qimpy.dft.geometry.Geometry
- class Geometry(*, comm, lattice, checkpoint_in=(None, ''), 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=(None, ''), fixed=None, relax=None, dynamics=None)
Specify one of the supported geometry actions. Defaults to Fixed if none specified.
- Parameters:
fixed (dict | Fixed | None) – [Input file] Electronic optimization only at a fixed geometry.
relax (dict | Relax | None) – [Input file] Geometry relaxation of ions, and optionally, also the lattice.
dynamics (dict | Dynamics | None) – [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
child_names
Names of attributes with child objects.
variant_name
Version of children having variants (if any)