occ::qm::impl Namespace Reference

Functions
std::pair< double, Mat3N >	compute_d4_dispersion (const std::vector< core::Atom > &atoms, int charge, const std::string &functional)
std::pair< double, Mat3N >	compute_xdm_dispersion (const AOBasis &basis, const MolecularOrbitals &mo, int charge, const std::string &functional, const std::optional< occ::xdm::XDM::Parameters > &params=std::nullopt)
double	accumulate1 (SpinorbitalKind sk, int r, Mat op, Mat D)
double	accumulate2 (SpinorbitalKind sk, int r, Mat op, Mat D)

Function Documentation

accumulate1()

double occ::qm::impl::accumulate1 ( SpinorbitalKind  sk, int  r, Mat  op, Mat  D  )

inline

accumulate2()

double occ::qm::impl::accumulate2 ( SpinorbitalKind  sk, int  r, Mat  op, Mat  D  )

inline

compute_d4_dispersion()

std::pair< double, Mat3N > occ::qm::impl::compute_d4_dispersion	(	const std::vector< core::Atom > &	atoms,
		int	charge,
		const std::string &	functional
	)

compute_xdm_dispersion()

std::pair< double, Mat3N > occ::qm::impl::compute_xdm_dispersion	(	const AOBasis &	basis,
		const MolecularOrbitals &	mo,
		int	charge,
		const std::string &	functional,
		const std::optional< occ::xdm::XDM::Parameters > &	params = std::nullopt
	)