DTD_BConds< T, 3, PPNG > Struct Template Reference

specialization for a slab, general cell More...

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

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
T	apply_bc (TinyVector< T, 3 > &displ) const
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	g01
T	g11
TinyVector< TinyVector< T, 3 >, 3 >	rb
std::vector< TinyVector< T, 3 > >	corners

Detailed Description

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

specialization for a slab, general cell

Definition at line 257 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 263 of file ParticleBConds3D.h.

References CrystalLattice< T, D >::a(), and CrystalLattice< T, D >::G.

  {
    rb[0]      = lat.a(0);
    rb[1]      = lat.a(1);
    rb[2]      = lat.a(2); //rb[2]=0.0;
    g00        = lat.G(0);
    g10        = lat.G(3);
    g01        = lat.G(1);
    g11        = lat.G(4);
    T minusone = -1.0;
    corners.resize(4);
    corners[0] = 0.0;
    corners[1] = minusone * (rb[0]);
    corners[2] = minusone * (rb[1]);
    corners[3] = minusone * (rb[0] + rb[1]);
  }

Member Function Documentation

apply_bc() [1/3]

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

inline

Definition at line 280 of file ParticleBConds3D.h.

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

  {
    //cart2unit
    TinyVector<T, 2> ar(displ[0] * g00 + displ[1] * g10, displ[0] * g01 + displ[1] * g11);
    //put them in the box
    ar[0] -= std::floor(ar[0]);
    ar[1] -= std::floor(ar[1]);
    displ += ar[0] * rb[0] + ar[1] * rb[1];
    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 305 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 314 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 320 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 261 of file ParticleBConds3D.h.

g00

T g00

Definition at line 259 of file ParticleBConds3D.h.

g01

T g01

Definition at line 259 of file ParticleBConds3D.h.

g10

T g10

Definition at line 259 of file ParticleBConds3D.h.

g11

T g11

Definition at line 259 of file ParticleBConds3D.h.

rb

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

Definition at line 260 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