votca::xtp::ECPAOBasis Class Reference

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

#include <ecpaobasis.h>

Collaboration diagram for votca::xtp::ECPAOBasis:

Public Types
using	constECPAOShellIterator = std::vector< libecpint::ECP >::const_iterator
using	ECPAOShellIterator = std::vector< libecpint::ECP >::iterator

Public Member Functions
std::vector< std::string >	Fill (const ECPBasisSet &bs, QMMolecule &atoms)
constECPAOShellIterator	begin () const
constECPAOShellIterator	end () const
ECPAOShellIterator	begin ()
ECPAOShellIterator	end ()
Index	getMaxL () const
void	AddECPChargeToMolecule (QMMolecule &mol) const
const std::string &	Name () const
void	UpdatePotentialPositions (const QMMolecule &mol)
void	WriteToCpt (CheckpointWriter &w) const
void	ReadFromCpt (CheckpointReader &r)
void	add (const ECPAOBasis &other)

Private Member Functions
void	clear ()

Private Attributes
std::vector< Index >	ncore_perAtom_
std::vector< libecpint::ECP >	aopotentials_
std::string	name_ = ""

Friends
std::ostream &	operator<< (std::ostream &out, const ECPAOBasis &ecp)

Detailed Description

Container to hold ECPs for all atoms.

It is constructed from a vector of QMAtoms and an ECPBasisSet.

Definition at line 43 of file ecpaobasis.h.

Member Typedef Documentation

constECPAOShellIterator

using votca::xtp::ECPAOBasis::constECPAOShellIterator = std::vector<libecpint::ECP>::const_iterator

Definition at line 48 of file ecpaobasis.h.

ECPAOShellIterator

using votca::xtp::ECPAOBasis::ECPAOShellIterator = std::vector<libecpint::ECP>::iterator

Definition at line 52 of file ecpaobasis.h.

Member Function Documentation

add()

void votca::xtp::ECPAOBasis::add

(

const ECPAOBasis &

other

)

Definition at line 58 of file ecpaobasis.cc.

AddECPChargeToMolecule()

void votca::xtp::ECPAOBasis::AddECPChargeToMolecule

(

QMMolecule &

mol

)

const

Definition at line 39 of file ecpaobasis.cc.

begin() [1/2]

ECPAOShellIterator votca::xtp::ECPAOBasis::begin ( )

inline

Definition at line 53 of file ecpaobasis.h.

begin() [2/2]

constECPAOShellIterator votca::xtp::ECPAOBasis::begin ( ) const

inline

Definition at line 49 of file ecpaobasis.h.

clear()

void votca::xtp::ECPAOBasis::clear ( )

private

Definition at line 45 of file ecpaobasis.cc.

end() [1/2]

ECPAOShellIterator votca::xtp::ECPAOBasis::end ( )

inline

Definition at line 54 of file ecpaobasis.h.

end() [2/2]

constECPAOShellIterator votca::xtp::ECPAOBasis::end ( ) const

inline

Definition at line 50 of file ecpaobasis.h.

Fill()

std::vector< std::string > votca::xtp::ECPAOBasis::Fill	(	const ECPBasisSet &	bs,
		QMMolecule &	atoms
	)

Definition at line 69 of file ecpaobasis.cc.

getMaxL()

Index votca::xtp::ECPAOBasis::getMaxL

(

)

const

Definition at line 31 of file ecpaobasis.cc.

Name()

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

inline

Definition at line 59 of file ecpaobasis.h.

ReadFromCpt()

void votca::xtp::ECPAOBasis::ReadFromCpt

(

CheckpointReader &

r

)

Definition at line 174 of file ecpaobasis.cc.

UpdatePotentialPositions()

void votca::xtp::ECPAOBasis::UpdatePotentialPositions

(

const QMMolecule &

mol

)

Definition at line 51 of file ecpaobasis.cc.

WriteToCpt()

void votca::xtp::ECPAOBasis::WriteToCpt

(

CheckpointWriter &

w

)

const

Definition at line 143 of file ecpaobasis.cc.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream &  out, const ECPAOBasis &  ecp  )

friend

Definition at line 208 of file ecpaobasis.cc.

Member Data Documentation

aopotentials_

std::vector<libecpint::ECP> votca::xtp::ECPAOBasis::aopotentials_

private

Definition at line 76 of file ecpaobasis.h.

name_

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

private

Definition at line 78 of file ecpaobasis.h.

ncore_perAtom_

std::vector<Index> votca::xtp::ECPAOBasis::ncore_perAtom_

private

Definition at line 74 of file ecpaobasis.h.

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

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