SymmetryGroup Struct Reference

Collaboration diagram for SymmetryGroup:

Public Member Functions
	SymmetryGroup (std::string nm="invalid")
	~SymmetryGroup ()
void	addOperator (Matrix< double > op, std::vector< double > characterlist, int cls)
void	putClassCharacterTable (std::vector< std::vector< double >> cct)
double	getsymmetryCharacter (int symmetryOperation, int irrep)
double	getclassCharacter (int clss, int irrep)
int	getClass (int symmetryOperation)
int	getSymmetriesSize ()
int	getClassesSize ()
void	TransformSinglePosition (ParticleSet::ParticlePos &oldPos, int symNumber, int el=0)
void	TransformAllPositions (ParticleSet::ParticlePos &oldPos, int symNumber)

Private Attributes
std::vector< Matrix< double > >	SymOps
std::vector< std::vector< double > >	Characters
std::vector< std::vector< double > >	CharacterTableByClass
std::vector< int >	Classes
std::string	name
int	nClasses
int	nSymmetries

Detailed Description

Definition at line 21 of file SymmetryOperations.h.

Constructor & Destructor Documentation

SymmetryGroup()

SymmetryGroup ( std::string  nm = "invalid" )

inline

Definition at line 24 of file SymmetryOperations.h.

: name(nm), nClasses(0), nSymmetries(0) {}

~SymmetryGroup()

~SymmetryGroup ( )

inline

Definition at line 26 of file SymmetryOperations.h.

{}

Member Function Documentation

addOperator()

void addOperator ( Matrix< double >  op, std::vector< double >  characterlist, int  cls  )

inline

Definition at line 28 of file SymmetryOperations.h.

References APP_ABORT, qmcplusplus::app_log(), SymmetryGroup::Characters, SymmetryGroup::Classes, SymmetryGroup::nClasses, SymmetryGroup::nSymmetries, and SymmetryGroup::SymOps.

Referenced by SymmetryBuilder::buildByHand(), SymmetryBuilder::buildC2Vx(), SymmetryBuilder::buildC2Vy(), SymmetryBuilder::buildC2Vz(), SymmetryBuilder::buildD2Hx(), SymmetryBuilder::buildD2Hy(), and SymmetryBuilder::buildD2Hz().

  {
    SymOps.push_back(op);
    nSymmetries++;
    Characters.push_back(characterlist);
    Classes.push_back(cls);
    nClasses = std::max(nClasses, cls);
    if (nClasses > characterlist.size())
    {
      app_log() << " Character table size or class number is wrong." << std::endl;
      APP_ABORT("SymmetryGroup::addOperator");
    }
  }

getClass()

int getClass ( int  symmetryOperation )

inline

Definition at line 48 of file SymmetryOperations.h.

References SymmetryGroup::Classes.

{ return Classes[symmetryOperation]; }

getclassCharacter()

double getclassCharacter ( int  clss, int  irrep  )

inline

Definition at line 46 of file SymmetryOperations.h.

References SymmetryGroup::CharacterTableByClass.

{ return CharacterTableByClass[clss][irrep]; }

getClassesSize()

int getClassesSize ( )

inline

Definition at line 51 of file SymmetryOperations.h.

References SymmetryGroup::nClasses.

{ return nClasses; }

getSymmetriesSize()

int getSymmetriesSize ( )

inline

Definition at line 50 of file SymmetryOperations.h.

References SymmetryGroup::nSymmetries.

{ return nSymmetries; }

getsymmetryCharacter()

double getsymmetryCharacter ( int  symmetryOperation, int  irrep  )

inline

Definition at line 44 of file SymmetryOperations.h.

References SymmetryGroup::Characters.

{ return Characters[symmetryOperation][irrep]; }

putClassCharacterTable()

void putClassCharacterTable ( std::vector< std::vector< double >>  cct )

inline

Definition at line 42 of file SymmetryOperations.h.

References SymmetryGroup::CharacterTableByClass.

Referenced by SymmetryBuilder::buildByHand(), SymmetryBuilder::buildC2V(), and SymmetryBuilder::buildD2H().

{ CharacterTableByClass = cct; }

TransformAllPositions()

void TransformAllPositions ( ParticleSet::ParticlePos &  oldPos, int  symNumber  )

inline

Definition at line 62 of file SymmetryOperations.h.

References Vector< T, Alloc >::size(), and SymmetryGroup::SymOps.

  {
    ParticleSet::ParticlePos rv(oldPos.size());
    for (int k = 0; k < oldPos.size(); k++)
      for (int i = 0; i < 3; i++)
        for (int j = 0; j < 3; j++)
          rv[k][i] += SymOps[symNumber][i][j] * oldPos[k][j];
    oldPos = rv;
  }

TransformSinglePosition()

void TransformSinglePosition ( ParticleSet::ParticlePos &  oldPos, int  symNumber, int  el = 0  )

inline

Definition at line 53 of file SymmetryOperations.h.

References SymmetryGroup::SymOps.

  {
    ParticleSet::ParticlePos rv(1);
    for (int i = 0; i < 3; i++)
      for (int j = 0; j < 3; j++)
        rv[0][i] += SymOps[symNumber][i][j] * oldPos[el][j];
    oldPos[el] = rv[0];
  }

Member Data Documentation

Characters

std::vector<std::vector<double> > Characters

private

Definition at line 74 of file SymmetryOperations.h.

Referenced by SymmetryGroup::addOperator(), and SymmetryGroup::getsymmetryCharacter().

CharacterTableByClass

std::vector<std::vector<double> > CharacterTableByClass

private

Definition at line 75 of file SymmetryOperations.h.

Referenced by SymmetryGroup::getclassCharacter(), and SymmetryGroup::putClassCharacterTable().

Classes

std::vector<int> Classes

private

Definition at line 76 of file SymmetryOperations.h.

Referenced by SymmetryGroup::addOperator(), and SymmetryGroup::getClass().

name

std::string name

private

Definition at line 77 of file SymmetryOperations.h.

nClasses

int nClasses

private

Definition at line 78 of file SymmetryOperations.h.

Referenced by SymmetryGroup::addOperator(), and SymmetryGroup::getClassesSize().

nSymmetries

int nSymmetries

private

Definition at line 79 of file SymmetryOperations.h.

Referenced by SymmetryGroup::addOperator(), and SymmetryGroup::getSymmetriesSize().

SymOps

std::vector<Matrix<double> > SymOps

private

Definition at line 73 of file SymmetryOperations.h.

Referenced by SymmetryGroup::addOperator(), SymmetryGroup::TransformAllPositions(), and SymmetryGroup::TransformSinglePosition().

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The documentation for this struct was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Numerics/SymmetryOperations.h