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Conversion to Cartesian basis sets #259
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(This was mentioned in #146.)
The conversion to Cartesian basis sets is needed for the WFN and WFX formats because these formats to not support pure functions. Just as in #258, this does not only require a change in the basis set definition, but also a transformation of all data expressed in the basis. At the lowest level, this can be implemented as function returning a transformed
MolecularBasis
instance and a transformation matrix. Also a utility function to transform everything in anIOData
object (e.g. as aprepare
function #191) would be useful. The transformation matrix is relatively easy to construct and is very sparse: block diagonal with blocks defined iniodata.overlap_cartpure
.The text was updated successfully, but these errors were encountered: