DTD_BConds< T, 3, PPPG > Struct Template Reference

specialization for a periodic 3D general cell More...

Collaboration diagram for DTD_BConds< T, 3, PPPG >:

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
T	apply_bc (TinyVector< T, 3 > &displ) const
	apply BC to a displacement vector a and return the minimum-image distance More...
void	apply_bc (std::vector< TinyVector< T, 3 >> &dr, std::vector< T > &r, std::vector< T > &rinv) const
void	apply_bc (std::vector< TinyVector< T, 3 >> &dr, std::vector< T > &r) const
void	evaluate_rsquared (TinyVector< T, 3 > *restrict dr, T *restrict rr, int n)

Public Attributes
T	g00
T	g10
T	g20
T	g01
T	g11
T	g21
T	g02
T	g12
T	g22
TinyVector< TinyVector< T, 3 >, 3 >	rb
std::vector< TinyVector< T, 3 > >	corners

Detailed Description

template<class T>
struct qmcplusplus::DTD_BConds< T, 3, PPPG >

specialization for a periodic 3D general cell

Wigner-Seitz cell radius > simulation cell radius Need to check image cells

Definition at line 160 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

DTD_BConds ( const CrystalLattice< T, 3 > &  lat )

inline

Definition at line 166 of file ParticleBConds3D.h.

References CrystalLattice< T, D >::a(), qmcplusplus::find_reduced_basis(), and qmcplusplus::inverse().

  {
    rb[0] = lat.a(0);
    rb[1] = lat.a(1);
    rb[2] = lat.a(2);
    find_reduced_basis(rb);
    Tensor<T, 3> rbt;
    for (int i = 0; i < 3; ++i)
      for (int j = 0; j < 3; ++j)
        rbt(i, j) = rb[i][j];
    Tensor<T, 3> g = inverse(rbt);
    T minusone     = -1.0;
    corners.resize(8);
    corners[0] = 0.0;
    corners[1] = minusone * (rb[0]);
    corners[2] = minusone * (rb[1]);
    corners[3] = minusone * (rb[2]);
    corners[4] = minusone * (rb[0] + rb[1]);
    corners[5] = minusone * (rb[0] + rb[2]);
    corners[6] = minusone * (rb[1] + rb[2]);
    corners[7] = minusone * (rb[0] + rb[1] + rb[2]);

    g00 = g(0);
    g10 = g(3);
    g20 = g(6);
    g01 = g(1);
    g11 = g(4);
    g21 = g(7);
    g02 = g(2);
    g12 = g(5);
    g22 = g(8);
  }

Member Function Documentation

apply_bc() [1/3]

T apply_bc ( TinyVector< T, 3 > &  displ ) const

inline

apply BC to a displacement vector a and return the minimum-image distance

Parameters

lat	lattice
a	displacement vector

Returns

the minimum-image distance

Definition at line 204 of file ParticleBConds3D.h.

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

  {
    //cart2unit
    TinyVector<T, 3> ar(displ[0] * g00 + displ[1] * g10 + displ[2] * g20,
                        displ[0] * g01 + displ[1] * g11 + displ[2] * g21,
                        displ[0] * g02 + displ[1] * g12 + displ[2] * g22);
    ar[0] = -std::floor(ar[0]);
    ar[1] = -std::floor(ar[1]);
    ar[2] = -std::floor(ar[2]);
    displ += ar[0] * rb[0] + ar[1] * rb[1] + ar[2] * rb[2];
    T rmin2  = dot(displ, displ);
    int imin = 0;
    for (int i = 1; i < corners.size(); ++i)
    {
      TinyVector<T, 3> tv = displ + corners[i];
      T r2                = dot(tv, tv);
      if (r2 < rmin2)
      {
        rmin2 = r2;
        imin  = i;
      }
    }
    if (imin > 0)
      displ += corners[imin];
    return rmin2;
  }

apply_bc() [2/3]

void apply_bc ( std::vector< TinyVector< T, 3 >> &  dr, std::vector< T > &  r, std::vector< T > &  rinv  ) const

inline

Definition at line 231 of file ParticleBConds3D.h.

References DTD_BConds< T, D, SC >::apply_bc(), qmcplusplus::simd::inv(), qmcplusplus::n, and qmcplusplus::simd::sqrt().

  {
    const int n = dr.size();
    for (int i = 0; i < n; ++i)
      rinv[i] = apply_bc(dr[i]);
    simd::sqrt(&rinv[0], &r[0], n);
    simd::inv(&r[0], &rinv[0], n);
  }

apply_bc() [3/3]

void apply_bc ( std::vector< TinyVector< T, 3 >> &  dr, std::vector< T > &  r  ) const

inline

Definition at line 240 of file ParticleBConds3D.h.

References DTD_BConds< T, D, SC >::apply_bc().

  {
    for (int i = 0; i < dr.size(); ++i)
      r[i] = apply_bc(dr[i]);
  }

evaluate_rsquared()

void evaluate_rsquared ( TinyVector< T, 3 > *restrict  dr, T *restrict  rr, int  n  )

inline

Definition at line 246 of file ParticleBConds3D.h.

References DTD_BConds< T, D, SC >::apply_bc(), and qmcplusplus::n.

  {
    for (int i = 0; i < n; ++i)
      rr[i] = apply_bc(dr[i]);
  }

Member Data Documentation

corners

std::vector<TinyVector<T, 3> > corners

Definition at line 164 of file ParticleBConds3D.h.

g00

T g00

Definition at line 162 of file ParticleBConds3D.h.

g01

T g01

Definition at line 162 of file ParticleBConds3D.h.

g02

T g02

Definition at line 162 of file ParticleBConds3D.h.

g10

T g10

Definition at line 162 of file ParticleBConds3D.h.

g11

T g11

Definition at line 162 of file ParticleBConds3D.h.

g12

T g12

Definition at line 162 of file ParticleBConds3D.h.

g20

T g20

Definition at line 162 of file ParticleBConds3D.h.

g21

T g21

Definition at line 162 of file ParticleBConds3D.h.

g22

T g22

Definition at line 162 of file ParticleBConds3D.h.

rb

TinyVector<TinyVector<T, 3>, 3> rb

Definition at line 163 of file ParticleBConds3D.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/ParticleBConds3D.h