Module integrals

Python bindings for QSym² atomic-orbital integral evaluations.

Structs

PyBasisAngularOrder

Python-exposed structure to marshall basis angular order information between Python and Rust.

PyBasisShellContraction

Python-exposed structure to marshall basis shell contraction information between Rust and Python.

Enums

PyPureSpinorOrder

Python-exposed enumerated type to handle the union type (bool, bool) | (list[int], bool) in Python for specifying pure-spherical-harmonic order or spinor order.

PyShellOrder

Python-exposed enumerated type to handle the ShellOrder union type PyPureSpinorOrder | Optional[list[tuple[int, int, int]]] in Python.

PySpinConstraint

Python-exposed enumerated type to marshall basis spin constraint information between Rust and Python.

PySpinOrbitCoupled

Python-exposed enumerated type to marshall basis spin–orbit-coupled layout in the coupled treatment of spin and spatial degrees of freedom between Rust and Python.

PyStructureConstraint

Python-exposed enumerated type to handle the union type PySpinConstraint | PySpinOrbitCoupled in Python.

ShellType

Python-exposed enumerated type indicating the shell type.

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.