Module params 

EHT parameter tables: VSIP values and Slater exponents per element/orbital.

Hoffmann parameters for valence orbitals of common elements.

Structs

EhtParams

Full EHT parameter set for one element.

EhtSupport

Summary of EHT support for a specific element set.

OrbitalDef

Definition of a single atomic orbital for EHT.

Enums

SupportLevel

Confidence level for the current EHT parameterization.

Constants

DEFAULT_K

Wolfsberg-Helmholtz constant (dimensionless).

Functions

analyze_eht_support

Analyze a molecule-level EHT support profile from atomic numbers.

get_params

Look up EHT parameters by atomic number.

is_transition_metal

Return true if the element belongs to the d-block series currently covered by EHT.

num_basis_functions

Count the total number of valence basis functions for an element. s → 1, p → 3, d → 5.

support_level_for_element

Return the support level for a single element.