galore

Name	galore JSON
Version	0.9.2 JSON
	download
home_page	https://github.com/SMTG-UCL/galore
Summary	Broadening and weighting for simulated spectra
upload_time	2024-10-07 15:16:46
maintainer	None
docs_url	None
author	Scanlon Materials Theory Group
requires_python	<4,>=3.8
license	GPL v3
keywords	spectroscopy spectra chemistry physics raman xps haxpes pes photoelectron dos pdos gaussian lorentzian broadening
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            
    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.
    

            

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