README.md

openmx-hks

Parse the tight-binding Hamiltonian and other data from OpenMX and transform/output it into various formats. Examples also include plotting electronic band structure and calculating ballistic transport properties.

Features

1. Portable: only *.hks file is required
2. Easy: minimal dependencies, straightforward options
3. Functional:
   • all data is parsed including the Hamiltonian, the overlap matrix, the Hartree potential, the Fermi level, the atomic structure and more;
   • adjusts energies;
   • exports Hamiltonian and overlap matrices into various formats (MATLAB, json, hdf5, sparse and dense);
   • exports structure into an XSF file;

Download

From the releases page

Compile

Ubuntu example

Install dependencies

sudo apt-get install build-essential gcc-multilib libhdf5-dev
sudo ln -s /usr/lib/x86_64-linux-gnu/libhdf5_serial.so /usr/lib/x86_64-linux-gnu/libhdf5.so

Clone and make

mkdir openmx-hks
git clone https://github.com/pulkin/openmx-hks.git
cd openmx-hks
make -C src

Examples

Extract Hamiltonian blocks into h5 file:

openmx-hks extract-hamiltonian your-hks-file.hks hamiltonian.h5

Extract atomic structure into xsf file:

openmx-hks extract-structure default.hks default.xsf bi,se

See the examples folder for other examples.

Bugs

Report here