votca::xtp::AOShell Class Reference

#include <aoshell.h>

Collaboration diagram for votca::xtp::AOShell:

Classes
struct	AOValues
struct	AOValuesHessian

Public Types
using	AODerivativeBlock
using	GaussianIterator = std::vector<AOGaussianPrimitive>::const_iterator

Public Member Functions
	AOShell (const Shell &shell, const QMAtom &atom, Index startIndex)
	AOShell (const AOGaussianPrimitive::data &d)
L	getL () const
Index	getNumFunc () const
Index	getCartesianNumFunc () const
Index	getStartIndex () const
Index	getOffset () const
Index	getCartesianOffset () const
Index	getAtomIndex () const
Index	getSize () const
libint2::Shell	LibintShell () const
const Eigen::Vector3d &	getPos () const
void	CalcMinDecay ()
double	getMinDecay () const
AOValues	EvalAOspace (const Eigen::Vector3d &grid_pos) const
void	EvalAOspace (const Eigen::Vector3d &grid_pos, Eigen::Ref< Eigen::VectorXd > values, AODerivativeBlock derivatives) const
AOValuesHessian	EvalAOspaceHessian (const Eigen::Vector3d &grid_pos) const
GaussianIterator	begin () const
GaussianIterator	end () const
void	addGaussian (const GaussianPrimitive &gaussian)
void	normalizeContraction ()

Private Attributes
friend	AOBasis
L	l_
double	mindecay_
Index	startIndex_
Eigen::Vector3d	pos_
Index	atomindex_
std::vector< AOGaussianPrimitive >	gaussians_

Friends
std::ostream &	operator<< (std::ostream &out, const AOShell &shell)

Detailed Description

Definition at line 88 of file aoshell.h.

Member Typedef Documentation

AODerivativeBlock

using votca::xtp::AOShell::AODerivativeBlock

Initial value:

Eigen::Ref<Eigen::Matrix<double, Eigen::Dynamic, 3>,
                                      0, Eigen::OuterStride<>>

Writable view of this shell's rows in a (functions x 3) gradient block that may sit inside a larger matrix.

Definition at line 138 of file aoshell.h.

GaussianIterator

using votca::xtp::AOShell::GaussianIterator = std::vector<AOGaussianPrimitive>::const_iterator

Definition at line 186 of file aoshell.h.

Constructor & Destructor Documentation

AOShell() [1/2]

votca::xtp::AOShell::AOShell	(	const Shell &	shell,
		const QMAtom &	atom,
		Index	startIndex )

Definition at line 57 of file aoshell.cc.

AOShell() [2/2]

votca::xtp::AOShell::AOShell ( const AOGaussianPrimitive::data & d )

inline

Definition at line 94 of file aoshell.h.

Member Function Documentation

addGaussian()

void votca::xtp::AOShell::addGaussian ( const GaussianPrimitive & gaussian )

inline

Definition at line 191 of file aoshell.h.

begin()

GaussianIterator votca::xtp::AOShell::begin ( ) const

inline

Definition at line 187 of file aoshell.h.

CalcMinDecay()

void votca::xtp::AOShell::CalcMinDecay ( )

inline

Definition at line 115 of file aoshell.h.

end()

GaussianIterator votca::xtp::AOShell::end ( ) const

inline

Definition at line 188 of file aoshell.h.

EvalAOspace() [1/2]

AOShell::AOValues votca::xtp::AOShell::EvalAOspace

(

const Eigen::Vector3d &

grid_pos

)

const

Definition at line 91 of file aoshell.cc.

EvalAOspace() [2/2]

void votca::xtp::AOShell::EvalAOspace	(	const Eigen::Vector3d &	grid_pos,
		Eigen::Ref< Eigen::VectorXd >	values,
		AODerivativeBlock	derivatives ) const

Same as above, but ADDS the values and gradients into caller-provided storage (getNumFunc() rows), so batched grid code can fill one matrix for many points without allocating per shell and point.

Definition at line 97 of file aoshell.cc.

EvalAOspaceHessian()

AOShell::AOValuesHessian votca::xtp::AOShell::EvalAOspaceHessian

(

const Eigen::Vector3d &

grid_pos

)

const

Definition at line 310 of file aoshell.cc.

getAtomIndex()

Index votca::xtp::AOShell::getAtomIndex ( ) const

inline

Definition at line 108 of file aoshell.h.

getCartesianNumFunc()

Index votca::xtp::AOShell::getCartesianNumFunc ( ) const

inline

Definition at line 104 of file aoshell.h.

getCartesianOffset()

Index votca::xtp::AOShell::getCartesianOffset ( ) const

inline

Definition at line 107 of file aoshell.h.

getL()

L votca::xtp::AOShell::getL ( ) const

inline

Definition at line 102 of file aoshell.h.

getMinDecay()

double votca::xtp::AOShell::getMinDecay ( ) const

inline

Definition at line 122 of file aoshell.h.

getNumFunc()

Index votca::xtp::AOShell::getNumFunc ( ) const

inline

Definition at line 103 of file aoshell.h.

getOffset()

Index votca::xtp::AOShell::getOffset ( ) const

inline

Definition at line 106 of file aoshell.h.

getPos()

const Eigen::Vector3d & votca::xtp::AOShell::getPos ( ) const

inline

Definition at line 113 of file aoshell.h.

getSize()

Index votca::xtp::AOShell::getSize ( ) const

inline

Definition at line 109 of file aoshell.h.

getStartIndex()

Index votca::xtp::AOShell::getStartIndex ( ) const

inline

Definition at line 105 of file aoshell.h.

LibintShell()

libint2::Shell votca::xtp::AOShell::LibintShell

(

)

const

Definition at line 65 of file aoshell.cc.

normalizeContraction()

void votca::xtp::AOShell::normalizeContraction

(

)

Definition at line 81 of file aoshell.cc.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & out, const AOShell & shell )

friend

Definition at line 668 of file aoshell.cc.

Member Data Documentation

AOBasis

friend votca::xtp::AOShell::AOBasis

private

Definition at line 89 of file aoshell.h.

atomindex_

Index votca::xtp::AOShell::atomindex_

private

Definition at line 207 of file aoshell.h.

gaussians_

std::vector<AOGaussianPrimitive> votca::xtp::AOShell::gaussians_

private

Definition at line 210 of file aoshell.h.

l_

L votca::xtp::AOShell::l_

private

Definition at line 201 of file aoshell.h.

mindecay_

double votca::xtp::AOShell::mindecay_

private

Definition at line 204 of file aoshell.h.

pos_

Eigen::Vector3d votca::xtp::AOShell::pos_

private

Definition at line 206 of file aoshell.h.

startIndex_

Index votca::xtp::AOShell::startIndex_

private

Definition at line 205 of file aoshell.h.

---

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

• xtp/include/votca/xtp/aoshell.h
• xtp/src/libxtp/aoshell.cc