[DFTB-Plus-User] pipek-mezey localization

[Ben Hourahine]

Hello James,

The Pipek-Mezey localisation is applied to generalized eigenstates
(non-orthogonal basis functions), which start out with the property

c_i S_ij c_j = delta_ij

and this is retained by the resulting localised states.

Wannier functions are not always necessarily orthogonal (for example
they can become more localised if the restriction is lifted).

Regards

Ben

On 07/11/2018 15:54, James A Charles wrote:
>
> Hello,
>
>
> I had a quick question about the Pipek-Mezey localization in DFTB+. I
> am familiar with Wannier localization like in Wannier90. This is a
> localization that yields orthogonal basis functions.
>
> Should pipek-mezey yield orthogonal basis functions?
>
>
> Thanks,
>
> James 
>
>
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