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

specialization for a slab, general cell More...

Collaboration diagram for DTD_BConds< T, 3, PPNG+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	g00
T	g10
T	g01
T	g11
T	r00
T	r10
T	r01
T	r11
TinyVector< TinyVector< T, 3 >, 3 >	rb
TinyVector< TinyVector< T, 4 >, 2 >	corners

Detailed Description

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

specialization for a slab, general cell

Definition at line 542 of file ParticleBConds3DSoa.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 549 of file ParticleBConds3DSoa.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;
    r00   = rb[0][0];
    r10   = rb[1][0];
    r01   = rb[0][1];
    r11   = rb[1][1];
    g00   = lat.G(0);
    g10   = lat.G(3);
    g01   = lat.G(1);
    g11   = lat.G(4);

    T minusone = -1.0;
    for (int idim = 0; idim < 2; idim++)
    {
      auto& corners_dim = corners[idim];

      corners_dim[0] = T(0);
      corners_dim[1] = minusone * (rb[0][idim]);
      corners_dim[2] = minusone * (rb[1][idim]);
      corners_dim[3] = minusone * (rb[0][idim] + rb[1][idim]);
    }
  }

Member Function Documentation

computeDist()

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

inline

Definition at line 690 of file ParticleBConds3DSoa.h.

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

  {
    const auto& cellx = corners[0];
    const auto& celly = corners[1];

    const T ar_0 = -std::floor(dx * g00 + dy * g10);
    const T ar_1 = -std::floor(dx * g01 + dy * g11);

    const T delx = dx + ar_0 * r00 + ar_1 * r10;
    const T dely = dy + ar_0 * r01 + ar_1 * r11;

    T rmin = delx * delx + dely * dely;
#pragma unroll(3)
    for (int c = 1; c < 4; ++c)
    {
      const T x  = delx + cellx[c];
      const T y  = dely + celly[c];
      const T r2 = x * x + y * y;
      rmin       = (r2 < rmin) ? r2 : rmin;
    }

    return std::sqrt(rmin + 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 576 of file ParticleBConds3DSoa.h.

References qmcplusplus::floor(), and 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);

    const auto& cellx = corners[0];
    const auto& celly = corners[1];

    constexpr T minusone(-1);
    constexpr T one(1);
#pragma omp simd aligned(temp_r, px, py, pz, dx, dy, dz: QMC_SIMD_ALIGNMENT)
    for (int iat = first; iat < last; ++iat)
    {
      const T flip    = iat < flip_ind ? one : minusone;
      const T displ_0 = (px[iat] - x0) * flip;
      const T displ_1 = (py[iat] - y0) * flip;
      const T delz    = pz[iat] - z0;

      const T ar_0 = -std::floor(displ_0 * g00 + displ_1 * g10);
      const T ar_1 = -std::floor(displ_0 * g01 + displ_1 * g11);

      const T delx = displ_0 + ar_0 * r00 + ar_1 * r10;
      const T dely = displ_1 + ar_0 * r01 + ar_1 * r11;

      T rmin = delx * delx + dely * dely;
      int ic = 0;
#pragma unroll(3)
      for (int c = 1; c < 4; ++c)
      {
        const T x  = delx + cellx[c];
        const T y  = dely + celly[c];
        const T r2 = x * x + y * y;
        ic         = (r2 < rmin) ? c : ic;
        rmin       = (r2 < rmin) ? r2 : rmin;
      }

      temp_r[iat] = std::sqrt(rmin + delz * delz);
      dx[iat]     = flip * (delx + cellx[ic]);
      dy[iat]     = flip * (dely + celly[ic]);
      dz[iat]     = delz;
    }
  }

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 634 of file ParticleBConds3DSoa.h.

References qmcplusplus::floor(), and 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 auto& cellx = corners[0];
    const auto& celly = corners[1];

    constexpr T minusone(-1);
    constexpr T one(1);

    const T flip    = iat < flip_ind ? one : minusone;
    const T displ_0 = (px[iat] - x0) * flip;
    const T displ_1 = (py[iat] - y0) * flip;
    const T delz    = pz[iat] - z0;

    const T ar_0 = -std::floor(displ_0 * g00 + displ_1 * g10);
    const T ar_1 = -std::floor(displ_0 * g01 + displ_1 * g11);

    const T delx = displ_0 + ar_0 * r00 + ar_1 * r10;
    const T dely = displ_1 + ar_0 * r01 + ar_1 * r11;

    T rmin = delx * delx + dely * dely;
    int ic = 0;
#pragma unroll(3)
    for (int c = 1; c < 4; ++c)
    {
      const T x  = delx + cellx[c];
      const T y  = dely + celly[c];
      const T r2 = x * x + y * y;
      ic         = (r2 < rmin) ? c : ic;
      rmin       = (r2 < rmin) ? r2 : rmin;
    }

    temp_r[iat] = std::sqrt(rmin + delz * delz);
    dx[iat]     = flip * (delx + cellx[ic]);
    dy[iat]     = flip * (dely + celly[ic]);
    dz[iat]     = delz;
  }

Member Data Documentation

corners

TinyVector<TinyVector<T, 4>, 2> corners

Definition at line 547 of file ParticleBConds3DSoa.h.

g00

T g00

Definition at line 544 of file ParticleBConds3DSoa.h.

g01

T g01

Definition at line 544 of file ParticleBConds3DSoa.h.

g10

T g10

Definition at line 544 of file ParticleBConds3DSoa.h.

g11

T g11

Definition at line 544 of file ParticleBConds3DSoa.h.

r00

T r00

Definition at line 545 of file ParticleBConds3DSoa.h.

r01

T r01

Definition at line 545 of file ParticleBConds3DSoa.h.

r10

T r10

Definition at line 545 of file ParticleBConds3DSoa.h.

r11

T r11

Definition at line 545 of file ParticleBConds3DSoa.h.

rb

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

Definition at line 546 of file ParticleBConds3DSoa.h.

---

The documentation for this struct was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/Lattice/ParticleBConds3DSoa.h