cds)

Call trial wave function.

call_derivs(cds)

For when derivatives are not supplied, call finite difference function. Returns derivatives divided by psi already