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

Function Documentation

BaseIntegrals uw12::setup_base_integrals(const double *X3, const double *X2, const double *X3_ri, size_t n_ao, size_t n_df, size_t n_ri, 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

  • X3_ri – Ptr to three index RI integrals \((\mu\rho|x_{12}|A)\) given by an array of size n_ao * n_ri * n_df

  • n_ao – Number of atomic orbitals

  • n_df – Number of density-fitting orbitals

  • n_ri – Number of auxilliary RI basis functions

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

Returns

BaseIntegrals