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

__init__

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

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.
run(system)

Run selected geometry action.

Parameters:

system (System) –