DMC Output Analysis¶
Energy Trace¶
The DMC output reports the energy at each block.
Population Control¶
DMC involves a fluctuating population of walkers. The code adjusts the trial energy \(E_T\) slightly to keep the population stable around the target number (dmc_nconf * number of MPI tasks).
Check the output for population dynamics. Large fluctuations might indicate instabilities or a poor trial wavefunction.
Equilibration¶
Ensure that the energy has equilibrated. The initial blocks might still be relaxing from the VMC distribution to the DMC distribution (mixed distribution). Use dmc_nblkeq to discard these initial blocks.
Analysis Tools¶
Use the provided analysis scripts to plot the energy trace and perform blocking analysis to estimate errors accurately.