Compilation with Cmake

Installation by itself is the fairly common CMake process:

shell$ cmake-gui ../

shell$ make

shell$ make test

shell$ make install

Options can be activated by setting flags during compilation. Several options must be set to use cmake-gui interface. These options define library paths used in the code and the type of implementation (sequential or parallel for example).

• CMAKE_INSTALL_PREFIX: should be set to the path of the installation directory (i.e. prefix).
• FAST_OPENMP: Activate (set ON, default: OFF), to compile the OpenMP version of FAST.
• FAST_MPI: Activate (set ON, default: OFF), to compile the MPI version of FAST. In this case MPI variables and functions are accessed through module mpi rather than via an include file. Moreover the compiler must be mpif90.
• FAST_DISPLAY_PROD: Activate (set ON, default: ON) to display all information about orbital products.
• FAST_CHECK_NBITER_GMRES: Activate (set ON, default: ON), to verify the number of iterations in the GMRES algorithm.
• FAST_USE_MKL: Activate (set ON, default: ON) to link FAST with the Intel MKL library. If disabled, linking to third-party librairies (BLAS, LAPACK and FFTW3) has to be set manually, namely :
  • FAST_BLAS_PATH: path to the BLAS library.
  • FAST_BLAS_FLAGS: flags needed to link with BLAS.
  • FAST_LAPACK_PATH: path to the LAPACK library.
  • FAST_LAPACK_FLAGS: flags needed to link with LAPACK.
  • FAST_FFTW3_PATH: path to the FFTW3 library.
  • FAST_FFTW3_FLAGS: flags needed to link with FFTW3.
  • FAST_FFTW3_INCLUDE_PATH: path to the include file for FFTW3.

• FAST_SIESTA_COUPLING: Activate (set ON, default: OFF) to enable coupling with SIESTA through mpicpl. Requires FAST_MPI options enabled.
• FAST_PRINT_SPECTRUM_ITER: Activate (set ON, default: OFF) to active printout of spectrum and integral during each iteration.