for the impatient:
cd src; make;
for the slightly less impatient:
cd src; make PLATFORM=ARCH;
NOTE: The build system currently requires GNU make. This can usually be called
as make or gmake.
There are several makefile stubs in make/. You can look for your architecture
there or roll your own. Typing 'make' (or possibly gmake) without any arguments
will cause the build program to look for uname -s.mk(for example, on Linux, it
will look for Linux.mk). You can choose the platform by typing make PLATFORM=arch.
There are various variables to set in the .mk files. The most important are CXX and CXXFLAGS; the rest are performance and debugging-related(these are also very important in large calculations!) See make/Linux.mk for an example of a fairly well-optimized .mk file.
-
CXX: C++ compiler. For example, for a serial compile, set this to g++. For parallel, set it to mpiCC or mpicxx (or mpic++). -
CXXFLAGS: Flags to pass to the compiler. Put optimization (-O2) flags, etc here. Must also include the option "$(INCLUDEPATH)" -
DEBUG: Define any debugging flags here. An optimized DEBUG might be-DNDEBUG. A safe and slow DEBUG could be-DDEBUG_WRITE -DRANGE_CHECKING -
LDFLAGS: Linker flags. Usually you don't need anything here, but some compilers need '-lm' for the math libraries. -
BLAS_LIBS: The BLAS libraries(for example: -L/usr/lib -lcblas -
LAPACK_LIBS: LAPACK libs(as BLAS) (ex. -L/opt/lapack/lib -llapack) -
LAPACK_INCLUDE: LAPACK headers (for examples -I/opt/lapack/ -
EINSPLINE_LIBS: Einspline libs -
EINSPLINE_INCLUDE: Einspline include directory -
DEPENDMAKER: If you have gcc, it should be g++ -MM -I $(INCLUDEPATH).
List of preprocessor flags(these may be defined by -D[FLAG] with most compilers. List them in the CXXFLAGS variable along with any optimization flags.)
DEBUG_WRITE: Enable extra debugging output.
RANGE_CHECKING: Enable range checking of arrays. Big performance hit if you turn this on!
NDEBUG: Turn off assert()'s in code. For less safety and better performance set this flag.
USE_BLAS: Enable usage of CBLAS libraries. This will enable BLAS in some of the linear algebra routine and enable BLAS_MO, which is a very fast MO evaluator for some archetectures(Itanium is one that really benefits from this). You must also set the BLAS_LIBS and BLAS_INCLUDE variables.
USE_LAPACK: Enables usage of LAPACK libraries in pw2lcao. It's not used in the main program, but improves pw2lcao's performance by several orders of magnitude. You must also set the LAPACK_LIBS and BLAS_INCLUDE variables.
USE_MPI: Enable use of MPI parallelization. For large calculations, this is quite necessary.
USE_EINSPLINE: Use the einspline libraries from Ken Esler to evaluate blips. EINSPLINE_LIBS and EINSPLINE_INCLUDE must also be set.