A computational materials physics code for simulating correlated quantum materials using Dynamic Mean Field Theory (DMFT) and its extension. It can calculate the electronic structure within three different mathods:
- charge self-consistent LDA+Gutzwiller,
- charge self-consistent LDA+DMFT,
- and ab initio LQSGW+DMFT
For the copyright and license information, please see Copyright.txt and license.txt.
-Minor differences from the 2021 Official Release, which was a few weeks earlier. New tutorials are added.
- Updated interface to the LQSGW code. Now ComDMFT requires a single input file for the LQSGW code, the DMFT calculation, and its postprocessing.
- Now ComDMFT provides an option to calculate quasiparticle bandstructures within LDA+DMFT as well as LQSGW+DMFT.
- Now ComMDFT provides options to choose "s"- or "p"-type corrlated orbitals.
- Now ComDMFT can calculate antiferromagnetically ordered phase. Please go to tutorial directories (install_directory/tutorials/lda_dmft/NiO_afm and install_directory/tutorials/lqsgw_dmft/NiO_afm). Read pdf files to learn how to calculate the electronic structures of antiferromagnetically ordered NiO. You have two choices of charge self-consistent LDA+DMFT and LQSGW+DMFT.
- The first version has been released!!!
- Please go to tutorial directory(install_directory/tutorials) to learn how to calculate the electronic structures of NiO, MnO, and FeSe. You have three choices of charge self-consistent LDA+Gutzwiller, charge self-consistent LDA+DMFT, and LQSGW+DMFT.
ComDMFT consists of programs, executables, and scripts, written in Fortran90, c (c++) and Python3. Before you start the installation, you must make sure that the following packages are installed in your system.
- Fortran, C, CXX compiler and blas/lapack library. The followings have been tested
- ifort, icpc and mkl
- MPI
- Intel MPI (mpiifort, mpiicc, mpiicpc, mpirun, etc. Check https://software.intel.com/en-us/qualify-for-free-software)
- open MPI (mpif90, mpicc, mpicxx, mpirun, etc. Check https://www.open-mpi.org/)
- Python3 (required package : numpy, scipy, tabulate, itertools, mpi4py, cython, matplotlib, Builtins, sympy, pymatgen, pyyaml and h5py)
- Data storage in Parallel HDF5 is also supported. Parallel HDF5 library (Check https://www.hdfgroup.org/HDF5/release/obtain5.html)
git clone https://github.com/comscope/ComDMFT.git
The directory contains the following sub-directories:
- bin -- executable binaries and scripts
- ComLowH -- program to construct low-energy Hamiltonian and tcalculate Delta
- ComWann -- program to construct Wannier function by using wannier90 package (http://wannier.org/)
- ComCoulomb -- program to calculate bosonic Weiss field
- ComCTQMC -- ctqmc impurity solver
- ComDC -- program to calculate double counted self-energy within local GW approximation
- ComRISB -- program to perform Gutzwiller-rotationally invariant slave-boson calculations.
- tutorials -- tutorials and inputfiles.
- gw -- the LQSGW code
- wannier90-2.1 -- the most recent version of Wannier90.
-
First, define the installation directory in the shell. For example in bash shell, use the following command adds $COMSUITE_BIN to your system $PATH
export COMSUITE_BIN=install_directory/bin -
Then, the compilers, libraries, and flags should be defined in the arch.mk file. An example to install ComDMFT on Cori at NERSC is as follows.
##### fortran F90 = ifort PF90 = ftn compfl = -O3 ##### f2py fortran2python = f2py -c --fcompiler=intelem --compiler=intelem ### phdf5 USE_HDF5 = defined ### comment out this line if you don’t want to compile with hdf5 (for LDA+DMFT and LQSGW+DMFT) ifdef USE_HDF5 FPPFLAGS += -DUSE_HDF5 F90 = h5pfc endif ### C and C++ CXX = CC CXX_MPI = CC -DHAVE_MPI ##### lapack library LAPACK_LIB = -mkl #### ComCTQMC BASE_CPPFLAGS = -DNDEBUG BASE_LIBS = -lm CXXFLAGS_CTQMC = -std=c++11 -fexceptions -Wall -O3 #### ComRISB ###################### FIX_FORM = -fixed FREE_FORM = -free PF90_RISB=h5pfc CXXFLAGS_RISB = -O2Below is the meaning of the each flag in the arch.mk.
- F90 = ifort ; identify Fortran compiler for a serial fortran program
- PF90 = ftn ; identify Fortran compiler for a MPI fortran program
- compfl = -O3 ; compilation flag for Fortran programs
- fortran2python: fortran to python interface generator
- USE_HDF5 = defined ; compilation option to enable program to read and write data in hdf5 file format (only works for LDA+DMFT and LQSGW+DMFT for now). Comment out this line if you dont want to compile with hdf5
- CXX = CC ; standard environment variable to identify the serial C++ compiler.
- CXX_MPI = CC; identify the parallel C++ compiler
- FPPFLAGS += -DUSE_HDF5; preprocessor definition to compile with HDF5 file format
- F90 = h5pfc; identify Fortran compiler for hdf5 file format
- LAPACK_LIB = -mkl ; specify LAPACK library
- BASE_CPPFLAGS = -DNDEBUG ; generic C-preprocessor flags. NDEBUG stands for no-debug code.
- BASE_LIBS = -lm ; generic libraries that are compiler independent. The -lm flag requests the math library.
- CXXFLAGS_CTQMC = -std=c++11 -fexceptions -Wall -O3 ; list of compilation flags for C++ compiler for ComCTQMC. The -std=c++11 specifies that the code is written based on the C++ 2011 standard. The -fexceptions flag tells the compiler that it should generate code that support exceptions. The -Wall turns on all warnings.
- FIX_FORM = -fixed: specify Fortran standard fixed format
- FREE_FORM = -free: specify free format
- PF90_RISB = h5pfc: identify hdf5 supported fortran compiler for COMRISB. Here we note that ComRISB support hdf5 partially, so that “USE_HDF5=defined” should be commented out for ComRISB.
- CXXFLAGS_RISB = -O2: c compiler option for ComRISB
-
After setting up arch.mk, you need to run the following commands:
make clean makeAll executable files then are in bin directory (You do not need to create bin directory by yourself).
