A derivative of LRBasis class to provide the functionality of the LPQHI basis. More...

Inheritance diagram for LPQHIBasis:

Collaboration diagram for LPQHIBasis:

Public Member Functions
	LPQHIBasis (const LPQHIBasis &b, const ParticleLayout &ref)

mRealType	get_delta () const

void	set_NumKnots (int n)

void	set_rc (mRealType rc) override

mRealType	h (int n, mRealType r) const override

mRealType	dh_dr (int n, mRealType r) const override

mRealType	hintr2 (int n) const override

mRealType	c (int n, mRealType k) const override

	LPQHIBasis (const ParticleLayout &ref)

Public Member Functions inherited from LRBasis
	LRBasis (const ParticleLayout &ref)

virtual	~LRBasis ()=default

int	NumBasisElem () const

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

mRealType	get_rc () const

mRealType	get_CellVolume () const

void	set_Lattice (const ParticleLayout &ref)

const ParticleLayout &	get_Lattice () const

Private Member Functions
std::complex< mRealType >	Eplus (int i, mRealType k, int n) const

std::complex< mRealType >	Eminus (int i, mRealType k, int n) const

mRealType	Dplus (int i, mRealType k, int n) const

mRealType	Dminus (int i, mRealType k, int n) const

Private Attributes
int	NumKnots

mRealType	delta

mRealType	deltainv

Matrix< mRealType >	S

Matrix< mRealType >	S1

Matrix< mRealType >	S2

mRealType	Mfactor [3]

std::vector< mRealType >	tvec

Additional Inherited Members
Public Types inherited from LRBasis
using	ParticleLayout = ParticleSet::ParticleLayout
	Typedef for the lattice-type. We don't need the full particle-set. More...

Public Attributes inherited from LRBasis
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

A derivative of LRBasis class to provide the functionality of the LPQHI basis.

Based on code by Ken Esler from PIM.

Definition at line 28 of file LPQHIBasis.h.

Constructor & Destructor Documentation

◆ LPQHIBasis() [1/2]

LPQHIBasis	(	const LPQHIBasis &	b,
		const ParticleLayout &	ref
	)

inline

Definition at line 46 of file LPQHIBasis.h.

References LRBasis::BasisSize, LRBasis::m_rc, and LPQHIBasis::Mfactor.

       : LRBasis(ref),
         NumKnots(b.NumKnots),
         delta(b.delta),
         deltainv(b.deltainv),
         S(b.S),
         S1(b.S1),
         S2(b.S2),
         tvec(b.tvec)
   {
     Mfactor[0] = 1.0;
     Mfactor[1] = -1.0;
     Mfactor[2] = 1.0;
     BasisSize  = b.BasisSize;
     m_rc       = b.m_rc;
   }

◆ LPQHIBasis() [2/2]

LPQHIBasis ( const ParticleLayout & ref )

inline

Definition at line 144 of file LPQHIBasis.h.

References LPQHIBasis::Mfactor, Matrix< T, Alloc >::resize(), LPQHIBasis::S, and LPQHIBasis::S1.

                                         : LRBasis(ref), NumKnots(0), delta(0.0)
   {
     S.resize(3, 6);
     S(0, 0) = 1.0;
     S(0, 1) = 0.0;
     S(0, 2) = 0.0;
     S(0, 3) = -10.0;
     S(0, 4) = 15.0;
     S(0, 5) = -6.0;
     S(1, 0) = 0.0;
     S(1, 1) = 1.0;
     S(1, 2) = 0.0;
     S(1, 3) = -6.0;
     S(1, 4) = 8.0;
     S(1, 5) = -3.0;
     S(2, 0) = 0.0;
     S(2, 1) = 0.0;
     S(2, 2) = 0.5;
     S(2, 3) = -1.5;
     S(2, 4) = 1.5;
     S(2, 5) = -0.5;
     S1.resize(3, 5);
     for (int i = 0; i < 5; i++)
     {
       for (int j = 0; j < 3; j++)
       {
         S1(j, i) = static_cast<double>(i + 1.0) * S(j, i + 1);
       }
     }
     Mfactor[0] = 1.0;
     Mfactor[1] = -1.0;
     Mfactor[2] = 1.0;
   }

Member Function Documentation

◆ c()

LPQHIBasis::mRealType c	(	int	n,
		mRealType	k
	)		const

overridevirtual

Implements LRBasis.

Definition at line 139 of file LPQHIBasis.cpp.

