LatticeAnalyzer< T, 3 > Struct Template Reference

specialization for 3D lattice More...

Collaboration diagram for LatticeAnalyzer< T, 3 >:

Public Types
using	SingleParticlePos = TinyVector< T, 3 >
using	Tensor_t = Tensor< T, 3 >

Public Member Functions
int	operator() (const TinyVector< int, 3 > &box)
bool	isDiagonalOnly (const Tensor_t &R) const
SingleParticlePos	calcSolidAngles (const TinyVector< SingleParticlePos, 3 > &Rv, const SingleParticlePos &OneOverLength)
T	calcWignerSeitzRadius (TinyVector< SingleParticlePos, 3 > &a)
T	calcSimulationCellRadius (TinyVector< SingleParticlePos, 3 > &a)

Public Attributes
int	mySC
	SuperCell type. More...

Detailed Description

template<typename T>
struct qmcplusplus::LatticeAnalyzer< T, 3 >

specialization for 3D lattice

Definition at line 49 of file LatticeAnalyzer.h.

Member Typedef Documentation

SingleParticlePos

using SingleParticlePos = TinyVector<T, 3>

Definition at line 51 of file LatticeAnalyzer.h.

Tensor_t

using Tensor_t = Tensor<T, 3>

Definition at line 52 of file LatticeAnalyzer.h.

Member Function Documentation

calcSimulationCellRadius()

T calcSimulationCellRadius ( TinyVector< SingleParticlePos, 3 > &  a )

inline

Definition at line 105 of file LatticeAnalyzer.h.

References qmcplusplus::Units::distance::A, qmcplusplus::abs(), B(), qmcplusplus::Units::charge::C, qmcplusplus::cross(), qmcplusplus::dot(), omptarget::min(), and qmcplusplus::sqrt().

  {
    T scr = 0.5 * std::numeric_limits<T>::max();
    //if(mySC == SUPERCELL_BULK)
    //{
    for (int i = 0; i < 3; ++i)
    {
      SingleParticlePos A   = a[i];
      SingleParticlePos B   = a[(i + 1) % 3];
      SingleParticlePos C   = a[(i + 2) % 3];
      SingleParticlePos BxC = cross(B, C);
      T dist                = 0.5 * std::abs(dot(A, BxC)) / std::sqrt(dot(BxC, BxC));
      scr                   = std::min(scr, dist);
    }
    //}
    //else if(mySC == SUPERCELL_SLAB)
    //{
    //  T a0mag  = std::sqrt(dot(a[0],a[0]));
    //  T a1mag  = std::sqrt(dot(a[1],a[1]));
    //  scr=0.5*std::min(a0mag,a1mag);
    //  //T dist = 0.5*std::abs(dot(A,BxC))/std::sqrt(dot(BxC,BxC));
    //  //T theta1 = dot (a[0], a[1])/(a0mag*a1mag);
    //  //T theta2 = M_PI - theta1;
    //  //T theta  = std::min (theta1, theta2);
    //  //T dist   = std::min (a0mag, a1mag);
    //  //scr=0.5*std::sin(theta)*dist;
    //  std::cout << " calcSimulationCellRadius for Slab" << std::endl;
    //}
    //else if(mySC == SUPERCELL_WIRE)
    //{
    //  scr=0.5*std::sqrt(dot(a[0],a[0]));
    //}
    return scr;
  }

calcSolidAngles()

SingleParticlePos calcSolidAngles ( const TinyVector< SingleParticlePos, 3 > &  Rv, const SingleParticlePos &  OneOverLength  )

inline

Definition at line 65 of file LatticeAnalyzer.h.

References qmcplusplus::acos(), and qmcplusplus::dot().

  {
    const T rad_to_deg = 180.0 / M_PI;
    return SingleParticlePos(rad_to_deg * std::acos(dot(Rv[0], Rv[1]) * OneOverLength[0] * OneOverLength[1]),
                             rad_to_deg * std::acos(dot(Rv[1], Rv[2]) * OneOverLength[1] * OneOverLength[2]),
                             rad_to_deg * std::acos(dot(Rv[2], Rv[0]) * OneOverLength[2] * OneOverLength[0]));
  }

calcWignerSeitzRadius()

T calcWignerSeitzRadius ( TinyVector< SingleParticlePos, 3 > &  a )

inline

Definition at line 74 of file LatticeAnalyzer.h.

References qmcplusplus::dot(), omptarget::min(), qmcplusplus::SOA_OFFSET, qmcplusplus::sqrt(), qmcplusplus::SUPERCELL_BULK, qmcplusplus::SUPERCELL_SLAB, and qmcplusplus::SUPERCELL_WIRE.

  {
    T rMin = 0.5 * std::numeric_limits<T>::max();
    if (mySC == SUPERCELL_BULK || mySC == SUPERCELL_BULK + SOA_OFFSET) //bulk type
    {
      for (int i = -1; i <= 1; i++)
        for (int j = -1; j <= 1; j++)
          for (int k = -1; k <= 1; k++)
            if (i || j || k)
            {
              SingleParticlePos L = (static_cast<T>(i) * a[0] + static_cast<T>(j) * a[1] + static_cast<T>(k) * a[2]);
              rMin                = std::min(rMin, dot(L, L));
            }
    }
    else if (mySC == SUPERCELL_SLAB || mySC == SUPERCELL_SLAB + SOA_OFFSET) //slab type
    {
      for (int i = -1; i <= 1; i++)
        for (int j = -1; j <= 1; j++)
          if (i || j)
          {
            SingleParticlePos L = (static_cast<T>(i) * a[0] + static_cast<T>(j) * a[1]);
            rMin                = std::min(rMin, dot(L, L));
          }
    }
    else if (mySC == SUPERCELL_WIRE || mySC == SUPERCELL_WIRE + SOA_OFFSET) //wire
    {
      rMin = dot(a[0], a[0]);
    }
    return 0.5 * std::sqrt(rMin);
  }

isDiagonalOnly()

bool isDiagonalOnly ( const Tensor_t &  R ) const

inline

Definition at line 58 of file LatticeAnalyzer.h.

References qmcplusplus::abs().

  {
    T offdiag = std::abs(R(0, 1)) + std::abs(R(0, 2)) + std::abs(R(1, 0)) + std::abs(R(1, 2)) + std::abs(R(2, 0)) +
        std::abs(R(2, 1));
    return (offdiag < std::numeric_limits<T>::epsilon());
  }

operator()()

int operator() ( const TinyVector< int, 3 > &  box )

inline

Definition at line 56 of file LatticeAnalyzer.h.

{ return mySC = box[0] + 2 * (box[1] + box[2] * 2); }

Member Data Documentation

mySC

int mySC

SuperCell type.

Definition at line 54 of file LatticeAnalyzer.h.

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/Lattice/LatticeAnalyzer.h