DTD_BConds< T, 3, PPPX > Struct Template Reference

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

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

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
T	get_min_distance (TinyVector< T, 3 > &a) const
	evaluate the minimum distance More...
T	apply_bc (TinyVector< T, 3 > &displ) const
	apply BC to a displacement vector a and return the minimum-image distance More...
void	convert2Cart (const T *restrict in, T *restrict out, int n) const
	out = prod (in ,lattice) More...
void	convert2Unit (const T *restrict in, T *restrict out, int n) const
void	apply_bc (std::vector< TinyVector< T, 3 >> &dr, std::vector< T > &r, std::vector< T > &rinv) const
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	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
std::vector< TinyVector< T, 3 > >	nextcells

Detailed Description

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

specialization for a periodic 3D general cell

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

Definition at line 482 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 489 of file ParticleBConds3D.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)
  {
    nextcells.resize(26);
    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 || j || k))
            continue; //exclude zero
          nextcells[ic][0] = i * r00 + j * r10 + k * r20;
          nextcells[ic][1] = i * r01 + j * r11 + k * r21;
          nextcells[ic][2] = i * r02 + j * r12 + k * r22;
          ++ic;
        }
  }

Member Function Documentation

apply_bc() [1/3]

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

inline

apply BC to a displacement vector a and return the minimum-image distance

Parameters

lat	lattice
a	displacement vector

Returns

the minimum-image distance

Definition at line 563 of file ParticleBConds3D.h.

  {
    //cart2unit
    TinyVector<T, 3> ar(displ[0] * g00 + displ[1] * g10 + displ[2] * g20,
                        displ[0] * g01 + displ[1] * g11 + displ[2] * g21,
                        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
    displ[0] = ar[0] * r00 + ar[1] * r10 + ar[2] * r20;
    displ[1] = ar[0] * r01 + ar[1] * r11 + ar[2] * r21;
    displ[2] = ar[0] * r02 + ar[1] * r12 + ar[2] * r22;
    //return |displ|^2 after checking the ghost cells
    return get_min_distance(displ);
  }

apply_bc() [2/3]

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

inline

Definition at line 607 of file ParticleBConds3D.h.

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

  {
    const int n = dr.size();
    for (int i = 0; i < n; ++i)
      rinv[i] = apply_bc(dr[i]);
    //using inline function but is not better
    //T drnew[n*3];
    //convert2Unit(&dr[0][0],drnew,n);
    //for(int i=0; i<n*3;++i) drnew[i]-= round(drnew[i]);
    //convert2Cart(drnew,&dr[0][0],n);
    //for(int i=0; i<n; ++i) rinv[i]=get_min_distance(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 622 of file ParticleBConds3D.h.

References DTD_BConds< T, D, SC >::apply_bc().

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

convert2Cart()

void convert2Cart ( const T *restrict  in, T *restrict  out, int  n  ) const

inline

out = prod (in ,lattice)

Parameters

lattice	3x3 tensor to for conversion, either CrystalLattice::R or CrystalLattice::G
in	start address of input vectors, in[n][3]
out	start address of output vectors, out[n][3]
n	number of 3d vectors

Definition at line 587 of file ParticleBConds3D.h.

References qmcplusplus::n.

  {
    for (int i = 0, i3 = 0; i < n; ++i, i3 += 3)
    {
      out[i3]     = in[i3] * r00 + in[i3 + 1] * r10 + in[i3 + 2] * r20;
      out[i3 + 1] = in[i3] * r01 + in[i3 + 1] * r11 + in[i3 + 2] * r21;
      out[i3 + 2] = in[i3] * r02 + in[i3 + 1] * r12 + in[i3 + 2] * r22;
    }
  }

convert2Unit()

void convert2Unit ( const T *restrict  in, T *restrict  out, int  n  ) const

inline

Definition at line 597 of file ParticleBConds3D.h.

References qmcplusplus::n.

  {
    for (int i = 0, i3 = 0; i < n; ++i, i3 += 3)
    {
      out[i3]     = in[i3] * g00 + in[i3 + 1] * g10 + in[i3 + 2] * g20;
      out[i3 + 1] = in[i3] * g01 + in[i3 + 1] * g11 + in[i3 + 2] * g21;
      out[i3 + 2] = in[i3] * g02 + in[i3 + 1] * g12 + in[i3 + 2] * g22;
    }
  }

evaluate_rsquared()

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

inline

Definition at line 628 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]);
  }

get_min_distance()

T get_min_distance ( TinyVector< T, 3 > &  a ) const

inline

evaluate the minimum distance

Parameters

lat	lattice
a	displacement vector [-0.5,0.5)x[-0.5,0.5)x[-0.5,0.5)
r2max	square of the maximum cutoff

Returns

square of the minimum-image distance

Search the ghost cells to match Wigner-Seitz cell

Definition at line 533 of file ParticleBConds3D.h.

  {
    T d2 = a[0] * a[0] + a[1] * a[1] + a[2] * a[2];
    if (d2 < r2max)
      return d2;
    else
    {
      T d2min = d2;
      int ic  = -1;
      for (int i = 0; i < nextcells.size(); ++i)
      {
        TinyVector<T, 3> c(a + nextcells[i]);
        d2 = c[0] * c[0] + c[1] * c[1] + c[2] * c[2];
        if (d2 < d2min)
        {
          d2min = d2;
          ic    = i;
        }
      }
      if (ic >= 0)
        a += nextcells[ic];
      return d2min;
    }
  }

Member Data Documentation

g00

T g00

Definition at line 485 of file ParticleBConds3D.h.

g01

T g01

Definition at line 485 of file ParticleBConds3D.h.

g02

T g02

Definition at line 485 of file ParticleBConds3D.h.

g10

T g10

Definition at line 485 of file ParticleBConds3D.h.

g11

T g11

Definition at line 485 of file ParticleBConds3D.h.

g12

T g12

Definition at line 485 of file ParticleBConds3D.h.

g20

T g20

Definition at line 485 of file ParticleBConds3D.h.

g21

T g21

Definition at line 485 of file ParticleBConds3D.h.

g22

T g22

Definition at line 485 of file ParticleBConds3D.h.

nextcells

std::vector<TinyVector<T, 3> > nextcells

Definition at line 487 of file ParticleBConds3D.h.

r00

T r00

Definition at line 484 of file ParticleBConds3D.h.

r01

T r01

Definition at line 484 of file ParticleBConds3D.h.

r02

T r02

Definition at line 484 of file ParticleBConds3D.h.

r10

T r10

Definition at line 484 of file ParticleBConds3D.h.

r11

T r11

Definition at line 484 of file ParticleBConds3D.h.

r12

T r12

Definition at line 484 of file ParticleBConds3D.h.

r20

T r20

Definition at line 484 of file ParticleBConds3D.h.

r21

T r21

Definition at line 484 of file ParticleBConds3D.h.

r22

T r22

Definition at line 484 of file ParticleBConds3D.h.

r2max

T r2max

Definition at line 486 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