occ::dft::kernels Namespace Reference

Functions
template<int derivative_order, SpinorbitalKind spinorbital_kind>
void	process_grid_block_gradient (const Mat &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 qm::AOBasis &basis)
template<int derivative_order, occ::qm::SpinorbitalKind spinorbital_kind>
void	process_grid_block (const Mat &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

process_grid_block()

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

void occ::dft::kernels::process_grid_block	(	const Mat &	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 Mat &	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 qm::AOBasis &	basis
	)