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Document the phython interface better

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Kurt Glaesmann 2009-07-07 16:54:38 +00:00
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@ -125,9 +125,88 @@ directive \verb+TASK OPTIMIZE <THEORY>+. The energy and gradient
will be those at the last point in the optimization and consistent
with the current geometry in the database.
\item \verb+ga_nodeid()+ --- returns the number of the parallel
\item \verb+task_freq(theory)+ --- returns a tuple
directive \verb+TASK FREQ <THEORY>+. They will be consistent
with the current geometry in the database.
\item \verb+task_property(theory)+ --- returns the energy
as if computed with the NWChem
directive \verb+TASK PROPERIY <THEORY>+.
\item \verb+task_stress(theory)+ --- returns a tuple
\verb+(energy,gradient,stress)+ as if computed with the NWChem
directive \verb+TASK STRESS <THEORY>+. The energy and gradient
will be consistent with the current geometry in the database.
\item \verb+task_lstress(theory)+ --- returns a tuple
\verb+(energy,gradient,lstress)+. The energy and gradient
will be consistent with the current geometry in the database.
\item \verb+task_hessian(theory)+ --- performs a hessian calculation
as if requested with the NWChem
directive \verb+TASK HESSIAN <THEORY>+. They will be consistent
with the current geometry in the database.
\item \verb+task_saddle(theory)+ --- returns a tuple
\verb+(energy,gradient)+ as if computed with the NWChem
directive \verb+TASK SADDLE <THEORY>+. The energy and gradient
will be those at the last point in the search and consistent
with the current geometry in the database.
\item \verb+task_coulomb(theory)+ --- returns the
couloumb energy.
It will be consistent with the current geometry in the database.
\item \verb+task_coulomb_ref(theory)+ --- returns the
couloumb reference energy.
It will be consistent with the current geometry in the database.
\item \verb+ga_nodeid()+ --- returns the GA number of the parallel
process.
\item \verb+ga_groupid()+ --- returns the GA group ID.
\item \verb+pgroup_create(num)+ --- create num process groups. Must be called by all members of current group.
\item \verb+pgroup_destroy()+ --- destroy current group. Must be called by all members of current group.
\item \verb+pgroup_sync()+ --- a barrier that all processes in a goup must get to before they are allowed to continue.
\item \verb+pgroup_sync_all()+ --- sync all processes regardless of process groups.
\item \verb+pgroup_global_op()+ --- a global operation within a group.
This is like the MPI DGOP/IGOP commands.
This input list or numbers or single number must be the same on all nodes.
If no operation is included then ``+'' is assumed.
\item \verb+pgroup_global_op_all()+ --- a global operation regardless of process groups.
\item \verb+pgroup_global_op_zero()+ --- a global operation among the zero nodes of the current set of groups. ie. one level up from the lowest level.
\item \verb+pgroup_broadcast()+ --- a broadcast within a group. This is like the MPI broadcst command.
Node zero of the group always does the talking.
All nodes must pass in the same sized object (list of numbers or a single number)
and will recieve the same sized object.
\item \verb+pgroup_broadcast_all()+ --- a broadcast regardless of process groups.
\item \verb+pgroup_broadcast_zero()+ --- a broadcast among the zero nodes of the current set of groups. ie. one level up from the lowest level.
\item \verb+pgroup_nnodes()+ --- the number of nodes within the current group.
\item \verb+pgroup_nodeid()+ --- the node ID within the current group.
\item \verb+pgroup_groupid()+ --- the group ID of the current group.
\item \verb+pgroup_ngroups()+ --- the number of groups at the current group level.
\item \verb+rtdb_print(print_values)+ --- prints the contents of the
RTDB. If \verb+print_values+ is 0, only the keys are printed, if it
is 1 then the values are also printed.