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

---

When PLUGINS/LOCAL_POTENTIAL=.TRUE., VASP calls the local_potential Python function at the end of each SCF step. 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]

Modifying quantities

Modify the quantities listed in additions by adding to them. For example, if you wanted to add one to every real space local potential grid point,

   import numpy as np
   def local_potential(constants, additions)
       additions.total_potential += np.ones(constants.shape_grid)

Mind: You may not make modifications to quantities in constants

---