DTD_BConds< T, 3, PPNS > Struct Template Reference

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

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	r01
T	r11
T	g00
T	g10
T	g01
T	g11

Detailed Description

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

Definition at line 375 of file ParticleBConds3D.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

Definition at line 379 of file ParticleBConds3D.h.

      : r00(lat.R(0)),
        r10(lat.R(3)),
        r01(lat.R(1)),
        r11(lat.R(4)),
        g00(lat.G(0)),
        g10(lat.G(3)),
        g01(lat.G(1)),
        g11(lat.G(4))
  {}

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 395 of file ParticleBConds3D.h.

  {
    //cart2unit
    TinyVector<T, 2> ar(displ[0] * g00 + displ[1] * g10, displ[0] * g01 + displ[1] * g11);
    //put them in the box
    ar[0] -= round(ar[0]);
    ar[1] -= round(ar[1]);
    //unit2cart
    displ[0] = ar[0] * r00 + ar[1] * r10;
    displ[1] = ar[0] * r01 + ar[1] * r11;
    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 408 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 417 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 423 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 378 of file ParticleBConds3D.h.

g01

T g01

Definition at line 378 of file ParticleBConds3D.h.

g10

T g10

Definition at line 378 of file ParticleBConds3D.h.

g11

T g11

Definition at line 378 of file ParticleBConds3D.h.

r00

T r00

Definition at line 377 of file ParticleBConds3D.h.

r01

T r01

Definition at line 377 of file ParticleBConds3D.h.

r10

T r10

Definition at line 377 of file ParticleBConds3D.h.

r11

T r11

Definition at line 377 of file ParticleBConds3D.h.

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/Lattice/ParticleBConds3D.h