#include <sphere_lebedev_rule.h>

Collaboration diagram for votca::xtp::LebedevGrid:

[legend]

Public Member Functions
	LebedevGrid ()

std::map< std::string, GridContainers::spherical_grid >	CalculateSphericalGrids (const QMMolecule &atoms, const std::string &type) const

GridContainers::spherical_grid	CalculateUnitSphereGrid (const std::string &element, const std::string &type) const

GridContainers::spherical_grid	CalculateUnitSphereGrid (Index order) const

Index	Type2MaxOrder (const std::string &element, const std::string &type) const

Index	getIndexFromOrder (Index order) const

Index	getOrderFromIndex (Index index) const

Private Member Functions
Index	Type2MaxOrder (const std::map< std::string, Index > &map, const std::string &element) const

Index	available_table (Index rule) const

Index	gen_oh (Index code, double a, double b, double v, double x, double y, double z, double w) const

Eigen::Matrix4Xd	ld_by_order (Index order) const

void	ld0006 (double x, double y, double z, double w) const

void	ld0014 (double x, double y, double z, double w) const

void	ld0026 (double x, double y, double z, double w) const

void	ld0038 (double x, double y, double z, double w) const

void	ld0050 (double x, double y, double z, double w) const

void	ld0074 (double x, double y, double z, double w) const

void	ld0086 (double x, double y, double z, double w) const

void	ld0110 (double x, double y, double z, double w) const

void	ld0146 (double x, double y, double z, double w) const

void	ld0170 (double x, double y, double z, double w) const

void	ld0194 (double x, double y, double z, double w) const

void	ld0230 (double x, double y, double z, double w) const

void	ld0266 (double x, double y, double z, double w) const

void	ld0302 (double x, double y, double z, double w) const

void	ld0350 (double x, double y, double z, double w) const

void	ld0434 (double x, double y, double z, double w) const

void	ld0590 (double x, double y, double z, double w) const

void	ld0770 (double x, double y, double z, double w) const

void	ld0974 (double x, double y, double z, double w) const

void	ld1202 (double x, double y, double z, double w) const

void	ld1454 (double x, double y, double z, double w) const

void	ld1730 (double x, double y, double z, double w) const

void	ld2030 (double x, double y, double z, double w) const

void	ld2354 (double x, double y, double z, double w) const

void	ld2702 (double x, double y, double z, double w) const

void	ld3074 (double x, double y, double z, double w) const

void	ld3470 (double x, double y, double z, double w) const

void	ld3890 (double x, double y, double z, double w) const

void	ld4334 (double x, double y, double z, double w) const

void	ld4802 (double x, double y, double z, double w) const

void	ld5294 (double x, double y, double z, double w) const

void	ld5810 (double x, double y, double z, double w) const

Index	precision_table (Index rule) const

Index	order_table (Index rule) const

Eigen::Vector2d	Cartesian2SphericalAngle (const Eigen::Vector3d &r) const

void	FillOrder2Index ()

void	FillIndex2Order ()

void	FillOrders ()

void	FillMediumOrder ()

void	FillFineOrder ()

void	FillXfineOrder ()

void	FillCoarseOrder ()

void	FillXcoarseOrder ()

Private Attributes
std::map< std::string, Index >	MediumOrder

std::map< std::string, Index >	CoarseOrder

std::map< std::string, Index >	XcoarseOrder

std::map< std::string, Index >	FineOrder

std::map< std::string, Index >	XfineOrder

std::map< Index, Index >	Order2Index

std::map< Index, Index >	Index2Order

Detailed Description

Definition at line 37 of file sphere_lebedev_rule.h.

Constructor & Destructor Documentation

◆ LebedevGrid()

votca::xtp::LebedevGrid::LebedevGrid ( )

inline

Definition at line 39 of file sphere_lebedev_rule.h.

Member Function Documentation

◆ available_table()

Index votca::xtp::LebedevGrid::available_table ( Index rule ) const

private

Definition at line 95 of file sphere_lebedev_rule.cc.

