qimpy.dft.electrons.xc.PlusU

class PlusU(*, checkpoint_in=CheckpointPath(checkpoint=None, path=''), **U_values)

Bases: TreeNode

DFT+U correction.

Parameters

• checkpoint_in (CheckpointPath) –

• U_values (dict[str, dict[str, float]]) –

__init__(*, checkpoint_in=CheckpointPath(checkpoint=None, path=''), **U_values)

Initialize from components and/or dictionary of options.

Parameters

• U_values – Dictionary of U values by species and orbital names.

• checkpoint_in (CheckpointPath) –

Return type

None

Methods

__init__	Initialize from components and/or dictionary of options.
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.
save_checkpoint	Save self and all children in hierarchy to cp_path.

Attributes

U_values