| 4:45:15 PM PDT - Fri, Sep 2nd 2011 |
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Right now Foster-Boys will localize the core, valence and virtual spaces. It has not been set up to localize certain orbitals only. This, however, should not that hard to implement, I can point you to the code that would have to change. We do not have the full rotation matrix, however, if you have the starting and final orbitals this should be easy to calculate.
Bert
Quote:Alessandro.chiesa Aug 30th 4:19 pmHi everybody!
I am performing DFT calculations on big molecules at Juelich Supercomputing Center and I need, once I have obtained the eigenvectors, to localize only some of them by means of Foster-Boys algorithm. Is there the possibility of choosing which orbital to localize and to have the rotation matrix printed?
Thank you very much
Alessandro Chiesa
Forschungszentrum Juelich
IAS - Institute for advanced simulations
Univeristà degli Studi di Parma |