occ::qm::guess Namespace Reference

Functions
int	minimal_basis_nao (int Z, bool spherical)
std::vector< double >	minimal_basis_occupation_vector (size_t Z, bool spherical)
Mat	compute_sap_matrix (const std::vector< occ::core::Atom > &atoms, const AOBasis &basis, const std::string &sap_basis_name="sap_grasp_small")

Function Documentation

compute_sap_matrix()

Mat occ::qm::guess::compute_sap_matrix	(	const std::vector< occ::core::Atom > &	atoms,
		const AOBasis &	basis,
		const std::string &	sap_basis_name = "sap_grasp_small"
	)

minimal_basis_nao()

int occ::qm::guess::minimal_basis_nao	(	int	Z,
		bool	spherical
	)

minimal_basis_occupation_vector()

std::vector< double > occ::qm::guess::minimal_basis_occupation_vector	(	size_t	Z,
		bool	spherical
	)