菜单
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.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
Advanced 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.
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.
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.
| name | dqmc-generate |
| description | 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. |
| 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) |
{prefix}_0.h5, {prefix}_1.h5, ... - HDF5 simulation files{prefix}.h5.params - common params HDF5 fileOption A: CLI (simple cases)
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)
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:
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
ls {prefix}_*.h5 {prefix}.h5.paramsU * dt^2 <= 0.05| 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 |
U * dt^2 <= 0.05)