DTD_BConds< T, 3, PPPO+SOA_OFFSET > Struct Template Reference

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

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

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
template<typename PT , typename RSOA , typename DISPLSOA >
void	computeDistances (const PT &pos, const RSOA &R0, T *restrict temp_r, DISPLSOA &temp_dr, int first, int last, int flip_ind=0) const
void	computeDistancesOffload (const T pos[3], const T *restrict R0, int r0_stride, T *restrict temp_r, T *restrict temp_dr, int padded_size, int iat, int flip_ind=0) const
T	computeDist (T dx, T dy, T dz) const

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+SOA_OFFSET >

specialization for a periodic 3D, orthorombic cell

Definition at line 95 of file ParticleBConds3DSoa.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 99 of file ParticleBConds3DSoa.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

computeDist()

T computeDist ( T  dx, T  dy, T  dz  ) const

inline

Definition at line 171 of file ParticleBConds3DSoa.h.

References qmcplusplus::sqrt().

  {
    T x = dx * Linv0;
    T y = dy * Linv1;
    T z = dz * Linv2;
    dx = L0 * (x - round(x));
    dy = L1 * (y - round(y));
    dz = L2 * (z - round(z));
    return std::sqrt(dx * dx + dy * dy + dz * dz);
  }

computeDistances()

void computeDistances ( const PT &  pos, const RSOA &  R0, T *restrict  temp_r, DISPLSOA &  temp_dr, int  first, int  last, int  flip_ind = 0  ) const

inline

Definition at line 111 of file ParticleBConds3DSoa.h.

References qmcplusplus::sqrt().

  {
    const T x0           = pos[0];
    const T y0           = pos[1];
    const T z0           = pos[2];
    const T* restrict px = R0.data(0);
    const T* restrict py = R0.data(1);
    const T* restrict pz = R0.data(2);
    T* restrict dx       = temp_dr.data(0);
    T* restrict dy       = temp_dr.data(1);
    T* restrict dz       = temp_dr.data(2);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
    for (int iat = first; iat < last; ++iat)
    {
      const T x   = (px[iat] - x0) * Linv0;
      const T y   = (py[iat] - y0) * Linv1;
      const T z   = (pz[iat] - z0) * Linv2;
      dx[iat]     = L0 * (x - round(x));
      dy[iat]     = L1 * (y - round(y));
      dz[iat]     = L2 * (z - round(z));
      temp_r[iat] = std::sqrt(dx[iat] * dx[iat] + dy[iat] * dy[iat] + dz[iat] * dz[iat]);
    }
  }

computeDistancesOffload()

void computeDistancesOffload ( const T  pos[3], const T *restrict  R0, int  r0_stride, T *restrict  temp_r, T *restrict  temp_dr, int  padded_size, int  iat, int  flip_ind = 0  ) const

inline

Definition at line 141 of file ParticleBConds3DSoa.h.

References qmcplusplus::sqrt().

  {
    const T x0 = pos[0];
    const T y0 = pos[1];
    const T z0 = pos[2];

    const T* restrict px = R0;
    const T* restrict py = R0 + r0_stride;
    const T* restrict pz = R0 + r0_stride * 2;

    T* restrict dx = temp_dr;
    T* restrict dy = temp_dr + padded_size;
    T* restrict dz = temp_dr + padded_size * 2;

    const T x   = (px[iat] - x0) * Linv0;
    const T y   = (py[iat] - y0) * Linv1;
    const T z   = (pz[iat] - z0) * Linv2;
    dx[iat]     = L0 * (x - round(x));
    dy[iat]     = L1 * (y - round(y));
    dz[iat]     = L2 * (z - round(z));
    temp_r[iat] = std::sqrt(dx[iat] * dx[iat] + dy[iat] * dy[iat] + dz[iat] * dz[iat]);
  }

Member Data Documentation

dummy

T dummy

Definition at line 97 of file ParticleBConds3DSoa.h.

L0

T L0

Definition at line 97 of file ParticleBConds3DSoa.h.

L1

T L1

Definition at line 97 of file ParticleBConds3DSoa.h.

L2

T L2

Definition at line 97 of file ParticleBConds3DSoa.h.

Linv0

T Linv0

Definition at line 97 of file ParticleBConds3DSoa.h.

Linv1

T Linv1

Definition at line 97 of file ParticleBConds3DSoa.h.

Linv2

T Linv2

Definition at line 97 of file ParticleBConds3DSoa.h.

r2max

T r2max

Definition at line 97 of file ParticleBConds3DSoa.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/ParticleBConds3DSoa.h