◆ CalculateSphericalGrids()

std::map< std::string, GridContainers::spherical_grid > votca::xtp::LebedevGrid::CalculateSphericalGrids	(	const QMMolecule &	atoms,
		const std::string &	type
	)		const

Definition at line 30 of file sphere_lebedev_rule.cc.

◆ CalculateUnitSphereGrid() [1/2]

GridContainers::spherical_grid votca::xtp::LebedevGrid::CalculateUnitSphereGrid	(	const std::string &	element,
		const std::string &	type
	)		const

Definition at line 40 of file sphere_lebedev_rule.cc.

◆ CalculateUnitSphereGrid() [2/2]

GridContainers::spherical_grid votca::xtp::LebedevGrid::CalculateUnitSphereGrid ( Index order ) const

Definition at line 46 of file sphere_lebedev_rule.cc.

◆ Cartesian2SphericalAngle()

Eigen::Vector2d votca::xtp::LebedevGrid::Cartesian2SphericalAngle ( const Eigen::Vector3d & r ) const

private

Definition at line 6819 of file sphere_lebedev_rule.cc.

◆ FillCoarseOrder()

void votca::xtp::LebedevGrid::FillCoarseOrder ( )

private

Definition at line 7055 of file sphere_lebedev_rule.cc.

◆ FillFineOrder()

void votca::xtp::LebedevGrid::FillFineOrder ( )

private

Definition at line 6952 of file sphere_lebedev_rule.cc.

◆ FillIndex2Order()

void votca::xtp::LebedevGrid::FillIndex2Order ( )

private

Definition at line 6860 of file sphere_lebedev_rule.cc.

◆ FillMediumOrder()

void votca::xtp::LebedevGrid::FillMediumOrder ( )

private

Definition at line 6900 of file sphere_lebedev_rule.cc.

◆ FillOrder2Index()

void votca::xtp::LebedevGrid::FillOrder2Index ( )

private

Definition at line 6828 of file sphere_lebedev_rule.cc.

◆ FillOrders()

void votca::xtp::LebedevGrid::FillOrders ( )

private

Definition at line 6892 of file sphere_lebedev_rule.cc.

◆ FillXcoarseOrder()

void votca::xtp::LebedevGrid::FillXcoarseOrder ( )

private

Definition at line 7107 of file sphere_lebedev_rule.cc.

◆ FillXfineOrder()

void votca::xtp::LebedevGrid::FillXfineOrder ( )

private

Definition at line 7003 of file sphere_lebedev_rule.cc.

◆ gen_oh()

Index votca::xtp::LebedevGrid::gen_oh	(	Index	code,
		double	a,
		double	b,
		double	v,
		double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 148 of file sphere_lebedev_rule.cc.

◆ getIndexFromOrder()

Index votca::xtp::LebedevGrid::getIndexFromOrder ( Index order ) const

inline

Definition at line 54 of file sphere_lebedev_rule.h.

◆ getOrderFromIndex()

Index votca::xtp::LebedevGrid::getOrderFromIndex ( Index index ) const

inline

Definition at line 61 of file sphere_lebedev_rule.h.

◆ ld0006()

void votca::xtp::LebedevGrid::ld0006	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 864 of file sphere_lebedev_rule.cc.

◆ ld0014()

void votca::xtp::LebedevGrid::ld0014	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 907 of file sphere_lebedev_rule.cc.

◆ ld0026()

void votca::xtp::LebedevGrid::ld0026	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 953 of file sphere_lebedev_rule.cc.

◆ ld0038()

void votca::xtp::LebedevGrid::ld0038	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1001 of file sphere_lebedev_rule.cc.

◆ ld0050()

void votca::xtp::LebedevGrid::ld0050	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1050 of file sphere_lebedev_rule.cc.

