The comms module handles all of the communications in Castep,
and comes in two flavours at the moment: serial and MPI. The work in
comms boils down to:
- Create a new communicator for the new `band-groups'.
- Create new comms_reduce and comms_copy routines to support
reduction/copying of data over the band-groups.
In particular the subroutines comms_parallel_strategy and
comms_reassign_strategy now need to know how many bands to
parallelise over, and so has gained an additional mandatory argument
`nbands'. This has necessitated trivial changes to model.F90 and
Work completed, tested and working.
Sarfraz A Nadeem