votca::xtp::AOBasis Class Reference

Container to hold Basisfunctions for all atoms. More...

#include <aobasis.h>

Collaboration diagram for votca::xtp::AOBasis:

Public Types
using	AOShellIterator = std::vector< AOShell >::const_iterator

Public Member Functions
void	Fill (const BasisSet &bs, const QMMolecule &atoms)
Index	AOBasisSize () const
AOShellIterator	begin () const
AOShellIterator	end () const
const AOShell &	getShell (Index idx) const
const std::vector< const AOShell * >	getShellsofAtom (Index AtomId) const
Index	getNumofShells () const
Index	getNumberOfPrimitives () const
Index	getMaxNprim () const
Index	getMaxL () const
std::vector< Index >	getMapToBasisFunctions () const
const std::vector< Index > &	getFuncPerAtom () const
std::vector< libint2::Shell >	GenerateLibintBasis () const
std::vector< std::vector< Index > >	ComputeShellPairs (double threshold=1e-20) const
AOShell &	addShell (const Shell &shell, const QMAtom &atom, Index startIndex)
const std::string &	Name () const
void	UpdateShellPositions (const QMMolecule &mol)
void	WriteToCpt (CheckpointWriter &w) const
void	ReadFromCpt (CheckpointReader &r)
void	add (const AOBasis &other)
void	clear ()

Public Attributes
std::string	name_ = ""

Private Member Functions
void	FillFuncperAtom ()

Private Attributes
std::vector< AOShell >	aoshells_
std::vector< Index >	FuncperAtom_
Index	AOBasisSize_

Friends
std::ostream &	operator<< (std::ostream &out, const AOBasis &aobasis)

Detailed Description

Container to hold Basisfunctions for all atoms.

It is constructed from a QMMolecule and a BasisSet.

Definition at line 42 of file aobasis.h.

Member Typedef Documentation

AOShellIterator

using votca::xtp::AOBasis::AOShellIterator = std::vector<AOShell>::const_iterator

Definition at line 48 of file aobasis.h.

Member Function Documentation

add()

void votca::xtp::AOBasis::add

(

const AOBasis &

other

)

Definition at line 73 of file aobasis.cc.

addShell()

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

Definition at line 57 of file aobasis.cc.

AOBasisSize()

Index votca::xtp::AOBasis::AOBasisSize ( ) const

inline

Definition at line 46 of file aobasis.h.

begin()

AOShellIterator votca::xtp::AOBasis::begin ( ) const

inline

Definition at line 49 of file aobasis.h.

clear()

void votca::xtp::AOBasis::clear

(

)

Definition at line 134 of file aobasis.cc.

ComputeShellPairs()

std::vector< std::vector< Index > > votca::xtp::AOBasis::ComputeShellPairs

(

double

threshold = 1e-20

)

const

Definition at line 36 of file libint2_calls.cc.

end()

AOShellIterator votca::xtp::AOBasis::end ( ) const

inline

Definition at line 50 of file aobasis.h.

Fill()

void votca::xtp::AOBasis::Fill	(	const BasisSet &	bs,
		const QMMolecule &	atoms
	)

Definition at line 85 of file aobasis.cc.

FillFuncperAtom()

void votca::xtp::AOBasis::FillFuncperAtom ( )

private

Definition at line 107 of file aobasis.cc.

GenerateLibintBasis()

std::vector< libint2::Shell > votca::xtp::AOBasis::GenerateLibintBasis

(

)

const

Definition at line 119 of file aobasis.cc.

getFuncPerAtom()

const std::vector< Index > & votca::xtp::AOBasis::getFuncPerAtom ( ) const

inline

Definition at line 72 of file aobasis.h.

getMapToBasisFunctions()

std::vector< Index > votca::xtp::AOBasis::getMapToBasisFunctions

(

)

const

Definition at line 45 of file aobasis.cc.

getMaxL()

Index votca::xtp::AOBasis::getMaxL

(

)

const

Definition at line 29 of file aobasis.cc.

getMaxNprim()

Index votca::xtp::AOBasis::getMaxNprim

(

)

const

Definition at line 37 of file aobasis.cc.

getNumberOfPrimitives()

Index votca::xtp::AOBasis::getNumberOfPrimitives ( ) const

inline

Definition at line 58 of file aobasis.h.

getNumofShells()

Index votca::xtp::AOBasis::getNumofShells ( ) const

inline

Definition at line 56 of file aobasis.h.

getShell()

const AOShell & votca::xtp::AOBasis::getShell ( Index  idx ) const

inline

Definition at line 52 of file aobasis.h.

getShellsofAtom()

const std::vector< const AOShell * > votca::xtp::AOBasis::getShellsofAtom

(

Index

AtomId

)

const

Definition at line 63 of file aobasis.cc.

Name()

const std::string & votca::xtp::AOBasis::Name ( ) const

inline

Definition at line 81 of file aobasis.h.

ReadFromCpt()

void votca::xtp::AOBasis::ReadFromCpt

(

CheckpointReader &

r

)

Definition at line 163 of file aobasis.cc.

UpdateShellPositions()

void votca::xtp::AOBasis::UpdateShellPositions

(

const QMMolecule &

mol

)

Definition at line 128 of file aobasis.cc.

WriteToCpt()

void votca::xtp::AOBasis::WriteToCpt

(

CheckpointWriter &

w

)

const

Definition at line 141 of file aobasis.cc.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  out, const AOBasis &  aobasis  )

friend

Definition at line 189 of file aobasis.cc.

Member Data Documentation

AOBasisSize_

Index votca::xtp::AOBasis::AOBasisSize_

private

Definition at line 103 of file aobasis.h.

aoshells_

std::vector<AOShell> votca::xtp::AOBasis::aoshells_

private

Definition at line 99 of file aobasis.h.

FuncperAtom_

std::vector<Index> votca::xtp::AOBasis::FuncperAtom_

private

Definition at line 101 of file aobasis.h.

name_

std::string votca::xtp::AOBasis::name_ = ""

Definition at line 92 of file aobasis.h.

---

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

• xtp/include/votca/xtp/aobasis.h
• xtp/src/libxtp/aobasis.cc
• xtp/src/libxtp/libint2_calls.cc