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Set up systematic DQMC parameter studies across temperature, interaction strength U, or chemical potential mu. Use when doing temperature sweeps, phase diagram calculations, or any grid of simulations.
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| name | dqmc-parameter-scans |
| description | Set up systematic DQMC parameter studies across temperature, interaction strength U, or chemical potential mu. Use when doing temperature sweeps, phase diagram calculations, or any grid of simulations. |
Generate a directory tree of simulation files (one directory per parameter point), then run with the queue system (see dqmc-run), then analyze (see dqmc-analyze).
Vary L while adjusting dt to maintain Trotter error bound:
from dqmc_util import gen_1band_hub
import numpy as np
U = 4.0
step = 5 # L must be divisible by n_matmul and period_eqlt (defaults: 5)
for T in [0.1, 0.2, 0.5, 1.0]:
beta = 1.0 / T
dt = min((0.05/U)**0.5, beta / 10)
L = int(np.ceil(beta / dt / step) * step)
dt = beta / L
gen_1band_hub.create_batch(
prefix=f"data/T{T:.2f}/bin",
Nfiles=4, Nx=6, Ny=6, U=U, dt=dt, L=L
)
Grid over interaction strength and chemical potential:
import itertools
import numpy as np
from dqmc_util import gen_1band_hub
dt, L = 0.1, 40 # sets beta = L*dt
for U, mu in itertools.product([2, 4, 6, 8], np.linspace(-4, 4, 9)):
gen_1band_hub.create_batch(
prefix=f"data/U{U}_mu{mu:.1f}/bin",
Nfiles=4, Nx=6, Ny=6, U=U, mu=mu, dt=dt, L=L
)
.h5 filesNfiles >= 4 for reliable error estimatesAdvanced DQMC features including unequal-time measurements, analytic continuation, and queue system internals. Use when enabling dynamical correlations, performing MaxEnt continuation, or understanding HDF5 data structure.
Extract physical observables with error estimates from completed DQMC simulations. Use when computing density, double occupancy, spin correlations, structure factors, or any measured quantity from simulation data.
Workflow for modifying DQMC C code, adding new measurements, and running tests. Use when editing source code, implementing new observables, debugging, or validating code changes.
Create HDF5 simulation files for DQMC with specified physical parameters. Use when setting up new simulations, specifying lattice size, interaction strength U, chemical potential mu, temperature (via dt and L), or number of Monte Carlo sweeps.
Execute DQMC Monte Carlo sweeps on HDF5 simulation files. Use when running simulations, checkpointing long runs, using the queue system for multiple files, or checking simulation status.