LatticeAnalyzer< T, 2 > Struct Template Reference

specialization for 2D lattice More...

Collaboration diagram for LatticeAnalyzer< T, 2 >:

Public Types
using	SingleParticlePos = TinyVector< T, 2 >
using	Tensor_t = Tensor< T, 2 >

Public Member Functions
int	operator() (const TinyVector< int, 2 > &box)
	return supercell enum More...
bool	isDiagonalOnly (const Tensor< T, 2 > &R) const
SingleParticlePos	calcSolidAngles (const TinyVector< SingleParticlePos, 2 > &Rv, const SingleParticlePos &OneOverLength)
T	calcWignerSeitzRadius (TinyVector< SingleParticlePos, 2 > &a)
T	calcSimulationCellRadius (TinyVector< SingleParticlePos, 2 > &a)

Detailed Description

template<typename T>
struct qmcplusplus::LatticeAnalyzer< T, 2 >

specialization for 2D lattice

Definition at line 144 of file LatticeAnalyzer.h.

Member Typedef Documentation

SingleParticlePos

using SingleParticlePos = TinyVector<T, 2>

Definition at line 146 of file LatticeAnalyzer.h.

Tensor_t

using Tensor_t = Tensor<T, 2>

Definition at line 147 of file LatticeAnalyzer.h.

Member Function Documentation

calcSimulationCellRadius()

T calcSimulationCellRadius ( TinyVector< SingleParticlePos, 2 > &  a )

inline

Definition at line 181 of file LatticeAnalyzer.h.

References qmcplusplus::acos(), qmcplusplus::dot(), omptarget::min(), qmcplusplus::sin(), and qmcplusplus::sqrt().

  {
    T a0mag  = std::sqrt(dot(a[0], a[0]));
    T a1mag  = std::sqrt(dot(a[1], a[1]));
    T theta1 = std::acos(dot(a[0], a[1]) / (a0mag * a1mag));
    T theta2 = M_PI - theta1;
    T theta  = std::min(theta1, theta2);
    T dist   = std::min(a0mag, a1mag);
    return 0.5 * std::sin(theta) * dist;
    // return calcWignerSeitzRadius(a);
  }

calcSolidAngles()

SingleParticlePos calcSolidAngles ( const TinyVector< SingleParticlePos, 2 > &  Rv, const SingleParticlePos &  OneOverLength  )

inline

Definition at line 164 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]), 0.0);
  }

calcWignerSeitzRadius()

T calcWignerSeitzRadius ( TinyVector< SingleParticlePos, 2 > &  a )

inline

Definition at line 171 of file LatticeAnalyzer.h.

References qmcplusplus::dot(), omptarget::min(), and qmcplusplus::sqrt().

  {
    T rMin;
    T dotP               = dot(a[0], a[1]);
    SingleParticlePos L0 = a[0] - dotP * a[1];
    SingleParticlePos L1 = a[1] - dotP * a[0];
    rMin                 = 0.5 * std::min(std::sqrt(dot(L0, L0)), std::sqrt(dot(L1, L1)));
    return rMin;
  }

isDiagonalOnly()

bool isDiagonalOnly ( const Tensor< T, 2 > &  R ) const

inline

Definition at line 158 of file LatticeAnalyzer.h.

References qmcplusplus::abs().

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

operator()()

int operator() ( const TinyVector< int, 2 > &  box )

inline

return supercell enum

Parameters

[in]

box[2]

if box[i]==1, PBC

Returns

SUPERCELL_OPEN or SUPERCELL_BULK

Definition at line 153 of file LatticeAnalyzer.h.

References qmcplusplus::SUPERCELL_BULK, and qmcplusplus::SUPERCELL_OPEN.

  {
    return (box[0] + 2 * box[1]) ? SUPERCELL_BULK : SUPERCELL_OPEN;
  }

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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