Inheritance diagram for EwaldHandler3D:

Collaboration diagram for EwaldHandler3D:

Public Member Functions
	EwaldHandler3D (ParticleSet &ref, mRealType kc_in=-1.0)
	Constructor. More...

	EwaldHandler3D (const EwaldHandler3D &aLR, ParticleSet &ref)
	"copy" constructor More...

LRHandlerBase *	makeClone (ParticleSet &ref) const override
	make clone More...

void	initBreakup (ParticleSet &ref) override

void	Breakup (ParticleSet &ref, mRealType rs_in) override

void	resetTargetParticleSet (ParticleSet &ref) override

mRealType	evaluate (mRealType r, mRealType rinv) const override

mRealType	evaluateLR (mRealType r) const override
	evaluate the contribution from the long-range part for for spline More...

mRealType	evaluateSR_k0 () const override
	evaluate $v_{s}(k=0) = \frac{4\pi}{V}\int_0^{r_c} r^2 v_s(r) dr$ More...

mRealType	evaluate_vlr_k (mRealType k) const override

mRealType	evaluateLR_r0 () const override
	evaluate for the self-interaction term More...

mRealType	srDf (mRealType r, mRealType rinv) const override
	evaluate the first derivative of the short range part at r More...

mRealType	lrDf (mRealType r) const override
	evaluate the first derivative of the long range part (in real space) at r More...

void	fillFk (const KContainer &KList)

void	fillYkgstrain (const KContainer &KList)

void	filldFk_dk (const KContainer &KList)

SymTensor< mRealType, OHMMS_DIM >	evaluateLR_dstrain (TinyVector< pRealType, OHMMS_DIM > k, pRealType kmag) const override

SymTensor< mRealType, OHMMS_DIM >	evaluateSR_dstrain (TinyVector< pRealType, OHMMS_DIM > r, pRealType rmag) const override

SymTensor< mRealType, OHMMS_DIM >	evaluateSR_k0_dstrain () const override

mRealType	evaluateLR_r0_dstrain (int i, int j) const

SymTensor< mRealType, OHMMS_DIM >	evaluateLR_r0_dstrain () const override
	These functions return the strain derivatives of all corresponding quantities in total energy. More...

Public Member Functions inherited from LRHandlerBase
	LRHandlerBase (mRealType kc)

virtual	~LRHandlerBase ()=default

mRealType	get_rc () const

mRealType	get_kc () const

mRealType	evaluate_w_sk (const std::vector< int > &kshell, const pRealType *restrict sk) const

mRealType	evaluate (const std::vector< int > &kshell, const pRealType restrict rk1_r, const pRealType restrict rk1_i, const pRealType restrict rk2_r, const pRealType restrict rk2_i) const
	evaluate $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$ More...

virtual mRealType	evaluate_slab (pRealType z, const std::vector< int > &kshell, const pRealType restrict rk1_r, const pRealType restrict rk1_i, const pRealType restrict rk2_r, const pRealType restrict rk2_i) const
	Evaluate the long-range potential with the open BC for the D-1 direction. More...

void	evaluateGrad (const ParticleSet &A, const ParticleSet &B, int specB, std::vector< pRealType > &Zat, std::vector< TinyVector< pRealType, OHMMS_DIM >> &grad1) const
	evaluate $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$ and $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$ More...

SymTensor< pRealType, OHMMS_DIM >	evaluateStress (const std::vector< int > &kshell, const pRealType rhokA_r, const pRealType rhokA_i, const pRealType rhokB_r, const pRealType rhokB_i) const
	FIX_PRECISION. More...

Public Attributes
int	SuperCellEnum
	type of supercell More...

mRealType	Sigma
	Related to the Gaussian width: $v_l = v(r)erf(\sigma r)$ . More...

mRealType	Volume
	Volume of the supercell. More...

mRealType	Area
	Area of the supercell: always z is the slab direction. More...

TinyVector< mRealType, 4 >	PreFactors

std::vector< mRealType >	kMag
	store \|k\| More...

