HEGGrid< T > Struct Template Reference

Collaboration diagram for HEGGrid< T >:

Public Types
using	PL_t = CrystalLattice< T, OHMMS_DIM >

Public Member Functions
	HEGGrid (const PL_t &lat)
	~HEGGrid ()=default
int	getNC (int nup) const
	return the estimated number of grid in each direction More...
int	getNumberOfKpoints (int nsh) const
int	getShellIndex (int nkpt) const
T	getCellLength (int nptcl, T rs_in) const
	return the cell size for the number of particles and rs More...

Public Attributes
const PL_t &	Lattice

Static Public Attributes
static constexpr std::array< int, 31 >	n_within_shell

Detailed Description

template<class T>
struct qmcplusplus::HEGGrid< T >

Definition at line 27 of file HEGGrid.h.

Member Typedef Documentation

PL_t

using PL_t = CrystalLattice<T, OHMMS_DIM>

Definition at line 29 of file HEGGrid.h.

Constructor & Destructor Documentation

HEGGrid()

HEGGrid ( const PL_t &  lat )

inline

Definition at line 36 of file HEGGrid.h.

: Lattice(lat) {}

~HEGGrid()

~HEGGrid ( )

default

Member Function Documentation

getCellLength()

T getCellLength ( int  nptcl, T  rs_in  ) const

inline

return the cell size for the number of particles and rs

Parameters

nptcl	number of particles
rs_in	rs

Definition at line 66 of file HEGGrid.h.

References qmcplusplus::pow().

Referenced by LatticeParser::put().

{ return std::pow(4.0 * M_PI * nptcl / 3.0, 1.0 / 3.0) * rs_in; }

getNC()

int getNC ( int  nup ) const

inline

return the estimated number of grid in each direction

Definition at line 41 of file HEGGrid.h.

References qmcplusplus::pow().

Referenced by HEGGrid< T >::getShellIndex().

{ return static_cast<int>(std::pow(static_cast<T>(nup), 1.0 / 3.0)) / 2 + 1; }

getNumberOfKpoints()

int getNumberOfKpoints ( int  nsh ) const

inline

Definition at line 44 of file HEGGrid.h.

References HEGGrid< T >::n_within_shell.

Referenced by LatticeParser::put().

  {
    if (nsh < n_within_shell.size())
      return n_within_shell[nsh];
    else
      return -1;
  }

getShellIndex()

int getShellIndex ( int  nkpt ) const

inline

Definition at line 53 of file HEGGrid.h.

References HEGGrid< T >::getNC(), HEGGrid< T >::n_within_shell, and qmcplusplus::upper_bound().

Referenced by LatticeParser::put().

  {
    auto loc = std::upper_bound(n_within_shell.begin(), n_within_shell.end(), nkpt);
    if (loc < n_within_shell.end())
      return loc - n_within_shell.begin() - 1;
    else
      return getNC(nkpt);
  }

Member Data Documentation

Lattice

const PL_t& Lattice

Definition at line 31 of file HEGGrid.h.

n_within_shell

constexpr std::array<int, 31> n_within_shell

static

Initial value:

{1,   7,   19,  27,  33,  57,  81,  93,  123, 147, 171,
                                                      179, 203, 251, 257, 305, 341, 365, 389, 437, 461, 485,
                                                      515, 587, 619, 691, 739, 751, 799, 847, 895}

Definition at line 32 of file HEGGrid.h.

Referenced by HEGGrid< T >::getNumberOfKpoints(), and HEGGrid< T >::getShellIndex().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/ElectronGas/HEGGrid.h