References LPQHIBasis::Dminus(), LPQHIBasis::Dplus(), qmcplusplus::Units::distance::m, qmcplusplus::n, LPQHIBasis::NumKnots, LPQHIBasis::S, and sign().

 {
   int i         = m / 3;
   int alpha     = m - 3 * i;
   mRealType sum = 0.0;
   if (i == 0)
   {
     for (int n = 0; n <= 5; n++)
     {
       sum += S(alpha, n) * (Dplus(i, k, n));
     }
   }
   else if (i == (NumKnots - 1))
   {
     for (int n = 0; n <= 5; n++)
     {
       mRealType sign = ((alpha + n) & 1) ? -1.0 : 1.0;
       sum += S(alpha, n) * (Dminus(i, k, n) * sign);
     }
   }
   else
   {
     for (int n = 0; n <= 5; n++)
     {
       mRealType sign = ((alpha + n) & 1) ? -1.0 : 1.0;
       sum += S(alpha, n) * (Dplus(i, k, n) + Dminus(i, k, n) * sign);
     }
   }
   return (sum);
 }

◆ dh_dr()

mRealType dh_dr	(	int	n,
		mRealType	r
	)		const

inlineoverridevirtual

Reimplemented from LRBasis.

Definition at line 91 of file LPQHIBasis.h.

References LPQHIBasis::delta, LPQHIBasis::deltainv, LRBasis::m_rc, LPQHIBasis::Mfactor, omptarget::min(), qmcplusplus::n, and LPQHIBasis::S.

   {
     int i        = n / 3;
     int alpha    = n - 3 * i;
     mRealType ra = delta * (i - 1);
     mRealType rb = delta * i;
     mRealType rc = delta * (i + 1);
     rc           = std::min(m_rc, rc);
     const mRealType* restrict Sa(S[alpha]);
     if (r < ra || r > rc)
       return 0.0;
     if (r <= rb)
     {
       mRealType x = (rb - r) * deltainv;
       return -deltainv * Mfactor[alpha] * (Sa[1] + x * (2 * Sa[2] + x * (3 * Sa[3] + x * (4 * Sa[4] + x * 5 * Sa[5]))));
     }
     else
     {
       mRealType x = (r - rb) * deltainv;
       return deltainv * (Sa[1] + x * (2 * Sa[2] + x * (3 * Sa[3] + x * (4 * Sa[4] + x * 5 * Sa[5]))));
     }
   }

◆ Dminus()

LPQHIBasis::mRealType Dminus	(	int	i,
		mRealType	k,
		int	n
	)		const

inlineprivate

Definition at line 219 of file LPQHIBasis.cpp.

References LPQHIBasis::delta, LPQHIBasis::Eminus(), qmcplusplus::n, and CrystalLattice< T, D >::Volume.

Referenced by LPQHIBasis::c().

 {
   std::complex<mRealType> Z1 = Eminus(i, k, n + 1);
   std::complex<mRealType> Z2 = Eminus(i, k, n);
   return -4.0 * M_PI / (k * Lattice.Volume) * (delta * Z1.imag() + i * delta * Z2.imag());
 }

◆ Dplus()

LPQHIBasis::mRealType Dplus	(	int	i,
		mRealType	k,
		int	n
	)		const

inlineprivate

Definition at line 211 of file LPQHIBasis.cpp.

References LPQHIBasis::delta, LPQHIBasis::Eplus(), qmcplusplus::n, and CrystalLattice< T, D >::Volume.

Referenced by LPQHIBasis::c().

 {
   std::complex<mRealType> Z1 = Eplus(i, k, n + 1);
   std::complex<mRealType> Z2 = Eplus(i, k, n);
   return 4.0 * M_PI / (k * Lattice.Volume) * (delta * Z1.imag() + i * delta * Z2.imag());
 }

◆ Eminus()

std::complex< LPQHIBasis::mRealType > Eminus	(	int	i,
		mRealType	k,
		int	n
	)		const

inlineprivate

Definition at line 191 of file LPQHIBasis.cpp.

References qmcplusplus::cos(), LPQHIBasis::delta, qmcplusplus::n, sign(), and qmcplusplus::sin().

Referenced by LPQHIBasis::Dminus().