Public Attributes inherited from LRHandlerBase
DECLARE_COULOMB_TYPES int	MaxKshell
	Maxkimum Kshell for the given Kc. More...

mRealType	LR_kc
	Maximum k cutoff. More...

mRealType	LR_rc
	Maximum r cutoff. More...

Vector< mRealType >	Fk
	Fourier component for all the k-point. More...

Vector< mRealType >	Fkg
	Fourier component of the LR part, fit to optimize the gradients. More...

std::vector< SymTensor< mRealType, OHMMS_DIM > >	dFk_dstrain
	Fourier component of the LR part of strain tensor, by optimized breakup. More...

Vector< mRealType >	Fkgstrain
	Vector of df_k/dk, fit as to optimize strains. More...

Vector< mRealType >	Fk_symm
	Fourier component for each k-shell. More...

std::vector< mRealType >	coefs
	Fourier component for each k-shell Coefficient. More...

std::vector< mRealType >	gcoefs
	Coefficient for gradient fit. More...

std::vector< mRealType >	gstraincoefs
	Coefficient for strain fit. More...

Private Member Functions
mRealType	evalYkgstrain (mRealType k) const

mRealType	evaldYkgstrain (mRealType k) const

Additional Inherited Members
Protected Attributes inherited from LRHandlerBase
std::string	ClassName

Detailed Description

Definition at line 27 of file EwaldHandler3D.h.

Constructor & Destructor Documentation

◆ EwaldHandler3D() [1/2]

EwaldHandler3D	(	ParticleSet &	ref,
		mRealType	kc_in = `-1.0`
	)

inline

Constructor.

Definition at line 43 of file EwaldHandler3D.h.

References LRHandlerBase::ClassName, ParticleSet::getLattice(), LRHandlerBase::LR_kc, and EwaldHandler3D::Sigma.

Referenced by EwaldHandler3D::makeClone().

                                                            : LRHandlerBase(kc_in)
   {
     LRHandlerBase::ClassName = "EwaldHandler3D";
     Sigma = LR_kc = ref.getLattice().LR_kc;
   }

◆ EwaldHandler3D() [2/2]

EwaldHandler3D	(	const EwaldHandler3D &	aLR,
		ParticleSet &	ref
	)

"copy" constructor

Parameters

aLR	LRHandlerTemp
ref	Particleset

Copy the content of aLR References to ParticleSet or ParticleLayoutout_t are not copied.

Definition at line 48 of file EwaldHandler3D.cpp.

References EwaldHandler3D::SuperCellEnum.

     : LRHandlerBase(aLR), Sigma(aLR.Sigma), Volume(aLR.Volume), Area(aLR.Area), PreFactors(aLR.PreFactors)
 {
   SuperCellEnum = aLR.SuperCellEnum;
 }

Member Function Documentation

◆ Breakup()

void Breakup	(	ParticleSet &	ref,
		mRealType	rs_in
	)

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 62 of file EwaldHandler3D.h.

References EwaldHandler3D::initBreakup().

62 { initBreakup(ref); }

qmcplusplus::EwaldHandler3D::initBreakup

void initBreakup(ParticleSet &ref) override

Definition: EwaldHandler3D.cpp:17

◆ evaldYkgstrain()

mRealType evaldYkgstrain ( mRealType k ) const

inlineprivate

Definition at line 193 of file EwaldHandler3D.h.

References qmcplusplus::exp(), norm(), EwaldHandler3D::Sigma, and EwaldHandler3D::Volume.

Referenced by EwaldHandler3D::evaluateLR_dstrain().

   {
     mRealType norm   = 4.0 * M_PI / Volume;
     mRealType denom  = 4.0 * Sigma * Sigma;
     mRealType sigma2 = Sigma * Sigma;
     mRealType k2     = k * k;
     return -norm * std::exp(-k2 / denom) * (denom + k2) / (k * k2 * 2.0 * sigma2);
   }

◆ evaluate()

mRealType evaluate	(	mRealType	r,
		mRealType	rinv
	)		const

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 66 of file EwaldHandler3D.h.

