[gpaw-users] overlap integrals

[Silvio a Beccara]

Dear Thomas,

thank you very much for your suggestion. If I am not mistaken, I should use
the keyword raw=True in the calc.get_all_electron_ldos() method.

Could you also give me a hint on how to calculate Kohn-Sham operator matrix
elements for a given molecule?



Best regards

Silvio


Silvio a Beccara
FBK foundation
Via Sommarive, 18
Povo - TN
ITALY
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