dqmc-generate

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.

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Install this agent skill to your Project

npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/devops/dqmc-generate-edwnh-dqmc

SKILL.md

Generate Simulation Files

Inputs

Input	Required	Default	Description
`Nx`, `Ny`	No	8	Lattice dimensions
`U`	No	6.0	On-site interaction strength
`mu`	No	0.0	Chemical potential
`tp`	No	0.0	Next-nearest neighbor hopping
`dt`	No	0.1	Imaginary time step
`L`	No	40	Number of time slices (beta = L*dt)
`n_sweep_warm`	No	200	Warmup sweeps
`n_sweep_meas`	No	2000	Measurement sweeps
`Nfiles`	No	1	Number of independent bins
`prefix`	No	`sim`	Output path prefix
`period_uneqlt`	No	0	Unequal-time period (0=disabled)

Outputs

{prefix}_0.h5, {prefix}_1.h5, ... - HDF5 simulation files
{prefix}.h5.params - common params HDF5 file

Procedure

Option A: CLI (simple cases)

bash

dqmc-util gen Nx=6 Ny=6 U=4.0 mu=0.0 dt=0.1 L=50 Nfiles=4 prefix=data/run/bin

Option B: Python (parameter scans)

python

from dqmc_util import gen_1band_hub

gen_1band_hub.create_batch(
    prefix="data/run/bin", Nfiles=4,
    Nx=6, Ny=6, U=4.0, mu=0.0, tp=0.0, dt=0.1, L=50
)

Choosing dt and L for a target temperature T:

python

import numpy as np
T = 0.25  # target temperature
U = 4.0
beta = 1.0 / T
dt = min((0.05/U)**0.5, beta / 10)  # Trotter error constraint
L = int(np.ceil(beta / dt / 5) * 5)  # L must be divisible by n_matmul and period_eqlt (defaults: 5)
dt = beta / L  # recalculate exact dt

Validation

Files created: ls {prefix}_*.h5 {prefix}.h5.params
Trotter error check: U * dt^2 <= 0.05

Failure Modes

Symptom	Cause	Recovery
"File exists" error	Previous files not cleaned	Remove old files or use overwrite=1 argument
ValueError: L must be divisible ...	L must be multiple of n_matmul and period_eqlt	Adjust value of L and dt, keeping their product (beta) constant

Do Not

Overwrite existing simulation files without confirmation
Ignore the Trotter error bound (U * dt^2 <= 0.05)