PLUGINS/LOCAL POTENTIAL: Difference between revisions

Revision as of 07:33, 11 June 2024

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. 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]

@@ Line 29: / Line 29: @@
      ion_potential: NDArray[np.float64]
      dipole_moment: NDArray[np.float64]
+{{NB| mind | The dipole moment is provided only if {{TAG|LDIPOL}}{{=}}.TRUE.}}
+The <code>additions</code> dataclass consists of the following modifiable outputs
+    total_energy: float
+    total_potential: NDArray[np.float64]
-{{NB| mind | The dipole moment is provided only if {{TAG|LDIPOL}}=.TRUE.}}
+==Modifying quantities==
-If there are many tag options, making each option a heading may pay off. This way, the table of contents provides a good overview. However, for three options, the list below suffices.
-*{{TAG|MYTAG}}=-1: Algorithm name
-{{NB| deprecated | This functionality is not supported in VASP version > 5.4.4.|:}}
-:A concise description of this algorithm. A long description deserves an overview article.
-*{{TAG|MYTAG}}=0: Algorithm name
-:A concise description of this algorithm. A long description deserves an overview article.
-{{NB| warning | Do not combine with ...|:}}
-*{{TAG|MYTAG}}=1: Algorithm name
-:You do not need to use a NB template everywhere, and it can be used anywhere before, after, and in between paragraphs.
-{{NB| tip | Do not combine with ...|:}}
-==Second section==
-Give details about an issue that can arise here and offer some advice. The paragraph started with an indent. Add your references on '''Template:Cite''' and cite using a command like this{{cite|kresse:prb:96}}.
-::<math>
-\tilde{P}(\xi_i)= \frac{\int  \delta\Big(\xi(q)-\xi_i\Big) \exp\left\{-\tilde{H}(q,p)/k_B\,T\right\} dq\,dp}{\int  \exp\left\{-\tilde{H}(q,p)/k_B\,T\right\}dq\,dp} =  \langle\delta\Big(\xi(q)-\xi_i\Big)\rangle_{\tilde{H}},
-</math>
-where Lorem ipsum dolor sit amet, consectetur adipiscing elit, sed do eiusmod tempor incididunt ut labore et dolore magna aliqua. Ut enim ad minim veniam, quis nostrud exercitation ullamco laboris nisi ut aliquip ex ea commodo consequat. Duis aute irure dolor in reprehenderit in voluptate velit esse cillum dolore eu fugiat nulla pariatur. Excepteur sint occaecat cupidatat non proident, sunt in culpa qui officia deserunt mollit anim id est laborum.
-== Related tags and articles==
-{{TAG|MYOTHER}},
-{{TAG|MYTHIRD}}
-{{sc|MYTAG|Examples|Examples that use this tag}}
-== References ==
-<references/>
 ----
-[[The_VASP_Manual|Contents]]
+<!--[[The_VASP_Manual|Contents]]-->
 <!-- Link to categories like this: [[Category:INCAR]][[Category:Electronic Minimization]]
 only comment it out when you want the page to show up on the category page, i.e., not when it is in the Construction namespace.-->