Function uw12::three_el::ri::calculate_abs_projectors

Function Documentation

inline ABSProjectors uw12::three_el::ri::calculate_abs_projectors(const linalg::Mat &overlap_matrix, const size_t n_ao, const size_t n_ri, const double eigen_ld_threshold = 1e-8, const double linear_dependency_threshold = 1e-6)

Calculates the ABSProjectors for a given pair of ao and ri basis sets

Eigenvalues of the overlap matrix are assumed to be zero for values less than the maximum of linear_dependency_threshold and the maximum eigenvalue multiplied by eigen_ld_threshold. Default values for linear dependency taken from https://doi.org/10.1063/1.2712434

Parameters

  • overlap_matrix –

  • n_ao – Number of atomic orbital basis functions

  • n_ri – Number of auxiliary RI basis functions

  • eigen_ld_threshold – ld threshold relative to greatest eigenvalue

  • linear_dependency_threshold – ld threshold in the eigenvalues

Returns

ABSProjectors