https://github.com/ZhaoYilin/moha

MOHA: MOlecular HAmiltonian
https://github.com/ZhaoYilin/moha

quantum-chemistry scf

Last synced: 3 months ago
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MOHA: MOlecular HAmiltonian

• Host: GitHub
• URL: https://github.com/ZhaoYilin/moha
• Owner: ZhaoYilin
• License: mit
• Created: 2019-11-11T22:27:52.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2023-09-08T17:54:20.000Z (about 1 year ago)
• Last Synced: 2024-07-10T15:20:00.507Z (4 months ago)
• Topics: quantum-chemistry, scf
• Language: Python
• Homepage: https://zhaoyilin.github.io/moha/
• Size: 9.75 MB
• Stars: 13
• Watchers: 2
• Forks: 3
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Authors: AUTHORS

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README

        
MOHA

==================================

MoHa is abbreviation of *Mo*lecular&*Mo*del *Ha*miltonian, it is a quantum chemistry program written in python. This is a particularly naive implementation in python: little attempt is made to conserve memory or CPU time. Nevertheless, it is useful for small test calculations, in particular for investigating ideas  quantum chemistry.

Installation

------------

* Prerequisties:

  - Python 3.5 or above

  - numpy 1.13.1 

  - scipy 0.19.1  

* Compile from source

      git clone https://github.com/ZhaoYilin/moha.git

      cd moha

      python setup.py install --user

      

* From pypi

      pip install moha  

  

* Using pip to install python package on GitHub

      pip install git+https://github.com/ZhaoYilin/moha

  

  

  

Tutorial

--------

For more information, visit MOHA's website: https://zhaoyilin.github.io/moha/