https://github.com/certik/hfsolver

Hartree Fock solver
https://github.com/certik/hfsolver

density-functional-theory electronic-structure fortran hartree-fock

Last synced: 7 days ago
JSON representation

Hartree Fock solver

• Host: GitHub
• URL: https://github.com/certik/hfsolver
• Owner: certik
• License: other
• Created: 2012-09-10T03:30:59.000Z (about 12 years ago)
• Default Branch: master
• Last Pushed: 2018-04-01T00:52:07.000Z (over 6 years ago)
• Last Synced: 2024-11-01T07:41:58.192Z (14 days ago)
• Topics: density-functional-theory, electronic-structure, fortran, hartree-fock
• Language: Jupyter Notebook
• Size: 21.3 MB
• Stars: 26
• Watchers: 6
• Forks: 5
• Open Issues: 2
• Metadata Files:
  • Readme: README.rst
  • License: LICENSE

Awesome Lists containing this project

README

        
Atomic and Molecular Solver

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

``hfsolver`` is a quantum chemistry solver. Features:

* Roothaan-Hartree-Fock equations for closed shell molecules

* radial Roothaan-Hartree-Fock equations for closed shell atoms

* second-order single particle many body Green's function (total energy,

  ionization potentials and electron affinities)

* many body perturbation theory (MBPT), order 2, 3 and 4

* Debye screening of electron-nucleus and electron-electron interactions

Bases:

* finite element (FE), Slater Type Orbitals (STO) and Gaussian Type Orbitals

  (GTO) basis for atoms

* GTO for molecules. It can use `Libint `_ for

  two-particle integrals or the built-in code based on

  `PyQuante `_.

How to build

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

Only cmake, Lapack and gfortran is needed::

    cmake .

    make

Additional features can be turned on in ``CMakeCache.txt`` or on the command

line. See the ``CMakeLists.txt`` for available options.

.. image:: https://travis-ci.org/certik/hfsolver.png?branch=master

    :target: https://travis-ci.org/certik/hfsolver

License

-------

All code is BSD licensed, except for files taken from other projects (some use

a BSD license, some do not). See the

`LICENSE `_ file for

more information.