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

specialization for a periodic 3D general cell More...

Collaboration diagram for DTD_BConds< T, 3, PPPX+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
T	r2max
TinyVector< TinyVector< T, 26 >, 3 >	nextcells

Detailed Description

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

specialization for a periodic 3D general cell

Slow method and not used unless one needs to check if faster methods fail

Definition at line 995 of file ParticleBConds3DSoa.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 1002 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)),
        r2max(lat.CellRadiusSq)
  {
    const auto& cellx = nextcells[0];
    const auto& celly = nextcells[1];
    const auto& cellz = nextcells[2];

    int ic = 0;
    for (int i = -1; i <= 1; ++i)
      for (int j = -1; j <= 1; ++j)
        for (int k = -1; k <= 1; ++k)
        {
          if (i == 0 && j == 0 && j == 0)
            continue; //exclude zero
          cellx[ic] = i * r00 + j * r10 + k * r20;
          celly[ic] = i * r01 + j * r11 + k * r21;
          cellz[ic] = i * r02 + j * r12 + k * r22;
          ++ic;
        }
  }

Member Function Documentation

computeDist()

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

inline

Definition at line 1065 of file ParticleBConds3DSoa.h.

  {
    //APP_ABORT("DTD_BConds<T, 3, PPPX + SOA_OFFSET>::computeDist not implemented");
  }

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 1042 of file ParticleBConds3DSoa.h.

References APP_ABORT.

  {
    APP_ABORT("DTD_BConds<T,3,PPPX> not implemented");
  }

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 1053 of file ParticleBConds3DSoa.h.

  {
    //APP_ABORT("DTD_BConds<T, 3, PPPX + SOA_OFFSET>::computeDistancesOffload not implemented");
  }

Member Data Documentation

g00

T g00

Definition at line 998 of file ParticleBConds3DSoa.h.

g01

T g01

Definition at line 998 of file ParticleBConds3DSoa.h.

g02

T g02

Definition at line 998 of file ParticleBConds3DSoa.h.

g10

T g10

Definition at line 998 of file ParticleBConds3DSoa.h.

g11

T g11

Definition at line 998 of file ParticleBConds3DSoa.h.

g12

T g12

Definition at line 998 of file ParticleBConds3DSoa.h.

g20

T g20

Definition at line 998 of file ParticleBConds3DSoa.h.

g21

T g21

Definition at line 998 of file ParticleBConds3DSoa.h.

g22

T g22

Definition at line 998 of file ParticleBConds3DSoa.h.

nextcells

TinyVector<TinyVector<T, 26>, 3> nextcells

Definition at line 1000 of file ParticleBConds3DSoa.h.

r00

T r00

Definition at line 997 of file ParticleBConds3DSoa.h.

r01

T r01

Definition at line 997 of file ParticleBConds3DSoa.h.

r02

T r02

Definition at line 997 of file ParticleBConds3DSoa.h.

r10

T r10

Definition at line 997 of file ParticleBConds3DSoa.h.

r11

T r11

Definition at line 997 of file ParticleBConds3DSoa.h.

r12

T r12

Definition at line 997 of file ParticleBConds3DSoa.h.

r20

T r20

Definition at line 997 of file ParticleBConds3DSoa.h.

r21

T r21

Definition at line 997 of file ParticleBConds3DSoa.h.

r22

T r22

Definition at line 997 of file ParticleBConds3DSoa.h.

r2max

T r2max

Definition at line 999 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