Expand description
Atomic orbital (AO) Gaussian shells.
A CuestAOShell wraps a cuestAOShell_t handle built from a
CuestShellSpec. Shells are host-side objects: they are inputs to
CuestAOBasis::new and may be dropped as
soon as the basis has been created.
Structs§
- CuestAO
Shell - A cuEST AO shell object (
cuestAOShell_t). - Cuest
Shell Spec - Specification of one contracted Gaussian shell.
Functions§
- normalize_
coefficients - Normalize contraction coefficients following the cuEST convention.