Syntax:

invertKohnSham [<nonlocal>=yes] [<sigma>=0] [<chiGuessFilename>]

Description:

Solve inverse Kohn-Sham problem: for a given electron density specified using fix-electron-density, find the corresponding external potential (in addition to the pseudopotentials and Hartree+XC potential evaluated at the given electron density).

Vexternal may be used to specify an initial guess.
Control outer optimization using inverseKohnSham-minimize, and inner minimization using electronic-minimize (as usual).
The result is dumped with variable name "optVext" or "optVextUp" and "optVextDn" depending on spintype.
Option <nonlocal>=no|yes controls whether to include non-local parts of the pseudopotential (default yes).
Option <sigma> specifies a bandwidth cutoff in the external potential of the form exp(-(1/2) sigma^2 G^2) (default: 0).
Option <chiGuessFilename> specifies a preconditioner based on the response function of a similar electronic system. The pattern should contain $VAR which will be used to read wavefunctions, eigenvalues and fillings (these should include empty states).

Properties:

Requires: fix-electron-density

Forbids: box-potential electric-field

Allow multiple: no

Default: (None)

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