LRBasis Struct Reference

Base-class for long-range breakups. More...

Inheritance diagram for LRBasis:

Collaboration diagram for LRBasis:

Public Types
using	ParticleLayout = ParticleSet::ParticleLayout
	Typedef for the lattice-type. We don't need the full particle-set. More...

Public Member Functions
	LRBasis (const ParticleLayout &ref)
virtual	~LRBasis ()=default
int	NumBasisElem () const
virtual mRealType	h (int n, mRealType r) const =0
virtual mRealType	hintr2 (int n) const =0
virtual mRealType	dh_dr (int n, mRealType r) const
virtual mRealType	c (int m, mRealType k) const =0
virtual mRealType	dc_dk (int m, mRealType k) const
mRealType	df (int m, mRealType r) const
mRealType	f (mRealType r, const std::vector< mRealType > &coefs) const
	$f(r,{tn})$ returns the value of $ t_n*h_{ n}(r)$ r is radial position (scalar) std::vector<RealType> coefs are the {tn} optimized breakup coefficients. More...
mRealType	df_dr (mRealType r, const std::vector< mRealType > &coefs) const
mRealType	fk (mRealType k, const std::vector< mRealType > coefs) const
mRealType	dfk_dk (mRealType k, const std::vector< mRealType > coefs) const
virtual void	set_rc (mRealType rc)=0
mRealType	get_rc () const
mRealType	get_CellVolume () const
void	set_Lattice (const ParticleLayout &ref)
const ParticleLayout &	get_Lattice () const

Public Attributes
DECLARE_COULOMB_TYPES int	BasisSize
	size of the basis elements More...
mRealType	m_rc
	Real-space cutoff for short-range part. More...
ParticleLayout	Lattice

Detailed Description

Base-class for long-range breakups.

Contains 3 important functions: c(n,k), h(n,r), hintr2(r) which evaluate the n'th basis function at k or r.

Definition at line 33 of file LRBasis.h.

Member Typedef Documentation

ParticleLayout

using ParticleLayout = ParticleSet::ParticleLayout

Typedef for the lattice-type. We don't need the full particle-set.

Definition at line 43 of file LRBasis.h.

Constructor & Destructor Documentation

LRBasis()

LRBasis ( const ParticleLayout &  ref )

inline

Definition at line 50 of file LRBasis.h.

                                     : m_rc(0.0), Lattice(ref)
  { /*Do nothing*/
  }

~LRBasis()

virtual ~LRBasis ( )

virtualdefault

Member Function Documentation

c()

virtual mRealType c ( int  m, mRealType  k  ) const

pure virtual

Implemented in LPQHISRCoulombBasis, and LPQHIBasis.

Referenced by LRBasis::fk().

dc_dk()

virtual mRealType dc_dk ( int  m, mRealType  k  ) const

inlinevirtual

Reimplemented in LPQHISRCoulombBasis.

Definition at line 65 of file LRBasis.h.

Referenced by LRBasis::dfk_dk().

{ return 0.0; };

df()

mRealType df ( int  m, mRealType  r  ) const

inline

Definition at line 71 of file LRBasis.h.

References LRBasis::dh_dr(), and qmcplusplus::Units::distance::m.

Referenced by LRBasis::df_dr().

{ return dh_dr(m, r); };

df_dr()

mRealType df_dr ( mRealType  r, const std::vector< mRealType > &  coefs  ) const

inline

Definition at line 104 of file LRBasis.h.

References LRBasis::df(), LRBasis::dh_dr(), and qmcplusplus::n.

  {
    mRealType df = 0.0;
    //RealType df = myFunc.df(r, rinv);
    for (int n = 0; n < coefs.size(); n++)
      df += coefs[n] * dh_dr(n, r);
    return df;
  }

dfk_dk()

mRealType dfk_dk ( mRealType  k, const std::vector< mRealType >  coefs  ) const

inline

Definition at line 140 of file LRBasis.h.

References LRBasis::dc_dk(), and qmcplusplus::n.