References EwaldHandler3D::Sigma.

Referenced by qmcplusplus::TEST_CASE().

66 { return erfc(r * Sigma) * rinv; }

qmcplusplus::EwaldHandler3D::Sigma

mRealType Sigma

Related to the Gaussian width: .

Definition: EwaldHandler3D.h:33

◆ evaluate_vlr_k()

EwaldHandler3D::mRealType evaluate_vlr_k ( mRealType k ) const

overridevirtual

Implements LRHandlerBase.

Definition at line 82 of file EwaldHandler3D.cpp.

References qmcplusplus::exp(), EwaldHandler3D::Sigma, and EwaldHandler3D::Volume.

 {
   mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
   mRealType knorm  = 4 * M_PI / Volume;
   mRealType k2     = k * k;
   return knorm * std::exp(-k2 * kgauss) / k2;
 }

◆ evaluateLR()

mRealType evaluateLR ( mRealType r ) const

inlineoverridevirtual

evaluate the contribution from the long-range part for for spline

Implements LRHandlerBase.

Definition at line 70 of file EwaldHandler3D.h.

References EwaldHandler3D::Sigma.

Referenced by qmcplusplus::TEST_CASE().

70 { return erf(r * Sigma) / r; }

qmcplusplus::EwaldHandler3D::Sigma

mRealType Sigma

Related to the Gaussian width: .

Definition: EwaldHandler3D.h:33

◆ evaluateLR_dstrain()

SymTensor<mRealType, OHMMS_DIM> evaluateLR_dstrain	(	TinyVector< pRealType, OHMMS_DIM >	k,
		pRealType	kmag
	)		const

inlineoverridevirtual

Reimplemented from LRHandlerBase.

Definition at line 128 of file EwaldHandler3D.h.

References EwaldHandler3D::evaldYkgstrain(), EwaldHandler3D::evalYkgstrain(), and OHMMS_DIM.

Referenced by EwaldHandler3D::filldFk_dk().

   {
     SymTensor<mRealType, OHMMS_DIM> deriv_tensor = 0;
 
     for (int dim1 = 0; dim1 < OHMMS_DIM; dim1++)
       for (int dim2 = dim1; dim2 < OHMMS_DIM; dim2++)
       {
         deriv_tensor(dim1, dim2) =
             -evaldYkgstrain(kmag) * k[dim1] * k[dim2] / kmag; //- evaldFk_dk(kmag)*k[dim1]*k[dim2]/kmag ;
 
         if (dim1 == dim2)
           deriv_tensor(dim1, dim2) -= evalYkgstrain(kmag); //+ derivconst;
       }
 
 
     return deriv_tensor;
   }

◆ evaluateLR_r0()

mRealType evaluateLR_r0 ( ) const

inlineoverridevirtual

evaluate $ v_s(r=0) $ for the self-interaction term

Reimplemented from LRHandlerBase.

Definition at line 80 of file EwaldHandler3D.h.

References EwaldHandler3D::Sigma, and qmcplusplus::sqrt().

80 { return 2.0 * Sigma / std::sqrt(M_PI); }

qmcplusplus::EwaldHandler3D::Sigma

mRealType Sigma

Related to the Gaussian width: .

Definition: EwaldHandler3D.h:33

qmcplusplus::sqrt

MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)

Definition: OhmmsVectorOperators.h:136

◆ evaluateLR_r0_dstrain() [1/2]

mRealType evaluateLR_r0_dstrain	(	int	i,
		int	j
	)		const

inline

Definition at line 176 of file EwaldHandler3D.h.

176 { return 0.0; }

◆ evaluateLR_r0_dstrain() [2/2]

SymTensor<mRealType, OHMMS_DIM> evaluateLR_r0_dstrain ( ) const

inlineoverridevirtual

These functions return the strain derivatives of all corresponding quantities in total energy.

See documentation (forthcoming).

Reimplemented from LRHandlerBase.

