McCoy Group References

WalkerSet

from_file: method
load: method

__init__(self, atoms=None, masses=None, initial_walker=None, initial_weights=1.0, num_walkers=None, mpi_manager=None, walkers_per_core=None): 

__repr__(self): 

initialize(self, deltaT, D=0.5): 

Sets up necessary parameters for use in calculating displacements and stuff

get_displacements(self, steps=1, coords=None, atomic_units=False): 

get_displaced_coords(self, n=1, coords=None, importance_sampler=None, atomic_units=False): 

displace(self, n=1, importance_sampler=None, atomic_units=False): 

descendent_weight(self): 

Handles the descendent weighting in the system

:returns: _

tuple of parent coordinates, descendend weights, and original weights

snapshot(self, file): 

Snapshots the current walker set to file