[QE-users] projwfc -> MOs ?

[Paolo Giannozzi]

On Fri, Apr 8, 2022 at 10:56 AM Steven Kirk <stevenrkirk at gmail.com> wrote:

The documentation for projwfc indicates that that QE wavefunctions may
> be projected onto GTOs


not GTOs but atomic (pseudo-)orbitals (AO's)


> for the purposes of construction of, e.g. Lowdin charges.
>
> Can the 'MOs' generated therein be output as, say, a MOLDEN-format file
> containing the equivalent GTOs?
>

projections on AO's can be written to file. The radial part of the AO's can
be found inside the pseudopotential files.
Hope this helps

Paolo



---
Prof. Steven R. Kirk (steven.kirk at cantab.net, suwen at hunnu.edu.cn)
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