  {
    mRealType dfk = 0.0;
    for (int n = 0; n < coefs.size(); n++)
      dfk += coefs[n] * dc_dk(n, k);
    return dfk;
  }

dh_dr()

virtual mRealType dh_dr ( int  n, mRealType  r  ) const

inlinevirtual

Reimplemented in LPQHISRCoulombBasis, and LPQHIBasis.

Definition at line 61 of file LRBasis.h.

Referenced by LRBasis::df(), and LRBasis::df_dr().

{ return 0.0; };

f()

mRealType f ( mRealType  r, const std::vector< mRealType > &  coefs  ) const

inline

$f(r,{tn})$ returns the value of $ t_n*h_{ n}(r)$ r is radial position (scalar) std::vector<RealType> coefs are the {tn} optimized breakup coefficients.

Definition at line 86 of file LRBasis.h.

References LRBasis::h(), and qmcplusplus::n.

  {
    mRealType f = 0.0;
    //RealType df = myFunc.df(r, rinv);
    for (int n = 0; n < coefs.size(); n++)
      f += coefs[n] * h(n, r);
    return f;
  }

fk()

mRealType fk ( mRealType  k, const std::vector< mRealType >  coefs  ) const

inline

Definition at line 123 of file LRBasis.h.

References LRBasis::c(), and qmcplusplus::n.

  {
    mRealType fk = 0.0;
    for (int n = 0; n < coefs.size(); n++)
      fk += coefs[n] * c(n, k);
    return fk;
  }

get_CellVolume()

mRealType get_CellVolume ( ) const

inline

Definition at line 151 of file LRBasis.h.

References CrystalLattice< T, D >::Volume.

{ return Lattice.Volume; }

get_Lattice()

const ParticleLayout& get_Lattice ( ) const

inline

Definition at line 153 of file LRBasis.h.

References LRBasis::Lattice.

{ return Lattice; }

get_rc()

mRealType get_rc ( ) const

inline

Definition at line 150 of file LRBasis.h.

References LRBasis::m_rc.

{ return m_rc; }

h()

virtual mRealType h ( int  n, mRealType  r  ) const

pure virtual

Implemented in LPQHISRCoulombBasis, and LPQHIBasis.

Referenced by LRBasis::f().

hintr2()

virtual mRealType hintr2 ( int  n ) const

pure virtual

Implemented in LPQHISRCoulombBasis, and LPQHIBasis.

NumBasisElem()

int NumBasisElem ( ) const

inline

Definition at line 56 of file LRBasis.h.

References LRBasis::BasisSize.

{ return BasisSize; }

set_Lattice()

void set_Lattice ( const ParticleLayout &  ref )

inline

Definition at line 152 of file LRBasis.h.

{ Lattice = ref; }

set_rc()

virtual void set_rc ( mRealType  rc )

pure virtual

Implemented in LPQHISRCoulombBasis, and LPQHIBasis.

Member Data Documentation

BasisSize

DECLARE_COULOMB_TYPES int BasisSize

size of the basis elements

Definition at line 38 of file LRBasis.h.

Referenced by LPQHIBasis::LPQHIBasis(), LPQHISRCoulombBasis::LPQHISRCoulombBasis(), LRBasis::NumBasisElem(), LPQHIBasis::set_NumKnots(), and LPQHISRCoulombBasis::set_NumKnots().

Lattice

ParticleLayout Lattice

Definition at line 46 of file LRBasis.h.

Referenced by LRBasis::get_Lattice().

m_rc

mRealType m_rc

Real-space cutoff for short-range part.

Definition at line 40 of file LRBasis.h.

Referenced by LPQHIBasis::dh_dr(), LPQHISRCoulombBasis::dh_dr(), LRBasis::get_rc(), LPQHIBasis::h(), LPQHISRCoulombBasis::h(), LPQHIBasis::LPQHIBasis(), LPQHISRCoulombBasis::LPQHISRCoulombBasis(), LPQHISRCoulombBasis::rh(), LPQHIBasis::set_NumKnots(), LPQHISRCoulombBasis::set_NumKnots(), LPQHIBasis::set_rc(), and LPQHISRCoulombBasis::set_rc().

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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/LongRange/LRBasis.h