Metadata-Version: 2.2
Name: ufss
Version: 0.2.4
Summary: Package for simulating nonlinear optical spectra
Home-page: https://github.com/peterarose/ufss/
Author: Peter A. Rose and Jacob J. Krich
Author-email: peter.rose56@gmail.com
Keywords: nonlinear optical spectroscopy
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3 :: Only
Requires-Python: >=3.5
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: scipy>=1
Requires-Dist: pyx
Requires-Dist: pyyaml
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: requires-dist
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Dynamic: summary

# Ultrafast Spectroscopy Suite (UFSS)
Code for simulating nonlinear optical spectroscopies of closed and open systems

Updated on August 6, 2024 to version 0.2.0. Significant structural chagnes to the code base. Added composite diagrams. Unified UF2 and RKE code where possible, unified UF2 and RKE user interface where possible. Added helper classes for simulating common spectra. Higher-order signals are now easier for the user to calculate. Old code structure available in version 0.1.3.

## Installation instructions
pip install ufss  

(Note: ufss is only written for python 3, so you may need to run
pip3 install ufss if pip points to python 2 on your machine)  

Visualizing Feynman diagrams requires a TeX distribution

## Taking a test drive in Google's Colaboratory
To try ufss without installing or downloading the repository,
follow this link to see examples using the Diagram Generator:  
https://colab.research.google.com/github/peterarose/ufss/blob/master/examples/DiagramGeneratorExample_Colab.ipynb

(Note: Google's Coloaboratory gives a warning message about running Jupyter
notebooks not authored by Google. When prompted by the warning, select
"RUN ANYWAY", and then click "YES" when it asks you if you would like to
reset all runtimes)

## Overview

Contains 4 separate modules:
1. Diagram Generator (DG) - tool for automatically generating all Feynman diagrams for arbitrary order nonlinear optical spectroscopies
  - class DiagramGenerator in ufss/diagram_automation.py
2. Ultrafast Ultrafast (UF2) - fast algorithm for calculating individual Feynman diagrams including arbitrary pulse shapes
  - for closed systems: class Wavepackets in ufss/UF2_core.py
  - for open systems: class DensityMatrices in ufss/UF2_open_core.py
3. Runga-Kutta-Euler (RKE) - alternative algorithm for calculating individual Feynman diagrams including arbitrary pulse shapes
  - for closed systems: to be included in this repository eventually. For a working version see https://github.com/peterarose/ultrafastultrafast
  - for open systems: class RKE_DensityMatrices in ufss/RKE_open_core.py
4. Hamiltonian/Liouvillian Generator (HLG) - tool for generating vibronic Hamiltonians and (optionally) Liouvillians from simple parameter inputs
  - contained in vibronic_eigenstates sub-directory

## Examples
See README file in the examples subdirectory for more information. Most of the examples are jupyter notebooks.

## Dependencies  
This code depends upon the following packages:  
numpy, matplotlib, scipy>=1, pyyaml, pyx

Note: as of version 0.2.2, pyfftw is an optional package. If you would like to use it, you must install fftw first, and then use pip to install pyfftw.

## References
If you use UFSS, we request that you cite the following articles, which describe how its components work.

[1] Peter A. Rose and Jacob J. Krich, "Automatic Feynman diagram generation for nonlinear optical spectroscopies and application to fifth-order spectroscopy with pulse overlaps", [J. Chem. Phys. 154, 034109 (2021)](https://doi.org/10.1063/5.0024105)


[2] Peter A. Rose and Jacob J. Krich, "Efficient numerical method for predicting nonlinear optical spectroscopies of open systems", [J. Chem. Phys. 154, 034108 (2021)](https://doi.org/10.1063/5.0024104)
