SymmetryBuilder Class Reference

Builds the symmetry class. More...

Collaboration diagram for SymmetryBuilder:

Public Member Functions
	SymmetryBuilder ()
	Constructor. More...
	~SymmetryBuilder ()
SymmetryGroup *	getSymmetryGroup ()
void	put (xmlNodePtr q)

Private Member Functions
void	buildI (SymmetryGroup &I, std::vector< double > ctable, int cls)
void	buildC2Vx (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildC2Vy (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildC2Vz (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildD2Hx (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildD2Hy (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildD2Hz (SymmetryGroup &C2, std::vector< double > ctable, int cls)
void	buildD2H ()
void	buildC2V ()
void	buildByHand (xmlNodePtr q)

Private Attributes
SymmetryGroup	symgrp
std::string	symname

Detailed Description

Builds the symmetry class.

Definition at line 85 of file SymmetryOperations.h.

Constructor & Destructor Documentation

SymmetryBuilder()

SymmetryBuilder ( )

inline

Constructor.

Definition at line 90 of file SymmetryOperations.h.

{}

~SymmetryBuilder()

~SymmetryBuilder ( )

inline

Definition at line 92 of file SymmetryOperations.h.

{};

Member Function Documentation

buildByHand()

void buildByHand ( xmlNodePtr  q )

inlineprivate

Definition at line 294 of file SymmetryOperations.h.

References OhmmsAttributeSet::add(), SymmetryGroup::addOperator(), APP_ABORT, qmcplusplus::app_log(), OhmmsAttributeSet::put(), SymmetryGroup::putClassCharacterTable(), putContent(), and SymmetryBuilder::symgrp.

Referenced by SymmetryBuilder::put().

  {
    int nClasses(0);
    int nSymmetries(0);
    xmlNodePtr kids = q->children;
    xmlNodePtr symclssptr(NULL);
    while (kids != NULL)
    {
      std::string cname((const char*)(kids->name));
      if (cname == "symmetryclass")
      {
        symclssptr = kids;
        OhmmsAttributeSet aAttrib;
        aAttrib.add(nClasses, "classes");
        aAttrib.add(nSymmetries, "operators");
        aAttrib.add(nSymmetries, "symmetries");
        aAttrib.put(kids);
      }
      kids = kids->next;
    }
    std::vector<std::vector<double>> CT;
    std::vector<std::vector<double>> OPS;
    std::vector<int> clCT;
    kids = symclssptr->children;
    while (kids != NULL)
    {
      std::string cname((const char*)(kids->name));
      if (cname == "charactertable")
      {
        xmlNodePtr kids2 = kids->children;
        while (kids2 != NULL)
        {
          std::string cname2((const char*)(kids2->name));
          if (cname2 == "class")
          {
            std::string clss;
            OhmmsAttributeSet oAttrib;
            oAttrib.add(clss, "name");
            oAttrib.put(kids2);
            std::vector<double> c;
            putContent(c, kids2);
            CT.push_back(c);
          }
          kids2 = kids2->next;
        }
      }
      kids = kids->next;
    }
    kids = symclssptr->children;
    while (kids != NULL)
    {
      std::string cname((const char*)(kids->name));
      if (cname == "symmetries")
      {
        xmlNodePtr kids2 = kids->children;
        while (kids2 != NULL)
        {
          std::string cname2((const char*)(kids2->name));
          if (cname2 == "operator")
          {
            int clss(-1);
            OhmmsAttributeSet oAttrib;
            oAttrib.add(clss, "class");
            oAttrib.put(kids2);
            if (clss == -1)
            {
              app_log() << "  Must label class of operators" << std::endl;
              APP_ABORT("SymmetryClass::put");
            }
            clCT.push_back(clss);
            std::vector<double> c;
            putContent(c, kids2);
            OPS.push_back(c);
          }
          kids2 = kids2->next;
        }
      }
      kids = kids->next;
    }
    //make operator matrices, associate them with the class and add them to the symmetry group.
    for (int i = 0; i < OPS.size(); i++)
    {
      Matrix<double> op(3, 3);
      for (int j = 0; j < 3; j++)
        for (int k = 0; k < 3; k++)
          op(j, k) = OPS[i][j * 3 + k];
      symgrp.addOperator(op, CT[clCT[i] - 1], clCT[i]);
    }
    symgrp.putClassCharacterTable(CT);
    //       for(int j=0; j<CT.size();j++) for(int k=0; k<CT[0].size();k++) app_log()<<CT[j][k]<<" ";
  }

buildC2V()

void buildC2V ( )

inlineprivate

Definition at line 267 of file SymmetryOperations.h.

References SymmetryBuilder::buildC2Vx(), SymmetryBuilder::buildC2Vy(), SymmetryBuilder::buildC2Vz(), SymmetryBuilder::buildI(), SymmetryGroup::putClassCharacterTable(), and SymmetryBuilder::symgrp.

Referenced by SymmetryBuilder::put().

  {
    //Character table
    std::vector<std::vector<double>> CT(4, std::vector<double>(4, 0));
    CT[0][0] = 1;
    CT[0][1] = 1;
    CT[0][2] = 1;
    CT[0][3] = 1;
    CT[1][0] = 1;
    CT[1][1] = 1;
    CT[1][2] = -1;
    CT[1][3] = -1;
    CT[2][0] = 1;
    CT[2][1] = -1;
    CT[2][2] = 1;
    CT[2][3] = -1;
    CT[3][0] = 1;
    CT[3][1] = -1;
    CT[3][2] = -1;
    CT[3][3] = 1;
    buildI(symgrp, CT[0], 0);
    buildC2Vx(symgrp, CT[1], 1);
    buildC2Vy(symgrp, CT[2], 2);
    buildC2Vz(symgrp, CT[3], 3);
    symgrp.putClassCharacterTable(CT);
  };

buildC2Vx()

void buildC2Vx ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 136 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildC2V().

