The mainline development distribution for QWalk
C++ Python C Makefile Perl Fortran Other
Latest commit af09913 Feb 17, 2017 @lkwagner lkwagner Added a jsontools header file that helps with outputing JSON arrays.
Also added JSON output for parameter derivatives.

README

To build:

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.

Makefile variables:

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.