Definition at line 178 of file EwaldHandler3D.h.

   {
     SymTensor<mRealType, OHMMS_DIM> stress;
     return stress;
   }

◆ evaluateSR_dstrain()

SymTensor<mRealType, OHMMS_DIM> evaluateSR_dstrain	(	TinyVector< pRealType, OHMMS_DIM >	r,
		pRealType	rmag
	)		const

inlineoverridevirtual

Reimplemented from LRHandlerBase.

Definition at line 148 of file EwaldHandler3D.h.

References OHMMS_DIM, and EwaldHandler3D::srDf().

   {
     SymTensor<mRealType, OHMMS_DIM> deriv_tensor = 0;
 
     mRealType Sr_r = srDf(rmag, 1.0 / mRealType(rmag)) / mRealType(rmag);
 
     for (int dim1 = 0; dim1 < OHMMS_DIM; dim1++)
     {
       for (int dim2 = dim1; dim2 < OHMMS_DIM; dim2++)
       {
         deriv_tensor(dim1, dim2) = r[dim1] * r[dim2] * Sr_r;
       }
     }
 
     return deriv_tensor;
   }

◆ evaluateSR_k0()

mRealType evaluateSR_k0 ( ) const

inlineoverridevirtual

evaluate $v_{s}(k=0) = \frac{4\pi}{V}\int_0^{r_c} r^2 v_s(r) dr$

Reimplemented from LRHandlerBase.

Definition at line 72 of file EwaldHandler3D.h.

References EwaldHandler3D::Sigma, and EwaldHandler3D::Volume.

   {
     mRealType v0 = M_PI / Sigma / Sigma / Volume;
     return v0;
   }

◆ evaluateSR_k0_dstrain()

SymTensor<mRealType, OHMMS_DIM> evaluateSR_k0_dstrain ( ) const

inlineoverridevirtual

Reimplemented from LRHandlerBase.

Definition at line 166 of file EwaldHandler3D.h.

References OHMMS_DIM, EwaldHandler3D::Sigma, and EwaldHandler3D::Volume.

   {
     mRealType v0 = -M_PI / Sigma / Sigma / Volume;
     SymTensor<mRealType, OHMMS_DIM> stress;
     for (int i = 0; i < OHMMS_DIM; i++)
       stress(i, i) = v0;
 
     return stress;
   }

◆ evalYkgstrain()

mRealType evalYkgstrain ( mRealType k ) const

inlineprivate

Definition at line 185 of file EwaldHandler3D.h.

References qmcplusplus::exp(), norm(), EwaldHandler3D::Sigma, and EwaldHandler3D::Volume.

Referenced by EwaldHandler3D::evaluateLR_dstrain(), and EwaldHandler3D::fillYkgstrain().

   {
     mRealType norm  = 4.0 * M_PI / Volume;
     mRealType denom = 4.0 * Sigma * Sigma;
     mRealType k2    = k * k;
     return norm * std::exp(-k2 / denom) / k2;
   }

◆ filldFk_dk()

void filldFk_dk ( const KContainer & KList )

inline

Definition at line 117 of file EwaldHandler3D.h.

References LRHandlerBase::dFk_dstrain, EwaldHandler3D::evaluateLR_dstrain(), KContainer::kpts_cart, KContainer::ksq, and qmcplusplus::sqrt().

Referenced by EwaldHandler3D::initBreakup().

   {
     dFk_dstrain.resize(KList.kpts_cart.size());
 
     for (int ki = 0; ki < dFk_dstrain.size(); ki++)
     {
       dFk_dstrain[ki] = evaluateLR_dstrain(KList.kpts_cart[ki], std::sqrt(KList.ksq[ki]));
     }
   }

◆ fillFk()

void fillFk ( const KContainer & KList )

Definition at line 54 of file EwaldHandler3D.cpp.

