ScalES is written mostly in the C++ programming language with message passing interface (MPI), so you need to install MPI for parallel calculations. ScalES relies on some external numerical libraries (BLAS, LibXC, FFTW, LAPACK, BLACS, ScaLAPACK).
Requirements:
LibXC 5.x https://www.tddft.org/programs/libxc
FFTW 3.3.8 (or later) https://www.fftw.org/
blaspp https://bitbucket.org/icl/blaspp/src/master/
lapackpp https://bitbucket.org/icl/lapackpp/src/master/
ScalES can be installed using cmake (recommended) or the traditional make system.
In order to compiler ScalES using cmake, you need edit a toolchain.cmake file. You can copy an example of toolchain.cmake.cori under the config/ directory.
cd ${ScalES_DIR}/config
Edit the variable in e.g. toolchain.cmake.cori.
Add the C-compiler, C++-compiler and fortran-compiler to use. Add the directories for BLAS_PREFIX, ScaLAPACK, FFTW3_PREFIX and Libxc_ROOT.
Then edit the ${ScalES_DIR}/build_cpu.sh script and modify the directories for cmake and toolchain.cmake
./build_cpu.sh
You can find the executable file pwdft under ${ScalES_DIR}/build_scales_cpu/src directory.
In order to compiler ScalES using make, you need edit the make.inc file, which controls configuration of ScalES. You can copy an example of make.inc under the config/ directory. We recommend to use the intel MKL and MPI libraries. For example,
cd ${ScalES_DIR}
cp config/make.inc.linux.intel make.inc
Edit the variables in make.inc
ScalES_DIR = Main directory for ScalES
FFTW_DIR = directory for FFTW library
MKL_ROOT = directory for MKL library
BLASPP_DIR = directory for blaspp library
LAPACKPP_DIR = directory for lapackpp library
LIBXC_DIR = directory for LibXC library
CC = C-compiler with MPI
CXX = C++-compiler with MPI
FC = fortran-compiler
LOADER = C++-compiler with MPI
ScalES can be compiled using debug or release mode by the variable COMPILE_MODE in make.inc. This variable mainly controls the compiling flag -DRELEASE. The debug mode introduces tracing of call stacks at all levels of functions, and may significantly slow down the code. For production runs, use release mode.
If make.inc is configured correctly,
cd ${ScalES_DIR}
cd src/common
make
cd ../pwdft
make pwdft
should produce executable file pwdft under pwdft/.