qimpy.dft.geometry.Geometry
- class Geometry(*, comm, lattice, checkpoint_in=CheckpointPath(checkpoint=None, path=''), fixed=None, relax=None, dynamics=None)
Bases:
TreeNode
Select between possible geometry actions.
- Parameters
comm (MPI.Comm) –
lattice (Lattice) –
checkpoint_in (CheckpointPath) –
fixed (Optional[Union[dict, Fixed]]) –
relax (Optional[Union[dict, Relax]]) –
dynamics (Optional[Union[dict, Dynamics]]) –
- __init__(*, comm, lattice, checkpoint_in=CheckpointPath(checkpoint=None, path=''), fixed=None, relax=None, dynamics=None)
Specify one of the supported geometry actions. Defaults to Fixed if none specified.
- Parameters
fixed (Optional[Union[dict, Fixed]]) – [Input file] Electronic optimization only at a fixed geometry.
relax (Optional[Union[dict, Relax]]) – [Input file] Geometry relaxation of ions, and optionally, also the lattice.
dynamics (Optional[Union[dict, Dynamics]]) – [Input file] Molecular dynamics of ions, and optionally, also the lattice.
comm (Comm) –
lattice (Lattice) –
checkpoint_in (CheckpointPath) –
- Return type
None
Methods
Specify one of the supported geometry actions.
add_child
Construct child object self.`attr_name` of type cls.
add_child_one_of
Invoke add_child on one of several child options in args.
Run selected geometry action.
save_checkpoint
Save self and all children in hierarchy to cp_path.
Attributes
action