ScalapackFx - Modern Fortran Interface for ScaLAPACK
The open source library ScalapackFx provides convenient modern Fortran (Fortran 2003) wrappers for the routines of the ScaLAPACK library. Currently mostly the routines related to diagonalization are covered.
The documentation is included inside the repository, but is also available at dftbplus.github.io.
- CMake (version >= 3.16)
- Fortran 2003 compatible Fortran compiler
- MPI-library and wrappers for your compiler
- ScaLAPACK and LAPACK libraries
- Fypp preprocessor
Building and installing the library
The library can be built and installed with the usual CMake-workflow:
FC=gfortran cmake -B _build -DCMAKE_INSTALL_PREFIX=$HOME/opt/scalapackfx cmake --build _build cmake --install _build
You can influence the configuration via CMake-variables. A list of those variables can be found in config.cmake. You can either modify the values directly there or pass them as command line option at the configuration phase, e.g.:
FC=ifort cmake -B _build \ -DSCALAPACK_LIBRARY=mkl_scalapack_lp64;mkl_blacs_intelmpi_lp64 \ -DLAPACK_LIBRARY=mkl_intel_lp64;mkl_sequential;mkl_core
When customizing the external libraries as above, each of them will be searched
for and checked for existence. You can disable these checks by setting the
LAPACK_DETECTION variables to
A few tests (and usage examples) can be found in the test/ subdirectory. The compiled test examples must be invoked from this directory, e.g.:
cd test mpirun -n 2 ../_build/test/test_det
Using the library
Make sure to add the root folder of the installed library to the
find_package()in CMakeLists.txt to locate the library and link
ScalapackFx::ScalapackFxto every target which relies directly on the library
cmake_minimum_required(VERSION 3.16) project(TestScalapackFxBuild LANGUAGES Fortran) find_package(ScalapackFx REQUIRED) add_executable(test_build test_build.f90) target_link_libraries(test_build ScalapackFx::ScalapackFx)
Note: When ScalapackFx is found by CMake, it will try to resolve its own
dependencies (ScaLAPACK and LAPACK) via the
find_dependency() function. You
can use your own finders for those dependencies as long as they export the
LAPACK::LAPACK with the proper
configuration as ScalapackFx uses those as link targets through the
target_link_libraries() function. If those targets do not exists when
ScalapackFx is being searched for, the custom finders shipped with ScalapackFx
will be invoked to search for the necessary libraries.
Make sure to add the lib/pkgconfig folder of the installed library to the
Query the include and library options needed for the build with the usual
mpifort $(pkg-config --cflags mpifx) test_mpifxbuild.f90 $(pkg-config --libs mpifx)
Note, that neither
--libsreturn any options related to your MPI-framework nor is the MPI-framework specified as dependency in the pkg-config file. Use the MPI-wrapper of your compiler to compile and link your executable or pass the additional include and library options by hand.
ScalapackFx is licensed under the BSD-2-Clause License.