H-wave is a Python package for performing unrestricted Hartree-Fock (UHF) calculations and random phase approximation (RPA) calculations for itinerant electron systems. H-wave supports UHF calculations both in real- and wavenumber-spaces.

Homepage

Official Page: http://www.pasums.issp.u-tokyo.ac.jp/h-wave/en
GitHub: https://github.com/issp-center-dev/H-wave
MateriApps: https://ma.issp.u-tokyo.ac.jp/app/6205

Installed version

1.0.0 (2023/06/20)

How to use H-wave on the ISSP supercomputer 

  • In the following, replace $MA_ROOT with the following path
  • SystemB
    • /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5
  • SystemC
    • /home/issp/materiapps/PrgEnv-intel_8.3.3
  • H-wave is installed in
    • $MA_ROOT/hwave/
  • Executable files are installed in
    • $MA_ROOT/hwave/hwave-1.0.0-1/bin/

    (*) Install log is available at 

    $ less /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/hwave/hwave-1.0.0-1.log
  • Sample files are installed in
    • $MA_ROOT/hwave/hwave-1.0.0-1/samples/
  • How to run H-wave (Ex. unrestricted Hartree Fock calculation of the ground state properties of the Hubbard model on the square lattice)
    1.  Setup paths and modules 
      $ source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/hwave/hwavevars.sh
      This will set the PATH to the binary files of the latest version of H-wave. Also, the environment variable HWAVE_ROOT will be set to the installation directory of H-wave. If you want to use a specific version of H-wave, say 1.0.0, please use the following command. 
      $ source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/hwave/hwavevars-1.0.0-1.sh
    2. Preparing input files 
      $ cp -r $HPHI_ROOT/samples ~/H-wave-samples
        $ cd ~/H-wave-samples/UHFk/first_step

    3. Submit a job
      A sample job script is available from $MA_ROOT/hwave/sample_jobscript/ directory. 

      $ cp $MA_ROOT/hwave/sample_jobscript/hwave.sh .

# SystemB
$ sbatch hwave.sh
# SystemC
$ qsub hwave.sh

    4. After the job finishing, the result is outputted under the output directory.

      $ cat output/energy.dat
Energy_Total        = -12.566554520282704
Energy_Band         = -4.507491115073942
Energy_CoulombIntra = -8.059063405208763
NCond   = 16.000000000000007
Sz      = -7.23926816270648e-08

Measurement of the number of times used

  • We measure the number of uses of PASUMS software on the ISSP supercomputer. This becomes an important indicator for evaluating the significance of the project, and we appreciate your cooperation. We can also count the number of users who use versions of the software that are not pre-installed, so we would appreciate your cooperation in counting the number of users to help us understand how the software is being used (for details, please click here). If you do not wish to measure utilization when using pre-installed software, please select HPhi_nocount as the executable file.

Contact

  • How to use H-wave (e.g., create inputs), functions, etc.
    H-wave on GitHub: https://github.com/issp-center-dev/H-wave/issues
  • How to Execute on ISSP Supercomputer System
    Software Consultation Service for ISSP Supercomputer
    center-apps__at__issp.u-tokyo.ac.jp (please replace __at__ by @)