def __init__(self, ham_filename, **kwargs):
ham_opts, param_opts, misc_opts = self.set_defaults(kwargs)
# Read in the Hamiltonian integrals from file
self.sys_ham = det_ops.HAM(filename=ham_filename, **ham_opts)
ref_energy = self.sys_ham.slater_condon(self.sys_ham.ref_det,
self.sys_ham.ref_det, None,
None)
# Setup simulation parameters. See system.py for details.
self.sim_params = system.PARAMS(**param_opts)
# Setup a statistics object, which accumulates various run-time variables.
# See system.py for more details.
self.sim_stats = system.STATS(self.sim_params,
filename='fciqmc_stats',
ref_energy=ref_energy)
# Set up walker object as a dictionary.
# Label determinants by the string representation of the list of occupied orbitals
self.walkers = {repr(self.sys_ham.ref_det): self.sim_params.nwalk_init}
self.sim_stats.nw = self.sim_params.nwalk_init
import numpy as np
import ast
import system
import det_ops
# Read in the Hamiltonian integrals from file
sys_ham = det_ops.HAM(filename='FCIDUMP.6H', p_single=0.1)
ref_energy = sys_ham.slater_condon(sys_ham.ref_det, sys_ham.ref_det, None,
None)
# Setup simulation parameters. See system.py for details.
sim_params = system.PARAMS(totwalkers=400,
initwalkers=10,
init_shift=0.1,
shift_damp=0.025,
timestep=2.e-2,
det_thresh=0.75,
eqm_iters=250,
max_iter=150000,
stats_cycle=5,
seed=7,
init_thresh=2.0)
# Setup a statistics object, which accumulates various run-time variables.
# See system.py for more details.
sim_stats = system.STATS(sim_params,
filename='fciqmc_stats',
ref_energy=ref_energy)
# Set up walker object as a dictionary.
# Label determinants by the string representation of the list of occupied orbitals
walkers = {repr(sys_ham.ref_det): sim_params.nwalk_init}