• Taekjung Kim, email: tj.kim@kaist.ac.kr
• Hyeong Jun Lee, email: hyeong.jun.lee@kaist.ac.kr

Jx_DMFT

Jx_DMFT is a software for calculating magnetic exchange parameters (Jx) from the magnetic force theorem. This package provides the following utilities :

• Jx calculation combined with various density functional theory (DFT) code.
• Jx calculation combined with dynamical mean-field theory (DMFT).
• Self-consistent DMFT calculation.
• Post-processing script for calculating measurable quantities (Ex. Magnon dispersion, local and momentum-dependent spectral function)

Jx_DMFT performs the above calculations by reading a non-interacting Hamiltonian through the DFTforge interface (https://github.com/KAIST-ELST/DFTforge.jl). Therefore, the list of DFT-code combinable with Jx_DMFT follows the compatibility of DFTforge.

Prerequisite

• DFTforge pakage of Julia language

• DMFT solver (now two CTQMC solver are compatible : CTQMC of COMSUITE package (https://github.com/comscope/comsuite), and CTQMC of EDMFTF (http://hauleweb.rutgers.edu/tutorials/) are available.)

  Installation of prerequisite

  DFTforge installation

  Download the latest compressed Julia Binaries from (https://julialang.org/downloads/) and extract the file. For Linux system,

  $ wget https://julialang-s3.julialang.org/bin/linux/x64/1.6/julia-1.6.2-linux-x86_64.tar.gz
  $ tar -xvzf julia-1.6.2-linux-x86_64.tar.gz
  

  and, copy the extracted folder to /opt and make a symbolic link

  $ sudo cp -r Julia-1.6.2  /opt/
  $ sudo ln -s /opt/Julia-1.6.2/bin/Julia  /usr/local/bin/Julia
  

  Then, you can start Julia by re-opening the terminal and typing

  $ julia
  

  Finally, you can install DFTforge by using Pkg.add command in Julia

  $ julia
     _       _ _(_)_     |  Documentation: https://docs.julialang.org
    (_)     | (_) (_)    |
     _ _   _| |_  __ _   |  Type "?" for help, "]?" for Pkg help.
    | | | | | | |/ _` |  |
    | | |_| | | | (_| |  |  Version 1.6.2 (2021-07-14)
   _/ |\__'_|_|_|\__'_|  |  Official https://julialang.org/ release
  |__/                   |
  julia> import Pkg; Pkg.add("DFTforge")
  

  CTQMC of EDMFTF package installation

  Below is a very brief introduction to the installation of EDMFTF package. Therefore, it may not work in your computer environment. For a more successful installation, please visit the EDMFTF package site directly (http://hauleweb.rutgers.edu/tutorials/).

  Download and extract compressed EDMFTF package

  $ wget http://hauleweb.rutgers.edu/downloads/EDMFTF.tgz
  $ tar -zxvf EDMFTF.tgz
  

  Modify file configure.py to suit your computer's compiler environment

  $ vim EDMFTF-*/configure.py
  

  ,and run

  $ python setup.py
  

  If at least the following files are created in /bini folder, it is possible to run Jx_DMFT.

  ../bini/ctqmc
  ../bini/atom_d.py
  ../bini/maxent_run.py
  

  Finally, add the following lines to $ vi ~/.bashrc

  export WIEN_DMFT_ROOT=EDMFTF-installed folder/bini
  export PYTHONPATH=$PYTHONPATH:$WIEN_DMFT_ROOT
  export SCRATCH="."
  export PATH=$WIEN_DMFT_ROOT:$PATH
  

  CTQMC(ComCTQMC) of COMSUITE package installation

  Below is a very brief introduction to the installation of the COMSUITE package. Therefore, it may not work in your computer environment. For a more successful installation, please visit the COMSUITE package site directly (https://github.com/comscope/comsuite).

  Download zip file from https://github.com/comscope/comsuite and unzip the compressed folder

  $ unzip comsuite-master.zip 
  

  Modify file arch.mk to suit your computer's compiler environment

  $ vim comsuite-master/arch.mk
  

  and, add the following two lines to $ vi ~/.bashrc

  export COMSUITE_BIN= comsuite-installed folder/comsuite-master/bin  
  export PATH=$COMSUITE_BIN:$PATH
  

  Finally,

  $ make all
  

  If the following files are created in /bin folder, you are ready to run Jx_DMFT.

  ./comsuite-master/bin/CTQMC  
  ./comsuite-master/bin/EVALSIM 
  

  Other dependencies

  Jx_DMFT also has dependencies on FFTW, JSON, Dierckx, and ImageFiltering. You can install those with the following command:

  julia> import Pkg
  julia> Pkg.add("FFTW")
  julia> Pkg.add("JSON")
  julia> Pkg.add("Dierckx")
  julia> Pkg.add("ImageFiltering")