Table of contents

• Description
• Dependencies and installation
• Examples and Tutorials
• Using WeiGPS
• References

Description

WeiGPS is a Python package designed for Gas-phase Polariton Simulation (GPS), a numerical method than can simulate more than 1 million molecules. It provides a comprehensive and user-friendly interface for performing GPS, making it a valuable tool for researchers working in polariton chemistry.

With WeiGPS, users can easily manage parameters, calculate density of states, and calculate correlation function. See the Examples section below and the Tutorials to have an idea of the potential of this package. Also see the diagram below for a summary of all available tools and functionalities.

Dependencies and installation

Installing via PIP

WeiGPS is available on PyPI, therefore you can install the latest released version with:

> pip install weigps

Installing from source

To install the bleeding edge version, clone this repository with:

> git clone https://github.com/Weitheskmt/WeiGPS

and then install the package in development mode:

> pip install -e .

Dependencies

The core features of WeiGPS depend on numpy and scipy. In order to use the plotting functionalities you will also need matplotlib.

Examples and Tutorials

You can quickly know how to use the package in the tutorials.

Using WeiGPS

To perform GPS, simply begin by initializing a WeiGPS module that implements your GPS method of choice. Here, we demonstrate how a user might build a customized WeiGPS model. Models may then be fitted by calling the fit() method and passing in the necessary data.

from weigps import WeiGPS

# Build a Wei's GPS (WeiGPS) model with input file (json_file_path).
GPS = WeiGPS(json_file_path)

# get density of states (DOS).
w_GPS, p_GPS = GPS.get_DOS(
    k=20, # the number of eigenvalues and corresponding eigenvectors needed to be calculated. Time bottleneck.
)

# quickly plot DOS
GPS.plot_spectrum(
  w_GPS, # axis-x
  p_GPS, # axis-y
  SAVE=True, # if True, save data as ".npy" in "./data" folder.
  PLOT=True  # if True, plot and save figures in "./figs" folder.
)

# get correlation function (CORR).
TIME_GPS, observable_GPS = GPS.run_dynamics()

# quickly plot CORR.
GPS.plot_corr(
  TIME_GPS, # axis-x
  observable_GPS, # axis-y
  SAVE=True, # if True, save data as ".npy" in "./data" folder.
  PLOT=True # if True, plot and save figures in "./figs" folder.
  )

# We can also build a non-Floquet version (WeiNoF) with the same input file (json_file_path).
from weigps import WeiNoF

NoF = WeiNoF(json_file_path)

# get density of states (DOS).
w_NoF, p_NoF = NoF.get_DOS(
    k=20, # the number of eigenvalues and corresponding eigenvectors needed to be calculated. Time bottleneck.
    t=0 # which time snapshot of DOS 
)

# Other usages are the same with WeiGPS.

References

To implement the various versions of the DMD algorithm we follow these works:

• WeiGPS: Wei Liu, Jingqi Chen and Wenjie Dou. Polaritons under Extensive Disordered Gas-phase Molecular Rotations in a Fabry-P\ ́erot Cavity. Stay tune.