votca::xtp::Vxc_Grid Class Reference

#include <vxc_grid.h>

Collaboration diagram for votca::xtp::Vxc_Grid:

Public Member Functions
void	GridSetup (const std::string &type, const QMMolecule &atoms, const AOBasis &basis)
std::vector< const Eigen::Vector3d * >	getGridpoints () const
std::vector< double >	getWeightedDensities () const
Index	getGridSize () const
Index	getBoxesSize () const
const GridBox &	operator[] (Index index) const
GridBox &	operator[] (Index index)
std::vector< GridBox >::iterator	begin ()
std::vector< GridBox >::iterator	end ()
std::vector< GridBox >::const_iterator	begin () const
std::vector< GridBox >::const_iterator	end () const

Private Member Functions
void	FindSignificantShells (const AOBasis &basis)
double	erf1c (double x) const
void	SortGridpointsintoBlocks (const std::vector< std::vector< GridContainers::Cartesian_gridpoint > > &grid)
Eigen::MatrixXd	CalcInverseAtomDist (const QMMolecule &atoms) const
Index	UpdateOrder (LebedevGrid &sphericalgridofElement, Index maxorder, std::vector< double > &PruningIntervals, double r) const
GridContainers::Cartesian_gridpoint	CreateCartesianGridpoint (const Eigen::Vector3d &atomA_pos, GridContainers::radial_grid &radial_grid, GridContainers::spherical_grid &spherical_grid, Index i_rad, Index i_sph) const
Eigen::VectorXd	SSWpartition (const Eigen::VectorXd &rq_i, const Eigen::MatrixXd &Rij) const
void	SSWpartitionAtom (const QMMolecule &atoms, std::vector< GridContainers::Cartesian_gridpoint > &atomgrid, Index i_atom, const Eigen::MatrixXd &Rij) const
Eigen::MatrixXd	CalcDistanceAtomsGridpoints (const QMMolecule &atoms, std::vector< GridContainers::Cartesian_gridpoint > &atomgrid) const

Private Attributes
Index	totalgridsize_
std::vector< GridBox >	grid_boxes_
bool	density_set_ = false

Detailed Description

Definition at line 34 of file vxc_grid.h.

Member Function Documentation

begin() [1/2]

std::vector< GridBox >::iterator votca::xtp::Vxc_Grid::begin ( )

inline

Definition at line 47 of file vxc_grid.h.

begin() [2/2]

std::vector< GridBox >::const_iterator votca::xtp::Vxc_Grid::begin ( ) const

inline

Definition at line 52 of file vxc_grid.h.

CalcDistanceAtomsGridpoints()

Eigen::MatrixXd votca::xtp::Vxc_Grid::CalcDistanceAtomsGridpoints ( const QMMolecule & atoms, std::vector< GridContainers::Cartesian_gridpoint > & atomgrid ) const

private

Definition at line 192 of file vxc_grid.cc.

CalcInverseAtomDist()

Eigen::MatrixXd votca::xtp::Vxc_Grid::CalcInverseAtomDist ( const QMMolecule & atoms ) const

private

Definition at line 125 of file vxc_grid.cc.

CreateCartesianGridpoint()

GridContainers::Cartesian_gridpoint votca::xtp::Vxc_Grid::CreateCartesianGridpoint ( const Eigen::Vector3d & atomA_pos, GridContainers::radial_grid & radial_grid, GridContainers::spherical_grid & spherical_grid, Index i_rad, Index i_sph ) const

private

Definition at line 176 of file vxc_grid.cc.

end() [1/2]

std::vector< GridBox >::iterator votca::xtp::Vxc_Grid::end ( )

inline

Definition at line 50 of file vxc_grid.h.

end() [2/2]

std::vector< GridBox >::const_iterator votca::xtp::Vxc_Grid::end ( ) const

inline

Definition at line 55 of file vxc_grid.h.

erf1c()

double votca::xtp::Vxc_Grid::erf1c ( double x ) const

private

Definition at line 335 of file vxc_grid.cc.

FindSignificantShells()

void votca::xtp::Vxc_Grid::FindSignificantShells ( const AOBasis & basis )

private

Definition at line 76 of file vxc_grid.cc.

getBoxesSize()

Index votca::xtp::Vxc_Grid::getBoxesSize ( ) const

inline

Definition at line 42 of file vxc_grid.h.

getGridpoints()

std::vector< const Eigen::Vector3d * > votca::xtp::Vxc_Grid::getGridpoints

(

)

const

Definition at line 113 of file vxc_grid.cc.

getGridSize()

Index votca::xtp::Vxc_Grid::getGridSize ( ) const

inline

Definition at line 41 of file vxc_grid.h.

getWeightedDensities()

std::vector< double > votca::xtp::Vxc_Grid::getWeightedDensities

(

)

const

GridSetup()

void votca::xtp::Vxc_Grid::GridSetup	(	const std::string &	type,
		const QMMolecule &	atoms,
		const AOBasis &	basis )

Definition at line 229 of file vxc_grid.cc.

operator[]() [1/2]

GridBox & votca::xtp::Vxc_Grid::operator[] ( Index index )

inline

Definition at line 45 of file vxc_grid.h.

operator[]() [2/2]

const GridBox & votca::xtp::Vxc_Grid::operator[] ( Index index ) const

inline

Definition at line 44 of file vxc_grid.h.

SortGridpointsintoBlocks()

void votca::xtp::Vxc_Grid::SortGridpointsintoBlocks ( const std::vector< std::vector< GridContainers::Cartesian_gridpoint > > & grid )

private

Definition at line 31 of file vxc_grid.cc.

SSWpartition()

Eigen::VectorXd votca::xtp::Vxc_Grid::SSWpartition ( const Eigen::VectorXd & rq_i, const Eigen::MatrixXd & Rij ) const

private

Definition at line 298 of file vxc_grid.cc.

SSWpartitionAtom()

void votca::xtp::Vxc_Grid::SSWpartitionAtom ( const QMMolecule & atoms, std::vector< GridContainers::Cartesian_gridpoint > & atomgrid, Index i_atom, const Eigen::MatrixXd & Rij ) const

private

Definition at line 207 of file vxc_grid.cc.

UpdateOrder()

Index votca::xtp::Vxc_Grid::UpdateOrder ( LebedevGrid & sphericalgridofElement, Index maxorder, std::vector< double > & PruningIntervals, double r ) const

private

Definition at line 138 of file vxc_grid.cc.

Member Data Documentation

density_set_

bool votca::xtp::Vxc_Grid::density_set_ = false

private

Definition at line 90 of file vxc_grid.h.

grid_boxes_

std::vector<GridBox> votca::xtp::Vxc_Grid::grid_boxes_

private

Definition at line 89 of file vxc_grid.h.

totalgridsize_

Index votca::xtp::Vxc_Grid::totalgridsize_

private

Definition at line 88 of file vxc_grid.h.

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

• xtp/include/votca/xtp/vxc_grid.h
• xtp/src/libxtp/grids/vxc_grid.cc