◆ ld0074()

void votca::xtp::LebedevGrid::ld0074	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1101 of file sphere_lebedev_rule.cc.

◆ ld0086()

void votca::xtp::LebedevGrid::ld0086	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1155 of file sphere_lebedev_rule.cc.

◆ ld0110()

void votca::xtp::LebedevGrid::ld0110	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1210 of file sphere_lebedev_rule.cc.

◆ ld0146()

void votca::xtp::LebedevGrid::ld0146	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1268 of file sphere_lebedev_rule.cc.

◆ ld0170()

void votca::xtp::LebedevGrid::ld0170	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1329 of file sphere_lebedev_rule.cc.

◆ ld0194()

void votca::xtp::LebedevGrid::ld0194	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1393 of file sphere_lebedev_rule.cc.

◆ ld0230()

void votca::xtp::LebedevGrid::ld0230	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1460 of file sphere_lebedev_rule.cc.

◆ ld0266()

void votca::xtp::LebedevGrid::ld0266	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1531 of file sphere_lebedev_rule.cc.

◆ ld0302()

void votca::xtp::LebedevGrid::ld0302	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1605 of file sphere_lebedev_rule.cc.

◆ ld0350()

void votca::xtp::LebedevGrid::ld0350	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1683 of file sphere_lebedev_rule.cc.

◆ ld0434()

void votca::xtp::LebedevGrid::ld0434	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1765 of file sphere_lebedev_rule.cc.

◆ ld0590()

void votca::xtp::LebedevGrid::ld0590	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1856 of file sphere_lebedev_rule.cc.

◆ ld0770()

void votca::xtp::LebedevGrid::ld0770	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 1962 of file sphere_lebedev_rule.cc.

◆ ld0974()

void votca::xtp::LebedevGrid::ld0974	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 2085 of file sphere_lebedev_rule.cc.

◆ ld1202()

void votca::xtp::LebedevGrid::ld1202	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 2227 of file sphere_lebedev_rule.cc.

◆ ld1454()

void votca::xtp::LebedevGrid::ld1454	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 2390 of file sphere_lebedev_rule.cc.

◆ ld1730()

void votca::xtp::LebedevGrid::ld1730	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 2576 of file sphere_lebedev_rule.cc.

◆ ld2030()

void votca::xtp::LebedevGrid::ld2030	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 2787 of file sphere_lebedev_rule.cc.

◆ ld2354()

void votca::xtp::LebedevGrid::ld2354	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 3025 of file sphere_lebedev_rule.cc.

◆ ld2702()

void votca::xtp::LebedevGrid::ld2702	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 3292 of file sphere_lebedev_rule.cc.

◆ ld3074()

void votca::xtp::LebedevGrid::ld3074	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 3590 of file sphere_lebedev_rule.cc.

◆ ld3470()

void votca::xtp::LebedevGrid::ld3470	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 3921 of file sphere_lebedev_rule.cc.

◆ ld3890()

void votca::xtp::LebedevGrid::ld3890	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 4288 of file sphere_lebedev_rule.cc.

◆ ld4334()

void votca::xtp::LebedevGrid::ld4334	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 4691 of file sphere_lebedev_rule.cc.

◆ ld4802()

void votca::xtp::LebedevGrid::ld4802	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 5133 of file sphere_lebedev_rule.cc.

◆ ld5294()

void votca::xtp::LebedevGrid::ld5294	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 5616 of file sphere_lebedev_rule.cc.

◆ ld5810()

void votca::xtp::LebedevGrid::ld5810	(	double *	x,
		double *	y,
		double *	z,
		double *	w
	)		const

private

Definition at line 6142 of file sphere_lebedev_rule.cc.

◆ ld_by_order()

Eigen::Matrix4Xd votca::xtp::LebedevGrid::ld_by_order ( Index order ) const

private

Definition at line 727 of file sphere_lebedev_rule.cc.

◆ order_table()

Index votca::xtp::LebedevGrid::order_table ( Index rule ) const

private

Definition at line 6713 of file sphere_lebedev_rule.cc.

