Module multideterminant

Python bindings for QSym² symmetry analysis of multi-determinants.

Structs

PyMultiDeterminantsComplex

Python-exposed structure to marshall complex multi-determinant information between Rust and Python.

PyMultiDeterminantsReal

Python-exposed structure to marshall real multi-determinant information between Rust and Python.

Enums

PyMultiDeterminants

Python-exposed enumerated type to handle the union type PyMultiDeterminantsReal | PyMultiDeterminantsComplex in Python.

Functions

rep_analyse_multideterminants_eager_basis

Python-exposed function to perform representation symmetry analysis for real and complex multi-determinantal wavefunctions constructed from an eager basis of Slater determinants and log the result via the qsym2-output logger at the INFO level.

rep_analyse_multideterminants_orbit_basis_external_solver

Python-exposed function to perform representation symmetry analysis for real and complex multi-determinantal wavefunctions constructed from group-generated orbits and log the result via the qsym2-output logger at the INFO level.

rep_analyse_multideterminants_orbit_basis_internal_solver

Python-exposed function to run non-orthogonal configuration interaction using the internal solver and then perform representation symmetry analysis on the resulting real and complex multi-determinantal wavefunctions constructed from group-generated orbits and log the result via the qsym2-output logger at the INFO level.