  {
    Matrix<double> matrix_c2x(3, 3);
    matrix_c2x[0][0] = -1;
    matrix_c2x[1][1] = 1;
    matrix_c2x[2][2] = -1;
    C2.addOperator(matrix_c2x, ctable, cls);
  };

buildC2Vy()

void buildC2Vy ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 144 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildC2V().

  {
    Matrix<double> matrix_c2y(3, 3);
    matrix_c2y[0][2] = 1;
    matrix_c2y[1][1] = 1;
    matrix_c2y[2][0] = 1;
    C2.addOperator(matrix_c2y, ctable, cls);
  };

buildC2Vz()

void buildC2Vz ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 152 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildC2V().

  {
    Matrix<double> matrix_c2z(3, 3);
    matrix_c2z[0][2] = -1;
    matrix_c2z[1][1] = 1;
    matrix_c2z[2][0] = -1;
    C2.addOperator(matrix_c2z, ctable, cls);
  };

buildD2H()

void buildD2H ( )

inlineprivate

Definition at line 240 of file SymmetryOperations.h.

References SymmetryBuilder::buildD2Hx(), SymmetryBuilder::buildD2Hy(), SymmetryBuilder::buildD2Hz(), SymmetryBuilder::buildI(), SymmetryGroup::putClassCharacterTable(), and SymmetryBuilder::symgrp.

Referenced by SymmetryBuilder::put().

  {
    //Character table
    std::vector<std::vector<double>> CT(4, std::vector<double>(4, 0));
    CT[0][0] = 1;
    CT[0][1] = 1;
    CT[0][2] = 1;
    CT[0][3] = 1;
    CT[1][0] = 1;
    CT[1][1] = 1;
    CT[1][2] = -1;
    CT[1][3] = -1;
    CT[2][0] = 1;
    CT[2][1] = -1;
    CT[2][2] = 1;
    CT[2][3] = -1;
    CT[3][0] = 1;
    CT[3][1] = -1;
    CT[3][2] = -1;
    CT[3][3] = 1;
    buildI(symgrp, CT[0], 0);
    buildD2Hx(symgrp, CT[1], 1);
    buildD2Hy(symgrp, CT[2], 2);
    buildD2Hz(symgrp, CT[3], 3);
    symgrp.putClassCharacterTable(CT);
  };

buildD2Hx()

void buildD2Hx ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 161 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildD2H().

  {
    Matrix<double> matrix_c2x(3, 3);
    matrix_c2x[0][0] = 1;
    matrix_c2x[1][1] = -1;
    matrix_c2x[2][2] = -1;
    C2.addOperator(matrix_c2x, ctable, cls);
  };

buildD2Hy()

void buildD2Hy ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 169 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildD2H().

  {
    Matrix<double> matrix_c2y(3, 3);
    matrix_c2y[0][0] = -1;
    matrix_c2y[1][1] = 1;
    matrix_c2y[2][2] = -1;
    C2.addOperator(matrix_c2y, ctable, cls);
  };

buildD2Hz()

void buildD2Hz ( SymmetryGroup &  C2, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 177 of file SymmetryOperations.h.

References SymmetryGroup::addOperator().

Referenced by SymmetryBuilder::buildD2H().

  {
    Matrix<double> matrix_c2z(3, 3);
    matrix_c2z[0][0] = -1;
    matrix_c2z[1][1] = -1;
    matrix_c2z[2][2] = 1;
    C2.addOperator(matrix_c2z, ctable, cls);
  };

buildI()

void buildI ( SymmetryGroup &  I, std::vector< double >  ctable, int  cls  )

inlineprivate

Definition at line 128 of file SymmetryOperations.h.

References I.

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

  {
    Matrix<double> matrix_i(3, 3);
    for (int i = 0; i < 3; i++)
      matrix_i[i][i] = 1.0;
    I.addOperator(matrix_i, ctable, cls);
  };

getSymmetryGroup()

SymmetryGroup* getSymmetryGroup ( )

inline

Definition at line 94 of file SymmetryOperations.h.

References SymmetryBuilder::symgrp.

{ return &symgrp; }

put()

void put ( xmlNodePtr  q )

inline

Definition at line 96 of file SymmetryOperations.h.

References ParameterSet::add(), SymmetryBuilder::buildByHand(), SymmetryBuilder::buildC2V(), SymmetryBuilder::buildD2H(), ParameterSet::put(), and SymmetryBuilder::symname.

  {
    symname         = "";
    xmlNodePtr kids = q->children;
    while (kids != NULL)
    {
      std::string cname((const char*)(kids->name));
      if (cname == "symmetryclass")
      {
        ParameterSet aAttrib;
        aAttrib.add(symname, "name");
        aAttrib.put(kids);
      }
      kids = kids->next;
    }
    if (symname == "D2H")
      buildD2H();
    else if (symname == "C2V")
      buildC2V();
    else
    {
      buildByHand(q);
      //         app_log()<<"Symmetry Class "<< symname <<" not yet implemented"<< std::endl;
      //         APP_ABORT("SymmetryClass::put");
    }
  }

Member Data Documentation

symgrp

SymmetryGroup symgrp

private

Definition at line 125 of file SymmetryOperations.h.

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

symname

std::string symname

private

Definition at line 126 of file SymmetryOperations.h.

Referenced by SymmetryBuilder::put().

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

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