LRBreakupParameters< T, 3 > Class Template Reference

Collaboration diagram for LRBreakupParameters< T, 3 >:

Public Member Functions
	LRBreakupParameters ()
	default constructor More...
void	SetLRCutoffs (const TinyVector< TinyVector< T, 3 >, 3 > &a)
	Set LR_rc = radius of smallest sphere inside box and kc=dim/rc. More...
void	printCutoffs (std::ostream &out)

Public Attributes
T	LR_dim_cutoff
	Dimensionless cutoff radius for G/R breakups. More...
T	LR_rc
T	LR_kc
T	LR_tol
unsigned	ndim
	number of strictly enforced periodic spatial dimensions ewald_strict2d sets ndim=2, otherwise ndim=3 More...
unsigned	num_ewald_grid_points

Detailed Description

template<typename T>
class qmcplusplus::LRBreakupParameters< T, 3 >

Definition at line 26 of file LRBreakupParameters.h.

Constructor & Destructor Documentation

LRBreakupParameters()

LRBreakupParameters ( )

inline

default constructor

Definition at line 40 of file LRBreakupParameters.h.

      : LR_dim_cutoff(15.0), LR_rc(1e6), LR_kc(0.0), LR_tol(3e-4), ndim(3), num_ewald_grid_points(1001)
  {}

Member Function Documentation

printCutoffs()

void printCutoffs ( std::ostream &  out )

inline

Definition at line 70 of file LRBreakupParameters.h.

  {
    out << "  Long-range breakup parameters:" << std::endl;
    out << "    rc*kc = " << LR_dim_cutoff << "; rc = " << LR_rc << "; kc = " << LR_kc << "; tol = " << LR_tol
        << std::endl;
  }

SetLRCutoffs()

void SetLRCutoffs ( const TinyVector< TinyVector< T, 3 >, 3 > &  a )

inline

Set LR_rc = radius of smallest sphere inside box and kc=dim/rc.

Definition at line 45 of file LRBreakupParameters.h.

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

  {
    //Compute rc as the real-space cutoff of 1/2 the unit-cell.
    //Radius of maximum shere that fits in a...
    TinyVector<T, 3> b, c, d, x; //Unit vector of each surface will be in here
    //Compute the coordinate of the box center
    c     = 0.5 * (a[0] + a[1] + a[2]);
    LR_rc = 1.e+6;
    Tensor<int, 3> Cyclic(0, 1, 2, 1, 2, 0, 2, 0, 1);
    for (int i = 0; i < 3; i++)
    {
      TinyVector<T, 3> v1 = a[Cyclic(i, 1)];
      TinyVector<T, 3> v2 = a[Cyclic(i, 2)];
      T beta1             = (dot(v2, v2) * dot(c, v1) - dot(v1, v2) * dot(c, v2)) /
          (dot(v1, v1) * dot(v2, v2) - dot(v1, v2) * dot(v1, v2));
      T beta2 = (dot(v1, v1) * dot(c, v2) - dot(v1, v2) * dot(c, v1)) /
          (dot(v1, v1) * dot(v2, v2) - dot(v1, v2) * dot(v1, v2));
      TinyVector<T, 3> p = beta1 * v1 + beta2 * v2;
      T dist             = sqrt(dot(p - c, p - c));
      LR_rc              = std::min(LR_rc, dist);
    }
    //Set KC for structure-factor and LRbreakups.
    LR_kc = LR_dim_cutoff / LR_rc;
  }

Member Data Documentation

LR_dim_cutoff

T LR_dim_cutoff

Dimensionless cutoff radius for G/R breakups.

Definition at line 30 of file LRBreakupParameters.h.

LR_kc

T LR_kc

Definition at line 32 of file LRBreakupParameters.h.

LR_rc

T LR_rc

Definition at line 31 of file LRBreakupParameters.h.

LR_tol

T LR_tol

Definition at line 33 of file LRBreakupParameters.h.

ndim

unsigned ndim

number of strictly enforced periodic spatial dimensions ewald_strict2d sets ndim=2, otherwise ndim=3

Definition at line 36 of file LRBreakupParameters.h.

num_ewald_grid_points

unsigned num_ewald_grid_points

Definition at line 37 of file LRBreakupParameters.h.

---

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

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