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

specialization for a periodic 3D general cell with wigner-seitz==simulation cell More...

Collaboration diagram for DTD_BConds< T, 3, PPPS+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	r00
T	r10
T	r20
T	r01
T	r11
T	r21
T	r02
T	r12
T	r22
T	g00
T	g10
T	g20
T	g01
T	g11
T	g21
T	g02
T	g12
T	g22

Detailed Description

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

specialization for a periodic 3D general cell with wigner-seitz==simulation cell

Skip image cells.

Definition at line 188 of file ParticleBConds3DSoa.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 192 of file ParticleBConds3DSoa.h.

      : r00(lat.R(0)),
        r10(lat.R(3)),
        r20(lat.R(6)),
        r01(lat.R(1)),
        r11(lat.R(4)),
        r21(lat.R(7)),
        r02(lat.R(2)),
        r12(lat.R(5)),
        r22(lat.R(8)),
        g00(lat.G(0)),
        g10(lat.G(3)),
        g20(lat.G(6)),
        g01(lat.G(1)),
        g11(lat.G(4)),
        g21(lat.G(7)),
        g02(lat.G(2)),
        g12(lat.G(5)),
        g22(lat.G(8))
  {}

Member Function Documentation

computeDist()

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

inline

Definition at line 301 of file ParticleBConds3DSoa.h.

References qmcplusplus::sqrt().

  {
    T ar_0 = dx * g00 + dy * g10 + dz * g20;
    T ar_1 = dx * g01 + dy * g11 + dz * g21;
    T ar_2 = dx * g02 + dy * g12 + dz * g22;

    //put them in the box
    ar_0 -= round(ar_0);
    ar_1 -= round(ar_1);
    ar_2 -= round(ar_2);

    //unit2cart
    dx = ar_0 * r00 + ar_1 * r10 + ar_2 * r20;
    dy = ar_0 * r01 + ar_1 * r11 + ar_2 * r21;
    dz = ar_0 * r02 + ar_1 * r12 + ar_2 * r22;

    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 214 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)
    {
      T displ_0 = px[iat] - x0;
      T displ_1 = py[iat] - y0;
      T displ_2 = pz[iat] - z0;

      T ar_0 = displ_0 * g00 + displ_1 * g10 + displ_2 * g20;
      T ar_1 = displ_0 * g01 + displ_1 * g11 + displ_2 * g21;
      T ar_2 = displ_0 * g02 + displ_1 * g12 + displ_2 * g22;

      //put them in the box
      ar_0 -= round(ar_0);
      ar_1 -= round(ar_1);
      ar_2 -= round(ar_2);

      //unit2cart
      dx[iat] = ar_0 * r00 + ar_1 * r10 + ar_2 * r20;
      dy[iat] = ar_0 * r01 + ar_1 * r11 + ar_2 * r21;
      dz[iat] = ar_0 * r02 + ar_1 * r12 + ar_2 * r22;

      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 259 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;

    T displ_0 = px[iat] - x0;
    T displ_1 = py[iat] - y0;
    T displ_2 = pz[iat] - z0;

    T ar_0 = displ_0 * g00 + displ_1 * g10 + displ_2 * g20;
    T ar_1 = displ_0 * g01 + displ_1 * g11 + displ_2 * g21;
    T ar_2 = displ_0 * g02 + displ_1 * g12 + displ_2 * g22;

    //put them in the box
    ar_0 -= round(ar_0);
    ar_1 -= round(ar_1);
    ar_2 -= round(ar_2);

    //unit2cart
    dx[iat] = ar_0 * r00 + ar_1 * r10 + ar_2 * r20;
    dy[iat] = ar_0 * r01 + ar_1 * r11 + ar_2 * r21;
    dz[iat] = ar_0 * r02 + ar_1 * r12 + ar_2 * r22;

    temp_r[iat] = std::sqrt(dx[iat] * dx[iat] + dy[iat] * dy[iat] + dz[iat] * dz[iat]);
  }

Member Data Documentation

g00

T g00

Definition at line 191 of file ParticleBConds3DSoa.h.

g01

T g01

Definition at line 191 of file ParticleBConds3DSoa.h.

g02

T g02

Definition at line 191 of file ParticleBConds3DSoa.h.

g10

T g10

Definition at line 191 of file ParticleBConds3DSoa.h.

g11

T g11

Definition at line 191 of file ParticleBConds3DSoa.h.

g12

T g12

Definition at line 191 of file ParticleBConds3DSoa.h.

g20

T g20

Definition at line 191 of file ParticleBConds3DSoa.h.

g21

T g21

Definition at line 191 of file ParticleBConds3DSoa.h.

g22

T g22

Definition at line 191 of file ParticleBConds3DSoa.h.

r00

T r00

Definition at line 190 of file ParticleBConds3DSoa.h.

r01

T r01

Definition at line 190 of file ParticleBConds3DSoa.h.

r02

T r02

Definition at line 190 of file ParticleBConds3DSoa.h.

r10

T r10

Definition at line 190 of file ParticleBConds3DSoa.h.

r11

T r11

Definition at line 190 of file ParticleBConds3DSoa.h.

r12

T r12

Definition at line 190 of file ParticleBConds3DSoa.h.

r20

T r20

Definition at line 190 of file ParticleBConds3DSoa.h.

r21

T r21

Definition at line 190 of file ParticleBConds3DSoa.h.

r22

T r22

Definition at line 190 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