Basis: Datastructures

Data classes for basis construction.

class tad_libcint.basis.datastructures.AtomCGTOBasis(atomz: 'int | float | Tensor', bases: 'list[CGTOBasis]', pos: 'Tensor')

Bases: object

atomz

bases

pos

class tad_libcint.basis.datastructures.CGTOBasis(angmom: 'int', alphas: 'Tensor', coeffs: 'Tensor', normalized: 'bool' = True)

Bases: object

alphas

angmom

coeffs

normalized = True

wfnormalize_()