Foster-Boys Orbital Localization

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Hi 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

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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 pm
Hi 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

Clicked A Few Times
Threads 11
Posts 31
Yes, but how can I have the final localized orbitals printed, even in function of the initial basis set? In the default output there are only the final populations on each atom. And...is it possible to put the final localized orbitals in a movecs file? What do I have to modify in the source code?

Thanks in advance
Alessandro

Quote:Bert Sep 2nd 11:45 pm
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 pm
Hi 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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The Boys localized orbitals are stored in the movecs file automatically.

Bert

Quote:Alessandro.chiesa Sep 4th 1:38 pm
Yes, but how can I have the final localized orbitals printed, even in function of the initial basis set? In the default output there are only the final populations on each atom. And...is it possible to put the final localized orbitals in a movecs file? What do I have to modify in the source code?

Thanks in advance
Alessandro

Quote:Bert Sep 2nd 11:45 pm
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 pm
Hi 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


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