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
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