This library consists of various utilities needed for Molpro and its libraries:
-
the header
molpro/iostream.h
which contains definitions ofmolpro::cout
andmolpro::stderr
which should be used in any library used in Molpro instead ofstd::cout
andstd::cerr
. By default, they are simply an alias for thestd::
streams, but clients of the library can then, if desired, redirect by definingEXTERN_OSTREAM_COUT
as the desiredextern std::ostream&
. -
the header
molpro/mpi.h
which provides functions that return the global and self communicators. These work when there is no MPI support compiled, and when running under Global Arrays or PPIDD, where MPI_COMM_WORLD is not the appropriate global communicator. -
the header
molpro/Options.h
which provides a class that manages input options. In the Molpro context, these are input parameters; elsewhere, they can be injected from a Fortran namelist.
Documentation is installed at molpro.github.io/utilities