pyvibdmc.simulation_utilities.imp_samp

Classes

ImpSamp

Internal class that:

Module Contents

class pyvibdmc.simulation_utilities.imp_samp.ImpSamp(imp_samp_manager)

Internal class that: 1. Calculates local energy 2. Calculates drift terms 3. Calls trial wave function Directly interfaces with the simulation. Also a good place to put finite difference derivatives.

imp_manager

trial(cds)

Internally returns the direct product wfn

drift(cds)

Internally returns (dpsi/psi), since it’s more convenient in the workflow. Also returns second derivatives divided by psi

static metropolis(sigma_trip, trial_x, trial_y, disp_x, disp_y, D_x, D_y, dt)

static local_kin(inv_masses_trip, sec_deriv)

static finite_diff(cds, trial_func)

Internal finite diff of needed derivatives for imp samp DMC, dpsi/dx and d2spi/dx2