DTD_BConds< T, D, SC > Struct Template Reference

Inheritance diagram for DTD_BConds< T, D, SC >:

Collaboration diagram for DTD_BConds< T, D, SC >:

Public Member Functions
	DTD_BConds (const CrystalLattice< T, D > &lat)
	constructor: doing nothing More...
T	apply_bc (TinyVector< T, D > &displ) const
	apply BC on displ and return |displ|^2 More...
void	apply_bc (std::vector< TinyVector< T, D >> &dr, std::vector< T > &r, std::vector< T > &rinv) const
	apply BC on dr and evaluate r and rinv More...
void	apply_bc (std::vector< TinyVector< T, D >> &dr, std::vector< T > &r) const
void	evaluate_rsquared (TinyVector< T, D > *restrict dr, T *restrict rr, int n)

Detailed Description

template<class T, unsigned D, int SC>
struct qmcplusplus::DTD_BConds< T, D, SC >

Definition at line 69 of file ParticleBConds.h.

Constructor & Destructor Documentation

DTD_BConds()

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

inline

constructor: doing nothing

Definition at line 72 of file ParticleBConds.h.

{}

Member Function Documentation

apply_bc() [1/3]

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

inline

apply BC on displ and return |displ|^2

Parameters

displ

a displacement vector in the Cartesian coordinate

Returns

Definition at line 78 of file ParticleBConds.h.

References qmcplusplus::dot().

Referenced by DTD_BConds< T, 3, PPPO >::apply_bc(), DTD_BConds< T, 2, SUPERCELL_BULK >::apply_bc(), DTD_BConds< T, 3, PPPS >::apply_bc(), DTD_BConds< T, 2, PPPS >::apply_bc(), DTD_BConds< T, 2, PPPO >::apply_bc(), DTD_BConds< T, 3, PPPG >::apply_bc(), DTD_BConds< T, 2, SUPERCELL_WIRE >::apply_bc(), DTD_BConds< T, 3, PPNG >::apply_bc(), DTD_BConds< T, 3, PPNO >::apply_bc(), DTD_BConds< T, 3, PPNS >::apply_bc(), DTD_BConds< T, 3, SUPERCELL_WIRE >::apply_bc(), DTD_BConds< T, 3, PPPX >::apply_bc(), DTD_BConds< T, 3, PPNX >::apply_bc(), DTD_BConds< T, 3, PPPO >::evaluate_rsquared(), DTD_BConds< T, 3, PPPS >::evaluate_rsquared(), DTD_BConds< T, 3, PPPG >::evaluate_rsquared(), DTD_BConds< T, 3, PPNG >::evaluate_rsquared(), DTD_BConds< T, 3, PPNO >::evaluate_rsquared(), DTD_BConds< T, 3, PPNS >::evaluate_rsquared(), DTD_BConds< T, 3, SUPERCELL_WIRE >::evaluate_rsquared(), DTD_BConds< T, 3, PPPX >::evaluate_rsquared(), DTD_BConds< T, 3, PPNX >::evaluate_rsquared(), and qmcplusplus::TEST_CASE().

{ return dot(displ, displ); }

apply_bc() [2/3]

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

inline

apply BC on dr and evaluate r and rinv

Parameters

dr	vector of displacements, in and out
r	vector of distances
rinv	vector of 1/r

The input displacement vectors are not modified with the open boundary conditions.

Definition at line 87 of file ParticleBConds.h.

References qmcplusplus::dot(), qmcplusplus::simd::inv(), qmcplusplus::n, and qmcplusplus::simd::sqrt().

  {
    const int n = dr.size();
    for (int i = 0; i < n; ++i)
      rinv[i] = dot(dr[i], 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, D >> &  dr, std::vector< T > &  r  ) const

inline

Definition at line 96 of file ParticleBConds.h.

References qmcplusplus::dot(), and qmcplusplus::sqrt().

  {
    for (int i = 0; i < dr.size(); ++i)
      r[i] = std::sqrt(dot(dr[i], dr[i]));
  }

evaluate_rsquared()

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

inline

Definition at line 102 of file ParticleBConds.h.

References qmcplusplus::dot(), and qmcplusplus::n.

Referenced by qmcplusplus::TEST_CASE().

  {
    for (int i = 0; i < n; ++i)
      rr[i] = dot(dr[i], dr[i]);
  }

---

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

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