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What is the DFTforge?

The DFTforge is the backend project for MFT code https://github.com/KAIST-ELST/Jx.jl All codes are based on Julia.

DFT postprocessing environment

DFTforge simplifies obtaining Hamiltonian, Eigenvalue, Eigenvector from DFT results. It also supports caching the Eigenvalue, Eigenvector results for well-parallelized calculations.

DFTforge

The wrapper for calculating Hamiltonian, Eigenvalue, Eigenvector from DFT results.

• read DFT results from OpenMX, Wannier90, EcalJ
• Calculate Phi, Enk, Hks,
• Generalised arguments parser (support TOML style input).

DFTrefinery

use DFTforge for calculating various properties Wrapper module for easy access of DFTforge, especially easy use of HDF5 cached eigenstate information.

• Store Eigenvalues & Eigenvectors in HDF5 format (K,Q)
• Read Stored Eigenvalues & Eigenvectors
• Simple interface for K space, K,Q space calucations ** Generalised parallelized K,Q space calculation function wrapper.

Why Julia?

Julia was designed from the beginning for high performance. Julia programs compile into efficient native code for multiple platforms via LLVM. See Julia benchmark compared to C, Fortran, Pythons, Matlab & more….

How to install?

Install Julia (1.0 or above)

Visit https://julialang.org/ for details.

Execute the Julia and type:

import Pkg
Pkg.add("DFTforge")

All done!