Compilie the Code

To compile the code, please follow the instructions step-by-step.

Fundamental Components

The following fundamental components are needed:

• gcc, version > 8.0;
• make, version > 3.8;
• OpenMPI, version > 3.0, if OpenMPI is enabled;
• nvcc, version > 11.0, if CUDA is enabled;

Third-party Libraries

Boost and Eigen

Boost and Eigen are two header-only libraries that do not need compilation. They can be obtained from:

• Boost: https://www.boost.org/
• Eigen: https://eigen.tuxfamily.org/

After you download the source files, decompress them. You will find folders named boost and Eigen, respectively, in their top directories. Copy boost and Eigen to a suitable path, say /home/zhang/libs. This will be value for $INCBOOST and INCEIGEN in the corresponding Makefile.

Of course, if your system has already installed Boost and Eigen somewhere, you can use those then.

libxc

libxc is a density functional library. It can be obtained from https://www.tddft.org/programs/Libxc/. You can compile it using the following instructions:

$ tar -xzf libxc-x.x.x.tar.gz
$ cd libxc-x.x.x
$ mkdir bin
$ ./configure --prefix=/home/zhang/libs/libxc
$ make
$ make install

Now, all libxc files are available in /home/zhang/libs/libxc.

Of course, if your system has already installed libxc somewhere, you can use it then.

dftd3-lib

dftd3-lib is a library for carrying out DFT-D3 calculations. It can be obtained from https://github.com/dftbplus/dftd3-lib. You can compile it using the following instructions:

$ unzip dftd3-lib-master.zip
$ cd dftd3-lib-master
$ make lib
$ cp lib /home/zhang/libs/dftd3-lib -r

Of course, if your system has already installed dftd3-lib somewhere, you can use it then.

Edit Makefile

After decompressing the source file archive, you can find several Makefiles:

Open the suitable one, say Makefile-linux-cpu, you can find the following:

CODEINFO = -DCodeCommit="\"`git rev-parse HEAD`\"" \
-DCodeFlag="\"official version\"" \
-DCodeMajorVer=0 \
-DCodeMinorVer=1 \
-DCodeUser="\"`whoami | sed 's/\\\\/\\\\\\\\/g'`\"" \
-DCodeMachine="\"`hostname`\"" \
-DCodeCompiler="\"`$(CXX) --version | head -n 1`"\" \
-DCodeCompFlags="\"$(CXXFLAG)"\" \
-DCodeLibs="\"$(LIBS)"\" \
-DOSLinux \
-DNDEBUG

VERSION = linux-cpu

CXX     = g++
CXXFLAG = -O2 -fno-exceptions --std=c++17 -fopenmp -ffast-math -fno-finite-math-only -fexpensive-optimizations -Wall -mavx -mavx2 -mavx512f -mfma  
CC      = gcc
CCFLAG  = -O2 -fopenmp -Wall
FC      = gfortran
FCFLAG  = -O2 -fopenmp -Wall
NCC     = nvcc
NCCFLAG = -O2 -use_fast_math -arch=compute_75 -code=sm_75

# Third-party library
LIBGNU    = -lgfortran -lquadmath
LIBXC     = /opt/libxc-5.1.5/lib/libxc.a
LIBDFTD   = /opt/dftd3-lib-0.9/lib/libdftd3.a
LIBJSON   = 
LIBCUDA   = /usr/local/cuda-11.4/targets/x86_64-linux/lib/libcudart_static.a -ldl -lrt
LIBSPONGE = /opt/lib/libSPONGE.so
LIBS      = $(LIBXC) $(LIBDFTD) $(LIBJSON) $(LIBGNU)

# Third-party include
INCBOOST = -I/opt/lib/boost_1_76_0
INCEIGEN = -I/opt/lib/eigen-3.4-rc1
INCLIBXC = -I/opt/libxc-5.1.5/include
INCJSON  = 
INCCUDA  = -I/usr/local/cuda-11.4/targets/x86_64-linux/include/ 
INCS     = $(INCBOOST) $(INCEIGEN) $(INCLIBXC) $(INCJSON)

• You can modify the macro CodeFlag to give the code a unique identifier.
• You can change CXXFLAG or NCCFLAG to add suitable optimization options according to your systems.
• You should change LIBXC, INCBOOST, etc. to provide the correct paths of libraries and header files.

Compile

After editing your Makefile, say Makefile-linux-cpu, just run the following command:

$ make -f Makefile-linux-cpu -j

After a long time, everything is ready in bin. You can copy bin to anywhere you like.