Function uw12::integrals::coulomb_3idx

• Defined in File integral_functions.hpp

Function Documentation

inline linalg::Mat uw12::integrals::coulomb_3idx(const ThreeIndexFn &three_index_fn, const std::vector<size_t> &df_offsets, const size_t n_rows, const size_t n_df)

Calculate the three-index Coulomb matrix \((\mu\nu | w | A)\)

Use a three_index_fn for each density-fitting basis shell to calculate the total three-index matrix

Parameters

• three_index_fn – Function to calculate integrals for each basis shell

• df_offsets – offsets in full matrix for each df basis shell

• n_rows – number of rows of the matrix (depends on the three_index_fn)

• n_df – number of df basis functions

Returns

Three-index matrix