votca::xtp::LebedevGrid Class Reference

#include <sphere_lebedev_rule.h>

Collaboration diagram for votca::xtp::LebedevGrid:

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