On Fri, Apr 8, 2022 at 10:56 AM Steven Kirk <[email protected]> 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 ([email protected], [email protected]) 100 Talents of Hunan Award Recipient College of Chemistry and Chemical Engineering, Hunan Normal University 36 Lushan Road, Changsha 410081, Hunan Province, P.R. China Website: http://www.beaconresearch.org orcid.org/0000-0002-0462-6962 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
