DTD_BConds< T, 3, PPPS > Struct Template Reference

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

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

Public Member Functions
	DTD_BConds (const CrystalLattice< T, 3 > &lat)
T	apply_bc (TinyVector< T, 3 > &displ) const
	apply BC to a displacement vector a and return the minimum-image distance More...
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

Detailed Description

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

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

Skip image cells.

Definition at line 85 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 89 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))
  {}

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 115 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[0] * displ[0] + displ[1] * displ[1] + displ[2] * displ[2];
  }

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 132 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]);
    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 141 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]);
  }

evaluate_rsquared()

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

inline

Definition at line 147 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]);
  }

Member Data Documentation

g00

T g00

Definition at line 88 of file ParticleBConds3D.h.

g01

T g01

Definition at line 88 of file ParticleBConds3D.h.

g02

T g02

Definition at line 88 of file ParticleBConds3D.h.

g10

T g10

Definition at line 88 of file ParticleBConds3D.h.

g11

T g11

Definition at line 88 of file ParticleBConds3D.h.

g12

T g12

Definition at line 88 of file ParticleBConds3D.h.

g20

T g20

Definition at line 88 of file ParticleBConds3D.h.

g21

T g21

Definition at line 88 of file ParticleBConds3D.h.

g22

T g22

Definition at line 88 of file ParticleBConds3D.h.

r00

T r00

Definition at line 87 of file ParticleBConds3D.h.

r01

T r01

Definition at line 87 of file ParticleBConds3D.h.

r02

T r02

Definition at line 87 of file ParticleBConds3D.h.

r10

T r10

Definition at line 87 of file ParticleBConds3D.h.

r11

T r11

Definition at line 87 of file ParticleBConds3D.h.

r12

T r12

Definition at line 87 of file ParticleBConds3D.h.

r20

T r20

Definition at line 87 of file ParticleBConds3D.h.

r21

T r21

Definition at line 87 of file ParticleBConds3D.h.

r22

T r22

Definition at line 87 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