occ::xdm Namespace Reference

Classes
class	XDM
struct	XDMAtomList

Functions
double	becke_hole_br89_analytic (double rho, double Q, double norm)
double	becke_hole_br89_newton (double rho, double Q, double norm)
double	becke_hole_br89 (double rho, double Q, double norm, bool analytic=true)
std::pair< double, Mat3N >	xdm_dispersion_energy (const XDMAtomList &atom_info, const XDM::Parameters &params={})
std::tuple< double, Mat3N, Mat3N >	xdm_dispersion_interaction_energy (const XDMAtomList &atom_info_a, const XDMAtomList &atom_info_b, const XDM::Parameters &params={})
std::pair< double, Mat3N >	xdm_dispersion_gradient (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge, const std::string &functional, const std::optional< XDM::Parameters > &params=std::nullopt)
	Compute the XDM dispersion energy and nuclear gradient for a wavefunction.
std::optional< XDM::Parameters >	get_xdm_parameters (const std::string &functional)
	Get functional-specific XDM damping parameters.

Function Documentation

becke_hole_br89()

double occ::xdm::becke_hole_br89 ( double  rho, double  Q, double  norm, bool  analytic = true  )

inline

becke_hole_br89_analytic()

double occ::xdm::becke_hole_br89_analytic	(	double	rho,
		double	Q,
		double	norm
	)

becke_hole_br89_newton()

double occ::xdm::becke_hole_br89_newton	(	double	rho,
		double	Q,
		double	norm
	)

get_xdm_parameters()

std::optional< XDM::Parameters > occ::xdm::get_xdm_parameters

(

const std::string &

functional

)

Get functional-specific XDM damping parameters.

Returns XDM damping parameters (a1, a2) for the given functional name. Parameters are based on literature values.

Parameters

functional

Name of the functional (case-insensitive)

Returns

XDM::Parameters if found, std::nullopt otherwise

References:

• Becke & Johnson, J. Chem. Phys. 127, 154108 (2007)
• Otero-de-la-Roza & Johnson, J. Chem. Phys. 138, 204109 (2013)

xdm_dispersion_energy()

std::pair< double, Mat3N > occ::xdm::xdm_dispersion_energy	(	const XDMAtomList &	atom_info,
		const XDM::Parameters &	params = {}
	)

xdm_dispersion_gradient()

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

Compute the XDM dispersion energy and nuclear gradient for a wavefunction.

Self-contained entry point intended to be injected into occ::qm::GradientEvaluator as a dispersion callback, so that occ_qm does not depend on occ_xdm. If params is empty, functional-specific parameters are looked up (falling back to a1=0.7, a2=1.4).

xdm_dispersion_interaction_energy()

std::tuple< double, Mat3N, Mat3N > occ::xdm::xdm_dispersion_interaction_energy	(	const XDMAtomList &	atom_info_a,
		const XDMAtomList &	atom_info_b,
		const XDM::Parameters &	params = {}
	)