Module qsym2::bindings::python::integrals

Python bindings for QSym² atomic-orbital integral evaluations.

Structs

• PyBasisAngularOrder
  Python-exposed structure to marshal basis angular order information between Python and Rust.
• PyBasisShellContraction
  Python-exposed structure to marshall basis shell contraction information between Rust and Python.

Enums

• PyPureOrder
  Python-exposed enumerated type to handle the union type bool | list[int] in Python.
• PyShellOrder
  Python-exposed enumerated type to handle the ShellOrder union type bool | Optional[list[tuple[int, int, int]]] in Python.
• PySpinConstraint
  Python-exposed enumerated type to marshall basis spin constraint information between Rust and Python.

Functions

• calc_overlap_2c_complex
  Calculates the complex-valued two-centre overlap matrix for a basis set.
• calc_overlap_2c_real
  Calculates the real-valued two-centre overlap matrix for a basis set.
• calc_overlap_4c_complex
  Calculates the complex-valued four-centre overlap tensor for a basis set.
• calc_overlap_4c_real
  Calculates the real-valued four-centre overlap tensor for a basis set.