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.
How to use H-wave on the ISSP supercomputer
- In the following, replace
$MA_ROOTwith the following path
- H-wave is installed in
- Executable files are installed in
- Sample files are installed in
- How to run H-wave (Ex. unrestricted Hartree Fock calculation of the ground state properties of the Hubbard model on the square lattice)
(*) 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
- Setup paths and modules
$ source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/hwave/hwavevars.sh
HWAVE_ROOTwill 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
- Preparing input files
$ cp -r $HPHI_ROOT/samples ~/H-wave-samples $ cd ~/H-wave-samples/UHFk/first_step
Submit a job
A sample job script is available from
$ cp $MA_ROOT/hwave/sample_jobscript/hwave.sh . # SystemB $ sbatch hwave.sh # SystemC $ qsub hwave.sh
After the job finishing, the result is outputted under the
$ 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.
- 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 @)