References qmcplusplus::app_log(), qmcplusplus::exp(), LRHandlerBase::Fk, LRHandlerBase::Fk_symm, LRHandlerBase::Fkg, EwaldHandler3D::kMag, KContainer::kpts_cart, KContainer::kshell, KContainer::ksq, LRHandlerBase::MaxKshell, EwaldHandler3D::PreFactors, Vector< T, Alloc >::resize(), EwaldHandler3D::Sigma, Vector< T, Alloc >::size(), and EwaldHandler3D::Volume.

Referenced by EwaldHandler3D::initBreakup().

 {
   Fk.resize(KList.kpts_cart.size());
   Fkg.resize(KList.kpts_cart.size());
   const std::vector<int>& kshell(KList.kshell);
 
   MaxKshell = kshell.size() - 1;
 
   Fk_symm.resize(MaxKshell);
   kMag.resize(MaxKshell);
   mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
   mRealType knorm  = 4 * M_PI / Volume;
   for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
   {
     mRealType t2e = KList.ksq[ki] * kgauss;
     mRealType uk  = knorm * std::exp(-t2e) / KList.ksq[ki];
     Fk_symm[ks]   = uk;
     while (ki < KList.kshell[ks + 1] && ki < Fk.size())
       Fk[ki++] = uk;
   }
 
   for (int ki = 0; ki < Fk.size(); ki++)
     Fkg[ki] = Fk[ki];
 
   PreFactors[3] = 0.0;
   app_log().flush();
 }

◆ fillYkgstrain()

void fillYkgstrain ( const KContainer & KList )

inline

Definition at line 104 of file EwaldHandler3D.h.

References EwaldHandler3D::evalYkgstrain(), LRHandlerBase::Fkgstrain, KContainer::kpts_cart, KContainer::kshell, KContainer::ksq, LRHandlerBase::MaxKshell, Vector< T, Alloc >::resize(), Vector< T, Alloc >::size(), and qmcplusplus::sqrt().

Referenced by EwaldHandler3D::initBreakup().

   {
     Fkgstrain.resize(KList.kpts_cart.size());
     const std::vector<int>& kshell(KList.kshell);
     MaxKshell = kshell.size() - 1;
     for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
     {
       mRealType uk = evalYkgstrain(std::sqrt(KList.ksq[ki]));
       while (ki < KList.kshell[ks + 1] && ki < Fkgstrain.size())
         Fkgstrain[ki++] = uk;
     }
   }

◆ initBreakup()

void initBreakup ( ParticleSet & ref )

overridevirtual

Implements LRHandlerBase.

Definition at line 17 of file EwaldHandler3D.cpp.

References qmcplusplus::app_log(), EwaldHandler3D::filldFk_dk(), EwaldHandler3D::fillFk(), EwaldHandler3D::fillYkgstrain(), ParticleSet::getLattice(), ParticleSet::getSimulationCell(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, EwaldHandler3D::PreFactors, EwaldHandler3D::Sigma, qmcplusplus::sqrt(), EwaldHandler3D::SuperCellEnum, and EwaldHandler3D::Volume.

Referenced by EwaldHandler3D::Breakup(), and qmcplusplus::TEST_CASE().

 {
   SuperCellEnum = ref.getLattice().SuperCellEnum;
   LR_rc         = ref.getLattice().LR_rc;
   LR_kc         = ref.getLattice().LR_kc;
 
   //  Sigma=3.5;
   //We provide two means of choosing sigma here...
   //
   //This condition on Sigma is based on the real space cutoff of the potential at r_c for the potential.
   //while(erfc(Sigma)/LR_rc>1e-10)
   //
   //This condition on Sigma is based on the magnitude of the force at r_c for the potential.
   // while( (erfc(Sigma)+std::exp(-Sigma*Sigma)*2*Sigma/std::sqrt(M_PI))/LR_rc/LR_rc>1e-14)
   //  {
   //    Sigma+=0.1;
   //  }
   //
   //  app_log() << "   EwaldHandler3D Sigma/LR_rc = " << Sigma ;
   //  Sigma/=ref.getLattice().LR_rc;
 
