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pekkosk / hotbit

ASE density-functional tight-binding calculator
GNU General Public License v2.0
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The basis set definition #11

Open zq84229 opened 7 years ago

zq84229 commented 7 years ago

I want to know hot to define a basis set for a element in hotbit

pekkosk commented 7 years ago

The basis set is minimal and radial functions Rnl are numerical, just as they come out of LDA-DFT calculation with KSAllElectron. Rnl are visible in .elm-files and can be accessed by element's Rnl-method.