 {
   std::complex<mRealType> eye(0.0, 1.0);
   if (n == 0)
   {
     std::complex<mRealType> e1(cos(k * delta) - 1.0, -sin(k * delta));
     std::complex<mRealType> e2(cos(k * delta * i), sin(k * delta * i));
     return (-(eye / k) * e1 * e2);
   }
   else
   {
     std::complex<mRealType> t1, t2;
     mRealType sign = (n & 1) ? -1.0 : 1.0;
     t1             = sign * std::complex<mRealType>(cos(k * delta * (i - 1)), sin(k * delta * (i - 1)));
     t2             = -(mRealType)n / delta * Eminus(i, k, n - 1);
     return (-(eye / k) * (t1 + t2));
   }
 }

◆ Eplus()

std::complex< LPQHIBasis::mRealType > Eplus	(	int	i,
		mRealType	k,
		int	n
	)		const

inlineprivate

Definition at line 171 of file LPQHIBasis.cpp.

References qmcplusplus::cos(), LPQHIBasis::delta, qmcplusplus::n, and qmcplusplus::sin().

Referenced by LPQHIBasis::Dplus().

 {
   std::complex<mRealType> eye(0.0, 1.0);
   if (n == 0)
   {
     std::complex<mRealType> e1(cos(k * delta) - 1.0, sin(k * delta));
     std::complex<mRealType> e2(cos(k * delta * i), sin(k * delta * i));
     return (-(eye / k) * e1 * e2);
   }
   else
   {
     std::complex<mRealType> t1, t2;
     t1 = std::complex<mRealType>(cos(k * delta * (i + 1)), sin(k * delta * (i + 1)));
     t2 = -(mRealType)n / delta * Eplus(i, k, n - 1);
     ;
     return (-(eye / k) * (t1 + t2));
   }
 }

◆ get_delta()

mRealType get_delta ( ) const

inline

Definition at line 63 of file LPQHIBasis.h.

References LPQHIBasis::delta.

63 { return delta; }

qmcplusplus::LPQHIBasis::delta

mRealType delta

Definition: LPQHIBasis.h:32

◆ h()

mRealType h	(	int	n,
		mRealType	r
	)		const

inlineoverridevirtual

Implements LRBasis.

Definition at line 68 of file LPQHIBasis.h.

References LPQHIBasis::delta, LPQHIBasis::deltainv, LRBasis::m_rc, LPQHIBasis::Mfactor, omptarget::min(), qmcplusplus::n, and LPQHIBasis::S.

   {
     int i        = n / 3;
     int alpha    = n - 3 * i;
     mRealType ra = delta * (i - 1);
     mRealType rb = delta * i;
     mRealType rc = delta * (i + 1);
     rc           = std::min(m_rc, rc);
     const mRealType* restrict Sa(S[alpha]);
     if (r < ra || r > rc)
       return 0.0;
     if (r <= rb)
     {
       mRealType x = (rb - r) * deltainv;
       return Mfactor[alpha] * (Sa[0] + x * (Sa[1] + x * (Sa[2] + x * (Sa[3] + x * (Sa[4] + x * Sa[5])))));
     }
     else
     {
       mRealType x = (r - rb) * deltainv;
       return Sa[0] + x * (Sa[1] + x * (Sa[2] + x * (Sa[3] + x * (Sa[4] + x * Sa[5]))));
     }
   }

◆ hintr2()

LPQHIBasis::mRealType hintr2 ( int n ) const

overridevirtual

Implements LRBasis.

Definition at line 79 of file LPQHIBasis.cpp.

References LPQHIBasis::delta, qmcplusplus::n, LPQHIBasis::NumKnots, and LPQHIBasis::S.

 {
   int j                 = n / 3;
   int alpha             = n - 3 * j;
   mRealType deltap3     = delta * delta * delta;
   mRealType min1toalpha = 1.0;
   bool alphaeven        = true;
   //Constants above correct for alpha==0
   if (alpha == 1)
   {
     min1toalpha = -1.0;
     alphaeven   = false;
   }
   mRealType sum = 0.0;
   if (j == 0)
   {
     for (int i = 0; i <= 5; i++)
       sum += S(alpha, i) / (i + 3);
     sum *= deltap3;
   }
   else if (j == (NumKnots - 1))
   {
     mRealType prod1 = 1.0 / 3.0;
     mRealType prod2 = -j;
     mRealType prod3 = j * j;
     for (int i = 0; i <= 5; i++)
     {
       sum += S(alpha, i) * (prod1 + prod2 + prod3);
       prod1 *= (i + 3.0) / (i + 4.0);
       prod2 *= (i + 2.0) / (i + 3.0);
       prod3 *= (i + 1.0) / (i + 2.0);
     }
     sum *= deltap3 * min1toalpha;
   }
   else
   // expression for 0<j<M
   {
     if (alphaeven)
     {
       mRealType prod1 = 1.0 / 3.0;
       mRealType prod2 = j * j;
       for (int i = 0; i <= 5; i++)
       {
         sum += S(alpha, i) * (prod1 + prod2);
         prod1 *= (i + 3.0) / (i + 4.0); //Prepare for next cycle.
         prod2 *= (i + 1.0) / (i + 2.0); //Prepare for next cycle.
       }
       sum *= 2. * deltap3;
     }
     else
     {
       for (int i = 0; i <= 5; i++)
         sum += S(alpha, i) / (i + 2.0);
       sum *= deltap3 * 4. * j;
     }
   }
   return (sum);
 }

