utilities  0.0
Molpro utilities library

This library consists of various utilities needed for Molpro and its libraries:

  • the header molpro/iostream.h which contains definitions of molpro::cout and molpro::stderr which should be used in any library used in Molpro instead of std::cout and std::cerr. By default, they are simply an alias for the std:: streams, but clients of the library can then, if desired, redirect by defining EXTERN_OSTREAM_COUT as the desired extern 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