◆ precision_table()

Index votca::xtp::LebedevGrid::precision_table ( Index rule ) const

private

Definition at line 6767 of file sphere_lebedev_rule.cc.

◆ Type2MaxOrder() [1/2]

Index votca::xtp::LebedevGrid::Type2MaxOrder	(	const std::map< std::string, Index > &	map,
		const std::string &	element
	)		const

private

Definition at line 64 of file sphere_lebedev_rule.cc.

◆ Type2MaxOrder() [2/2]

Index votca::xtp::LebedevGrid::Type2MaxOrder	(	const std::string &	element,
		const std::string &	type
	)		const

Definition at line 75 of file sphere_lebedev_rule.cc.

Member Data Documentation

◆ CoarseOrder

std::map<std::string, Index> votca::xtp::LebedevGrid::CoarseOrder

private

Definition at line 115 of file sphere_lebedev_rule.h.

◆ FineOrder

std::map<std::string, Index> votca::xtp::LebedevGrid::FineOrder

private

Definition at line 117 of file sphere_lebedev_rule.h.

◆ Index2Order

std::map<Index, Index> votca::xtp::LebedevGrid::Index2Order

private

Definition at line 120 of file sphere_lebedev_rule.h.

◆ MediumOrder

std::map<std::string, Index> votca::xtp::LebedevGrid::MediumOrder

private

Definition at line 114 of file sphere_lebedev_rule.h.

◆ Order2Index

std::map<Index, Index> votca::xtp::LebedevGrid::Order2Index

private

Definition at line 119 of file sphere_lebedev_rule.h.

◆ XcoarseOrder

std::map<std::string, Index> votca::xtp::LebedevGrid::XcoarseOrder

private

Definition at line 116 of file sphere_lebedev_rule.h.

◆ XfineOrder

std::map<std::string, Index> votca::xtp::LebedevGrid::XfineOrder

private

Definition at line 118 of file sphere_lebedev_rule.h.

The documentation for this class was generated from the following files:

xtp/include/votca/xtp/sphere_lebedev_rule.h
xtp/src/libxtp/grids/sphere_lebedev_rule.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ LebedevGrid()

Member Function Documentation

◆ available_table()

◆ CalculateSphericalGrids()

◆ CalculateUnitSphereGrid() [1/2]

◆ CalculateUnitSphereGrid() [2/2]

◆ Cartesian2SphericalAngle()

◆ FillCoarseOrder()

◆ FillFineOrder()

◆ FillIndex2Order()

◆ FillMediumOrder()

◆ FillOrder2Index()

◆ FillOrders()

◆ FillXcoarseOrder()

◆ FillXfineOrder()

◆ gen_oh()

◆ getIndexFromOrder()

◆ getOrderFromIndex()

◆ ld0006()

◆ ld0014()

◆ ld0026()

◆ ld0038()

◆ ld0050()

◆ ld0074()

◆ ld0086()

◆ ld0110()

◆ ld0146()

◆ ld0170()

◆ ld0194()

◆ ld0230()

◆ ld0266()

◆ ld0302()

◆ ld0350()

◆ ld0434()

◆ ld0590()

◆ ld0770()

◆ ld0974()

◆ ld1202()

◆ ld1454()

◆ ld1730()

◆ ld2030()

◆ ld2354()

◆ ld2702()

◆ ld3074()

◆ ld3470()

◆ ld3890()

◆ ld4334()

◆ ld4802()

◆ ld5294()

◆ ld5810()

◆ ld_by_order()

◆ order_table()

◆ precision_table()

◆ Type2MaxOrder() [1/2]

◆ Type2MaxOrder() [2/2]

Member Data Documentation

◆ CoarseOrder

◆ FineOrder

◆ Index2Order

◆ MediumOrder

◆ Order2Index

◆ XcoarseOrder

◆ XfineOrder