◆ set_NumKnots()

void set_NumKnots ( int n )

Definition at line 22 of file LPQHIBasis.cpp.

References LRBasis::BasisSize, LPQHIBasis::delta, LPQHIBasis::deltainv, LRBasis::m_rc, qmcplusplus::n, and LPQHIBasis::NumKnots.

 {
   assert(n > 1);
   NumKnots = n;
   if (m_rc != 0.0)
   {
     delta    = m_rc / (NumKnots - 1);
     deltainv = 1.0 / delta;
   }
   //set the BasisSize to 3*NumKnots
   BasisSize = 3 * NumKnots;
 }

◆ set_rc()

void set_rc ( mRealType rc )

overridevirtual

Implements LRBasis.

Definition at line 36 of file LPQHIBasis.cpp.

References LPQHIBasis::delta, LPQHIBasis::deltainv, LRBasis::m_rc, and LPQHIBasis::NumKnots.

 {
   m_rc = rc;
   if (NumKnots != 0)
   {
     delta    = m_rc / (NumKnots - 1);
     deltainv = 1.0 / delta;
   }
 }

Member Data Documentation

◆ delta

mRealType delta

private

Definition at line 32 of file LPQHIBasis.h.

Referenced by LPQHIBasis::dh_dr(), LPQHIBasis::Dminus(), LPQHIBasis::Dplus(), LPQHIBasis::Eminus(), LPQHIBasis::Eplus(), LPQHIBasis::get_delta(), LPQHIBasis::h(), LPQHIBasis::hintr2(), LPQHIBasis::set_NumKnots(), and LPQHIBasis::set_rc().

◆ deltainv

mRealType deltainv

private

Definition at line 32 of file LPQHIBasis.h.

Referenced by LPQHIBasis::dh_dr(), LPQHIBasis::h(), LPQHIBasis::set_NumKnots(), and LPQHIBasis::set_rc().

◆ Mfactor

mRealType Mfactor[3]

private

Definition at line 36 of file LPQHIBasis.h.

Referenced by LPQHIBasis::dh_dr(), LPQHIBasis::h(), and LPQHIBasis::LPQHIBasis().

◆ NumKnots

int NumKnots

private

Definition at line 31 of file LPQHIBasis.h.

Referenced by LPQHIBasis::c(), LPQHIBasis::hintr2(), LPQHIBasis::set_NumKnots(), and LPQHIBasis::set_rc().

◆ S

Matrix<mRealType> S

private

Definition at line 33 of file LPQHIBasis.h.

Referenced by LPQHIBasis::c(), LPQHIBasis::dh_dr(), LPQHIBasis::h(), LPQHIBasis::hintr2(), and LPQHIBasis::LPQHIBasis().

◆ S1

Matrix<mRealType> S1

private

Definition at line 34 of file LPQHIBasis.h.

Referenced by LPQHIBasis::LPQHIBasis().

◆ S2

Matrix<mRealType> S2

private

Definition at line 35 of file LPQHIBasis.h.

◆ tvec

std::vector<mRealType> tvec

private

Definition at line 37 of file LPQHIBasis.h.

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/LPQHIBasis.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/LPQHIBasis.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LPQHIBasis() [1/2]

◆ LPQHIBasis() [2/2]

Member Function Documentation

◆ c()

◆ dh_dr()

◆ Dminus()

◆ Dplus()

◆ Eminus()

◆ Eplus()

◆ get_delta()

◆ h()

◆ hintr2()

◆ set_NumKnots()

◆ set_rc()

Member Data Documentation

◆ delta

◆ deltainv

◆ Mfactor

◆ NumKnots

◆ S

◆ S1

◆ S2

◆ tvec