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OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures
Downloads | 16 Aug 2021 | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster
OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...
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Recursive algorithm for NEGF in Python GPU version
Downloads | 02 Feb 2021 | Contributor(s):: Ning Yang, Tong Wu, Jing Guo
This folder contains two Python functions for GPU-accelerated simulation, which implements the recursive algorithm in the non-equilibrium Green’s function (NEGF) formalism. Compared to the matlab implementation [1], the GPU version allows massive parallel running over many cores on GPU...
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A Python Script to Generate an Eigenvalue Spectrum from the EIG File (SIESTA)
Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh
EIG Plot - Eigenvalue spectrum Generation This script automatically plots the .EIG file generated by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) program to see the eigenvalue spectrum to visualize the spread of eigenvalues.
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A Python Script for Siesta Structure/Coordinate Block Generation
Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh
Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.
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A Python Script For Energy Diagram Generation (CP2K NEB)
Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy
This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.