zhaoyilin / moha

MOHA: MOlecular HAmiltonian

MOHA

MoHa is abbreviation of Molecular&Model Hamiltonian, 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/