dft
Here are 155 public repositories matching this topic...
Contains tools for post processing and visualizing grid based data from DFT calculations (charge density, electric potential) using Python.
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Mar 6, 2017 - Python
Simple script that takes charges from a Bader analysis and converts them to effective charges based on the valence electrons in the pseudopotential.
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Mar 7, 2017 - Python
Origen is the ORCA Input Generator. You know what it does, right?
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Jun 28, 2017 - Python
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Sep 12, 2017 - Python
Discrete and Fast Fourier Transformations
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Oct 26, 2017 - Python
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
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Apr 11, 2018 - Python
Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.
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Jul 2, 2018 - Python
This python project implements a first approach of an audio coder based on the DFT. Sub-band Coding based on FFT
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Jul 16, 2018 - Python
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Jul 24, 2018 - Python
Python project to produce STM data from the linear-scaling, local orbital DFT code CONQUEST
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Aug 27, 2018 - Python
Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.
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Oct 2, 2018 - Python
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
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Feb 7, 2019 - Python
Explore trend between Bader charges and oxidation states for binaries with AFLOW database and Python
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Mar 18, 2019 - Python
code exercises for scientific computing course, spring 2019
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Jun 8, 2019 - Python
A simple ASE calculator for psi4
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Jul 23, 2019 - Python
Tools for converting from DFT codes into PIF objects
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Oct 8, 2019 - Python
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