occ::dft::impl Namespace Reference

Classes
class	DensityFunctional

Typedefs
using	Mat

Functions
DensityFunctional::Family	family_for (int derivative_order)
	The functional family whose inputs a density derivative order provides: 0 LDA, 1 GGA, 2 meta-GGA (tau).
template<SpinorbitalKind spinorbital_kind, int derivative_order>
void	set_params (DensityFunctional::Params &params, const Mat &rho)
void	hirshfeld_kernel_restricted (Eigen::Ref< const Mat > r, Eigen::Ref< const Mat > rho, Eigen::Ref< const Vec > weights, Eigen::Ref< const Mat > rho_pro, Eigen::Ref< Vec > hirshfeld_charges, Eigen::Ref< Vec > atom_volumes, double &num_electrons, double &num_electrons_promol)
	Kernel function for calculating Hirshfeld weights with restricted orbitals.
void	hirshfeld_kernel_unrestricted (Eigen::Ref< const Mat > r, Eigen::Ref< const Mat > rho, Eigen::Ref< const Vec > weights, Eigen::Ref< const Mat > rho_pro, Eigen::Ref< Vec > hirshfeld_charges, Eigen::Ref< Vec > atom_volumes, double &num_electrons, double &num_electrons_promol)
	Kernel function for calculating Hirshfeld weights with unrestricted orbitals.
void	hirshfeld_multipole_kernel_restricted (Eigen::Ref< const Mat > r, const std::vector< Mat3N > &r_vec, Eigen::Ref< const Mat > rho, Eigen::Ref< const Vec > weights, Eigen::Ref< const Mat > rho_pro, std::vector< occ::core::Multipole< 4 > > &multipoles, Eigen::Ref< Vec > atom_volumes, double &num_electrons, double &num_electrons_promol, int max_multipole_order)
	Kernel function for calculating Hirshfeld multipoles with restricted orbitals.
void	hirshfeld_multipole_kernel_unrestricted (Eigen::Ref< const Mat > r, const std::vector< Mat3N > &r_vec, Eigen::Ref< const Mat > rho, Eigen::Ref< const Vec > weights, Eigen::Ref< const Mat > rho_pro, std::vector< occ::core::Multipole< 4 > > &multipoles, Eigen::Ref< Vec > atom_volumes, double &num_electrons, double &num_electrons_promol, int max_multipole_order)
	Kernel function for calculating Hirshfeld multipoles with unrestricted orbitals.

Typedef Documentation

Mat

using occ::Mat

Function Documentation

family_for()

DensityFunctional::Family occ::dft::impl::family_for ( int derivative_order )

inline

The functional family whose inputs a density derivative order provides: 0 LDA, 1 GGA, 2 meta-GGA (tau).

hirshfeld_kernel_restricted()

void occ::dft::impl::hirshfeld_kernel_restricted	(	Eigen::Ref< const Mat >	r,
		Eigen::Ref< const Mat >	rho,
		Eigen::Ref< const Vec >	weights,
		Eigen::Ref< const Mat >	rho_pro,
		Eigen::Ref< Vec >	hirshfeld_charges,
		Eigen::Ref< Vec >	atom_volumes,
		double &	num_electrons,
		double &	num_electrons_promol )

Kernel function for calculating Hirshfeld weights with restricted orbitals.

Parameters

r	Distance matrix from grid points to atoms
rho	Electron density and derivatives at grid points
weights	Grid weights
rho_pro	Promolecular density at grid points
hirshfeld_charges	Output: Hirshfeld charges
atom_volumes	Output: Atomic volumes
num_electrons	Output: Total number of electrons
num_electrons_promol	Output: Total number of electrons in promolecule

hirshfeld_kernel_unrestricted()

void occ::dft::impl::hirshfeld_kernel_unrestricted	(	Eigen::Ref< const Mat >	r,
		Eigen::Ref< const Mat >	rho,
		Eigen::Ref< const Vec >	weights,
		Eigen::Ref< const Mat >	rho_pro,
		Eigen::Ref< Vec >	hirshfeld_charges,
		Eigen::Ref< Vec >	atom_volumes,
		double &	num_electrons,
		double &	num_electrons_promol )

Kernel function for calculating Hirshfeld weights with unrestricted orbitals.

Parameters

r	Distance matrix from grid points to atoms
rho	Electron density and derivatives at grid points
weights	Grid weights
rho_pro	Promolecular density at grid points
hirshfeld_charges	Output: Hirshfeld charges
atom_volumes	Output: Atomic volumes
num_electrons	Output: Total number of electrons
num_electrons_promol	Output: Total number of electrons in promolecule

hirshfeld_multipole_kernel_restricted()

void occ::dft::impl::hirshfeld_multipole_kernel_restricted	(	Eigen::Ref< const Mat >	r,
		const std::vector< Mat3N > &	r_vec,
		Eigen::Ref< const Mat >	rho,
		Eigen::Ref< const Vec >	weights,
		Eigen::Ref< const Mat >	rho_pro,
		std::vector< occ::core::Multipole< 4 > > &	multipoles,
		Eigen::Ref< Vec >	atom_volumes,
		double &	num_electrons,
		double &	num_electrons_promol,
		int	max_multipole_order )

Kernel function for calculating Hirshfeld multipoles with restricted orbitals.

Parameters

r	Distance matrix from grid points to atoms
r_vec	Vectors from atom centers to grid points (for each atom)
rho	Electron density at grid points
weights	Grid weights
rho_pro	Promolecular density at grid points
multipoles	Output: Hirshfeld multipoles
atom_volumes	Output: Atomic volumes
num_electrons	Output: Total number of electrons
num_electrons_promol	Output: Total number of electrons in promolecule
max_multipole_order	Maximum order of multipoles to compute

hirshfeld_multipole_kernel_unrestricted()

void occ::dft::impl::hirshfeld_multipole_kernel_unrestricted	(	Eigen::Ref< const Mat >	r,
		const std::vector< Mat3N > &	r_vec,
		Eigen::Ref< const Mat >	rho,
		Eigen::Ref< const Vec >	weights,
		Eigen::Ref< const Mat >	rho_pro,
		std::vector< occ::core::Multipole< 4 > > &	multipoles,
		Eigen::Ref< Vec >	atom_volumes,
		double &	num_electrons,
		double &	num_electrons_promol,
		int	max_multipole_order )

Kernel function for calculating Hirshfeld multipoles with unrestricted orbitals.

Parameters

r	Distance matrix from grid points to atoms
r_vec	Vectors from atom centers to grid points (for each atom)
rho	Electron density at grid points
weights	Grid weights
rho_pro	Promolecular density at grid points
multipoles	Output: Hirshfeld multipoles
atom_volumes	Output: Atomic volumes
num_electrons	Output: Total number of electrons
num_electrons_promol	Output: Total number of electrons in promolecule
max_multipole_order	Maximum order of multipoles to compute

set_params()

template<SpinorbitalKind spinorbital_kind, int derivative_order>

void occ::dft::impl::set_params	(	DensityFunctional::Params &	params,
		const Mat &	rho )