Function uw12::setup_base_integrals(const double *, const double *, size_t, size_t, bool)

• Defined in File libuw12.hpp

Function Documentation

BaseIntegrals uw12::setup_base_integrals(const double *X3, const double *X2, size_t n_ao, size_t n_df, bool copy_data = false)

Initialise a set of BaseIntegrals for a given inter-electron potential x_{12} using arrays for each integrals.

Parameters

• X3 – Ptr to three index integrals \((\rho\sigma | x_{12} | A)\) given by an array of size n_ao * (n_ao + 1) /2 * n_df

• X2 – Ptr to two index integrals \((A | x_{12} | B)\) given by an array of size n_df * n_df

• n_ao – Number of atomic orbitals

• n_df – Number of density-fitting orbitals

• copy_data – Copy data when creating BaseIntegrals (default: false)

Returns

BaseIntegrals (no RI)