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Prerequisites

To install this package, the minimal requirements are listed as following:

  • C++ compiler: Intel >= 18.0
  • Fortran compiler
  • System environment: gcc>=6.3.0, python3, scipy, numpy, mpi4py
  • Libraries: Intel MKL

Complilation

Building DFT codes

If you want to do DFT+DMFT calculations based on the ABACUS, you need to build the ABACUS at first (Refer to Building ABACUS). If you want to do DFT+DMFT calculations based on the FHI-aims, you need to build the FHI-aims at first (Refer to Building FHI-aims). We suggest you to use the same compliers and libraries when building the DFT codes and this DFT+DMFT package.

Building ABACUS

This is optional. It's required if you want to do DFT+DMFT calcualtions with ABACUS.

  • Download:ABACUS is an open-source package, and you can download the latest version (a safe suggestion) from the github.

  • Compilation: Compile the ABACUS following the introduction in its manual.

Building FHI-aims

This is optional. It's required if you want to do DFT+DMFT calcualtions with FHI-aims.

  • Download:FHI-aims is a full-potential all-electrons LCNAO DFT package, and you can get the latest version (a safe suggestion) from its offical website.

  • Build the FHI-aims executable:Compile the FHI-aims as introduced in its manual.

  • Build the FHI-aims shared library:

    i) copy the file libaims.intel.cmake to the building directory from the aims_root_dir/cmake/toolchains/

    ii) Type the following command in the teminate

    cmake -C libaims.intel.cmake aims_root_dir -DCMAKE_INSTALL_PREFIX=path_to_installing_aims_shared_lib

    iii) Type the following command in the teminate

    make -j

    iv) Type the following command in the teminate

    make install

    v) Type the following command in the teminate

    cp libaims.so path_to_installing_aims_shared_lib/lib/

    vi) Add the follwing path

    export LD_LIBRARY_PATH=path_to_installing_aims_shared_lib/lib:$LD_LIBRARY_PATH

    to the file .bashrc

Building DFT+DMFT codes

i) Go to the directory build/ under the root directory of the DFT+DMFT code

ii) Adjust the follwing variables according to the environment of your system in the file install.vars

#============Compilers===============
CXX     =   icpc          #C++ compiler
CC      =   icc           #C complier
FC      =   ifort         #Fortran compiler
MPI_FC  =   mpiifort      #MPI version fortran compiler
MPI_CXX =   mpiicpc       #MPI version C++ compiler
MPI_CC  =   mpiicc        #MPI version C compiler

#============DFT library path=========
FHIaims_lib_path   =  path_to_installing_aims_shared_lib  #Required if DFT calculations were carried out by FHI-aims
ABACUS_lib_path    =  path_of_ABACUS                      #Required if DFT calculations were carried out by ABACUS

iii) Type the following command in the teminate to start compilation

bash install.sh

The compilation will take several minutes. If the compilation runs successfully, there will be two binary executables, i.e., DFTDMFT and maxent, and three executable python scripts, i.e., Gw_AC.py, kpath_generate.py and Sigma_AC.py, in the directory bin/ under the root directory of the DFT+DMFT code

iv) Add the following paht

export PATH=root_DFT_plus_DMFT/bin:$PATH

to the file .bashrc