https://github.com/jarvist/quante.jl

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
https://github.com/jarvist/quante.jl

electronic-structure hartree-fock quantum-chemistry

Last synced: 6 months ago
JSON representation

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

• Host: GitHub
• URL: https://github.com/jarvist/quante.jl
• Owner: jarvist
• License: other
• Created: 2018-01-06T15:47:47.000Z (almost 8 years ago)
• Default Branch: master
• Last Pushed: 2021-04-09T20:05:39.000Z (over 4 years ago)
• Last Synced: 2024-09-09T08:44:48.826Z (about 1 year ago)
• Topics: electronic-structure, hartree-fock, quantum-chemistry
• Language: Julia
• Size: 50.8 KB
• Stars: 21
• Watchers: 5
• Forks: 5
• Open Issues: 4
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
# Quante.jl

[![Build Status](https://travis-ci.org/jarvist/Quante.jl.svg?branch=master)](https://travis-ci.org/jarvist/Quante.jl)

[![Coverage

Status](https://coveralls.io/repos/jarvist/Quante.jl/badge.svg?branch=master&service=github)](https://coveralls.io/github/jarvist/Quante.jl?branch=master)

[![codecov.io](http://codecov.io/github/jarvist/Quante.jl/coverage.svg?branch=master)](http://codecov.io/github/jarvist/Quante.jl?branch=master)

An open-source implementation of quantum-chemistry methods in the Julia

programming language. 

These codes are based on Rick Muller's pyquante2 

(https://github.com/rpmuller/pyquante2/). 

Julia is a high-level dynamic programming language that is capable of fast

execution. In particular it can generate performant code targetting SIMD,

parallelisation and GPU execution, from high level constructions.

### ToDo

- [x] Debug H2O / LiF RHF energy error

- [ ] Add CCSD 'explicit forloops' - see Psi4Numpy

  https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/CCSD.py

- [ ] Add CCSD 'Tensor contractions' - via

  https://github.com/Jutho/TensorOperations.jl

- [ ] Play with C_∞ / D_∞ symmetry for diatomic CCSD interaction energies

### References

- Attila Szabo and Neil S. Ostlund - Modern Quantum Chemistry

(https://www.amazon.co.uk/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861)

- David B. Cook - Handbook of Computational Quantum Chemistry

(https://www.amazon.co.uk/Handbook-Computational-Quantum-Chemistry-Dover/dp/0486443078)

- PyQuante2 (https://github.com/rpmuller/pyquante2)