occ::dft::kernels Namespace Reference

Classes
struct	BatchDensity
	A batch's density matrix: D_s for spin s is rows [s n, (s + 1) n) of D. More...

Functions
template<int derivative_order, SpinorbitalKind spinorbital_kind>
void	process_grid_block_gradient (const BatchDensity &D, const occ::gto::GTOValues &gto_vals, Eigen::Ref< const Mat3N > points_block, const Vec &weights_block, const std::vector< DensityFunctional > &funcs, Mat3N &gradient, double density_threshold, const std::vector< int > &bf_to_atom, double *energy_density=nullptr, const int *point_parent=nullptr)
Mat	density_factor (const occ::qm::MolecularOrbitals &mo, const Mat &D2, int nspin)
	Factor F of the (doubled) density matrix D2 = 2 mo.D, D2_s = F_s F_s^T for each spin block, from the occupied orbitals; empty unless mo.D really is that product (to 1e-12 relative), e.g.
template<int derivative_order>
void	spin_density (const BatchDensity &dens, int s, const occ::gto::GTOValues &gv, Mat &Dphi, Mat *Dgrad, MatRef rho)
	rho (one spin's rows) from the batch's basis values, keeping the products with D: Dphi = phi D_s, and for meta-GGAs Dgrad[i] = phi_i D_s.
template<int derivative_order, occ::qm::SpinorbitalKind spinorbital_kind>
bool	process_grid_block (const BatchDensity &D, const occ::gto::GTOValues &gto_vals, Eigen::Ref< const Mat3N > points_block, const Vec &weights_block, const std::vector< DensityFunctional > &funcs, Mat &K, double &energy, double &total_density_a, double &total_density_b, double density_threshold)

Function Documentation

density_factor()

Mat occ::dft::kernels::density_factor	(	const occ::qm::MolecularOrbitals &	mo,
		const Mat &	D2,
		int	nspin )

Factor F of the (doubled) density matrix D2 = 2 mo.D, D2_s = F_s F_s^T for each spin block, from the occupied orbitals; empty unless mo.D really is that product (to 1e-12 relative), e.g.

for a guess density.

process_grid_block()

template<int derivative_order, occ::qm::SpinorbitalKind spinorbital_kind>

bool occ::dft::kernels::process_grid_block	(	const BatchDensity &	D,
		const occ::gto::GTOValues &	gto_vals,
		Eigen::Ref< const Mat3N >	points_block,
		const Vec &	weights_block,
		const std::vector< DensityFunctional > &	funcs,
		Mat &	K,
		double &	energy,
		double &	total_density_a,
		double &	total_density_b,
		double	density_threshold )

process_grid_block_gradient()

template<int derivative_order, SpinorbitalKind spinorbital_kind>

void occ::dft::kernels::process_grid_block_gradient	(	const BatchDensity &	D,
		const occ::gto::GTOValues &	gto_vals,
		Eigen::Ref< const Mat3N >	points_block,
		const Vec &	weights_block,
		const std::vector< DensityFunctional > &	funcs,
		Mat3N &	gradient,
		double	density_threshold,
		const std::vector< int > &	bf_to_atom,
		double *	energy_density = nullptr,
		const int *	point_parent = nullptr )

spin_density()

template<int derivative_order>

void occ::dft::kernels::spin_density	(	const BatchDensity &	dens,
		int	s,
		const occ::gto::GTOValues &	gv,
		Mat &	Dphi,
		Mat *	Dgrad,
		MatRef	rho )

rho (one spin's rows) from the batch's basis values, keeping the products with D: Dphi = phi D_s, and for meta-GGAs Dgrad[i] = phi_i D_s.

The same arithmetic as occ::density::evaluate_density.