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Interface between Openfermion and Dirac to perform relativistic quantum chemistry calculations simulated on a quantum computer
Jupyter Notebook Python Fortran
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examples Added the conserving symmetry from Bravyi Kitaev in the tutorial. May 22, 2019
openfermion_dirac
tutorial Corrected the tutorial --> wrong directory allocation. Jul 16, 2019
utils Bugfix of wrong calculations of number of protons (and electrons) by … Apr 1, 2019
LICENSE Create LICENSE Jan 15, 2019
README.md Added NUMOD option, MANUAL option, and made lot of corrections. Jan 14, 2019
setup.py Added the calculation of properties in Openfermion-Dirac. Feb 22, 2019

README.md

Dirac interfaced with Openfermion

Requirements

  • Dirac
  • Openfermion
  • all requirements for the aforementioned programs.

Installation

INSTALL DIRAC: http://diracprogram.org/doku.php

INSTALL OPENFERMION : https://github.com/quantumlib/OpenFermion

INSTALL Openfermion-Dirac interface:

Clone the complete repository:

$ git clone https://github.com/bsenjean/Openfermion-Dirac.git

Build the code:

$ cd /path/to/Openfermion-Dirac/
$ pip install -e .
$ cd utils/
$ gfortran dirac_openfermion_mointegral_export.F90 -o dirac_openfermion_mointegral_export.x

In /path/to/Openfermion-Dirac/openfermion_dirac/_run_dirac.py change the following :

  • Set your own path to pam (pam is the run_script of the Dirac program), which is called in the subprocess, or set directly the /path/to/dirac/build/pam to your bash_profile.
  • Same for dirac_openfermion_mointegral_export.x which is in /path/to/Openfermion-Dirac/utils/, either set your own path to it in the subprocess in _run_dirac.py, or set the path to your bash_profile. (Note that dirac_openfermion_mointegral_export.x will be in the release of Dirac2019).

Use

Different examples are furnished in the examples/ repository in python, as well as a tutorial in tutorial/. If one wants to play more with the tutorial, use jupyter notebook to do so.

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