Example Simulation Setups#

quatrex comes with a set of example simulation setups that can be used to test the installation and to get familiar with the input parameters. The examples are located in the examples directory of quatrex. The examples are also used as integration tests in the CI/CD pipeline.

The available example simulation setups are listed below. They are grouped by the type of input files used to create the system Hamiltonian and overlap matrix. The cp2k examples use CP2K input files, while the examples listed under w90 use Wannier90 input files. The most notable difference between the two is the presence/absence of an orbital overlap matrix, due to the orthonormality of maximally localized Wannier functions.

Example README.md Files

We aim to provide more detailed provenance information for all example data sets in README.md files that sit at the top level of the example directories. These can also help you better understand how to acquire input data for quatrex.

Available Example Simulation Setups

quatrex/examples/
├── cp2k/
│   ├── carbon-chain/  # A simple chain of carbon atoms
│   │   ├── README.md
│   │   ├── inputs/
│   │   ├── phonon/
│   │   ├── qtbm/
│   │   └── qtbm-low-rank/
│   └── graphene/  # A layer of graphene
│       ├── README.md
│       ├── inputs/
│       ├── qtbm/
│       └── qtbm-low-rank/
└── w90/
    ├── carbon-nanotube/  # An (8,0) carbon nanotube
    │   ├── README.md
    │   ├── gw/
    │   ├── gw-dist/
    │   ├── gw-unit-cell/
    │   ├── inputs/
    │   └── qtbm/
    ├── mos2/  # A monolayer of MoS2
    │   ├── README.md
    │   ├── gw-kpoints/
    │   ├── gw-kpoints-symmetric/
    │   └── inputs/
    └── si-bulk/  # Bulk crystalline silicon
        ├── README.md
        ├── inputs/
        ├── qtbm/
        └── qtbm-low-rank/