Metadata-Version: 2.1
Name: galore
Version: 0.5.0
Summary: Broadening and weighting for simulated spectra
Home-page: https://github.com/SMTG-UCL/galore
Author: Scanlon Materials Theory Group
Author-email: d.scanlon@ucl.ac.uk
License: GPL v3
Keywords: spectroscopy spectra chemistry physics raman xps haxpes pes photoelectron dos pdos gaussian lorentzian broadening
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >2.6, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, <4
Provides-Extra: docs
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: six
Provides-Extra: docs
Requires-Dist: sphinx; extra == 'docs'
Requires-Dist: sphinx-rtd-theme; extra == 'docs'
Requires-Dist: sphinx-argparse; extra == 'docs'


Apply Gaussian and Lorentzian broadening to data from ab initio
calculations. The two main intended applications are

1. Broadening of electronic density-of-states to simulate photoemission 
   spectroscopy (PES) data. Orbital contributions may also be weighted to
   account for the frequency-dependent photoionisation cross-section.

2. Application of Lorentzian instrumental broadening to simulated
   Raman spectra from DFPT calculations.


