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Dirac interfaced with Openfermion

Requirements

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

Installation

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

Note that one should modify the parameter variables in /path/to/dirac/utils/dirac_mointegral_export.F90 before compiling, such that

  logical, parameter     :: generate_full_list = .true.
  logical, parameter     :: generate_lower_triangular = .false.
  logical, parameter     :: sorting_wrt_energy = .true. ! sort wrt spinor's energy.
  logical, parameter     :: sorting_wrt_occupied = .false. ! sort wrt spinor's lowest occupied

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 .

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 /path/to/dirac/build to your .bash_profile.
  • Same for dirac_mointegral_export.x.
  • I realized that the last release of DIRAC may not have the complete version of dirac_mointegral_export.x. One might need to use dirac_openfermion_mointegral_export.x instead (which do not exist anymore in the developer version as it has been merged with dirac_mointegral_export.x). To make everything working (like the calculation of property integrals), please change dirac_mointegral_export.x to dirac_openfermion_mointegral_export.x in /path/to/Openfermion-Dirac/openfermion_dirac/_run_dirac.py.

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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Interface between Openfermion and Dirac to perform relativistic quantum chemistry calculations simulated on a quantum computer

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