PLUGINS/LOCAL POTENTIAL

PLUGINS/LOCAL_POTENTIAL = .TRUE. | .FALSE. 

Description: PLUGINS/LOCAL_POTENTIAL calls the Python plugin for the local potential interface for each SCF step

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When PLUGINS/LOCAL_POTENTIAL=.TRUE., VASP calls the local_potential Python function. See here for details on how to setup your Python script such that VASP can recognize it.

The primary use-case of this tag is to add a quantity on the real space grid to the local potential and a scalar quantity to the total energy of a VASP calculation through a Python plugin.

Expected Inputs

The local_potential Python function expects the following inputs,

   def local_potential(constants, additions):

where constants and additions and Python dataclasses. The constants dataclass consists of the following inputs, listed here with their associated datatypes

   ENCUT: float
   NELECT: float
   shape_grid: NDArray[np.int32]
   number_ions: int
   number_ion_types: int
   ion_types: NDArray[np.int32]
   atomic_numbers: NDArray[np.int32]
   lattice_vectors: NDArray[np.float64]
   positions: NDArray[np.float64]
   ZVAL: NDArray[np.float64]
   charge_density: NDArray[np.float64]
   hartree_potential: NDArray[np.float64]
   ion_potential: NDArray[np.float64]
   dipole_moment: NDArray[np.float64]

Mind: The dipole moment is provided only if LDIPOL=.TRUE.

The additions dataclass consists of the following modifiable outputs

   total_energy: float
   total_potential: NDArray[np.float64]

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