DTD_BConds< T, 3, PPPO > Struct Template Reference

specialization for a periodic 3D, orthorombic cell More...

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

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
T	apply_bc (TinyVector< T, 3 > &displ) const
	apply BC on a displacement vector More...
void	apply_bc (std::vector< TinyVector< T, 3 >> &dr, std::vector< T > &r, std::vector< T > &rinv) const
	evaluate displacement data for a vector More...
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	Linv0
T	L0
T	Linv1
T	L1
T	Linv2
T	L2
T	r2max
T	dummy

Detailed Description

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

specialization for a periodic 3D, orthorombic cell

Definition at line 26 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 30 of file ParticleBConds3D.h.

      : Linv0(lat.OneOverLength[0]),
        L0(lat.Length[0]),
        Linv1(lat.OneOverLength[1]),
        L1(lat.Length[1]),
        Linv2(lat.OneOverLength[2]),
        L2(lat.Length[2]),
        r2max(lat.CellRadiusSq),
        dummy(T())
  {}

Member Function Documentation

apply_bc() [1/3]

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

inline

apply BC on a displacement vector

Parameters

displ

Definition at line 44 of file ParticleBConds3D.h.

  {
    T x      = displ[0] * Linv0;
    displ[0] = L0 * (x - round(x));
    T y      = displ[1] * Linv1;
    displ[1] = L1 * (y - round(y));
    T z      = displ[2] * Linv2;
    displ[2] = L2 * (z - round(z));
    return displ[0] * displ[0] + displ[1] * displ[1] + displ[2] * displ[2];
  }

apply_bc() [2/3]

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

inline

evaluate displacement data for a vector

Definition at line 57 of file ParticleBConds3D.h.

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

  {
    const int n = r.size();
    //use rinv as temporary rr
    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 67 of file ParticleBConds3D.h.

References qmcplusplus::dot().

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

evaluate_rsquared()

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

inline

Definition at line 73 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

dummy

T dummy

Definition at line 28 of file ParticleBConds3D.h.

L0

T L0

Definition at line 28 of file ParticleBConds3D.h.

L1

T L1

Definition at line 28 of file ParticleBConds3D.h.

L2

T L2

Definition at line 28 of file ParticleBConds3D.h.

Linv0

T Linv0

Definition at line 28 of file ParticleBConds3D.h.

Linv1

T Linv1

Definition at line 28 of file ParticleBConds3D.h.

Linv2

T Linv2

Definition at line 28 of file ParticleBConds3D.h.

r2max

T r2max

Definition at line 28 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