1. COMSUITE

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.

2. New version release announcement

2021. 2. 26

Updated interface to Flapwmbpt. Now Comsuite requires single input file for FlapwMBPT, Comsuite, and its postprocess.
Now Comsuite provides an option to calculate quasiparticle bandstructures within LDA+DMFT as well as LQSGW+DMFT.
Now Comsuite provides options to choose "s"- or "p"-type corrlated orbitals.

2020. 1. 6

Now Comsuite 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.

2019. 1. 4

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.

3. Comsuite Installation

Prerequisites

Comsuite 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)

Optional package

Data storage in Parallel HDF5 is also supported. Parallel HDF5 library (Check https://www.hdfgroup.org/HDF5/release/obtain5.html)

Download COMSUITE

 git clone https://github.com/comscope/comsuite.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 -- FlapwMBPT code(https://www.bnl.gov/cmpmsd/flapwmbpt/)
wannier90-2.1 -- the most recent version of Wannier90.

Compile COMSUITE package.

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 COMSUITE in 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 = -O2
```
Below 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
    make
```
All executable files then are in bin directory (You do not need to create bin directory by yourself).

ccao/comsuite