   //This heuristic for choosing Sigma is from the 1992 Natoli Ceperley Optimized Breakup Paper.
   Sigma = std::sqrt(LR_kc / (2.0 * LR_rc));
   app_log() << "  Sigma=" << Sigma << std::endl;
   Volume     = ref.getLattice().Volume;
   PreFactors = 0.0;
   fillFk(ref.getSimulationCell().getKLists());
   fillYkgstrain(ref.getSimulationCell().getKLists());
   filldFk_dk(ref.getSimulationCell().getKLists());
 }

◆ lrDf()

mRealType lrDf ( mRealType r ) const

inlineoverridevirtual

evaluate the first derivative of the long range part (in real space) at r

Parameters

r radius

Reimplemented from LRHandlerBase.

Definition at line 96 of file EwaldHandler3D.h.

References qmcplusplus::exp(), EwaldHandler3D::Sigma, and qmcplusplus::sqrt().

Referenced by qmcplusplus::TEST_CASE().

   {
     mRealType rinv = 1.0 / r;
     return 2.0 * Sigma * std::exp(-Sigma * Sigma * r * r) / (std::sqrt(M_PI) * r) - erf(Sigma * r) * rinv * rinv;
   }

◆ makeClone()

LRHandlerBase* makeClone ( ParticleSet & ref ) const

inlineoverridevirtual

make clone

Implements LRHandlerBase.

Definition at line 58 of file EwaldHandler3D.h.

References EwaldHandler3D::EwaldHandler3D().

58 { return new EwaldHandler3D(*this, ref); }

qmcplusplus::EwaldHandler3D::EwaldHandler3D

EwaldHandler3D(ParticleSet &ref, mRealType kc_in=-1.0)

Constructor.

Definition: EwaldHandler3D.h:43

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & ref )

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 64 of file EwaldHandler3D.h.

64 {}

◆ srDf()

mRealType srDf	(	mRealType	r,
		mRealType	rinv
	)		const

inlineoverridevirtual

evaluate the first derivative of the short range part at r

Parameters

r	radius
rinv	1/r

Implements LRHandlerBase.

Definition at line 87 of file EwaldHandler3D.h.

References qmcplusplus::exp(), EwaldHandler3D::Sigma, and qmcplusplus::sqrt().

Referenced by EwaldHandler3D::evaluateSR_dstrain(), and qmcplusplus::TEST_CASE().

   {
     return -2.0 * Sigma * std::exp(-Sigma * Sigma * r * r) / (std::sqrt(M_PI) * r) - erfc(Sigma * r) * rinv * rinv;
   }

Member Data Documentation

◆ Area

mRealType Area

Area of the supercell: always z is the slab direction.

Definition at line 37 of file EwaldHandler3D.h.

◆ kMag

std::vector<mRealType> kMag

store |k|

Definition at line 41 of file EwaldHandler3D.h.

Referenced by EwaldHandler3D::fillFk().

◆ PreFactors

TinyVector<mRealType, 4> PreFactors

Definition at line 39 of file EwaldHandler3D.h.

Referenced by EwaldHandler3D::fillFk(), and EwaldHandler3D::initBreakup().

◆ Sigma

mRealType Sigma

Related to the Gaussian width: $v_l = v(r)erf(\sigma r)$ .

Definition at line 33 of file EwaldHandler3D.h.

Referenced by EwaldHandler3D::evaldYkgstrain(), EwaldHandler3D::evaluate(), EwaldHandler3D::evaluate_vlr_k(), EwaldHandler3D::evaluateLR(), EwaldHandler3D::evaluateLR_r0(), EwaldHandler3D::evaluateSR_k0(), EwaldHandler3D::evaluateSR_k0_dstrain(), EwaldHandler3D::evalYkgstrain(), EwaldHandler3D::EwaldHandler3D(), EwaldHandler3D::fillFk(), EwaldHandler3D::initBreakup(), EwaldHandler3D::lrDf(), EwaldHandler3D::srDf(), and qmcplusplus::TEST_CASE().

◆ SuperCellEnum

int SuperCellEnum

type of supercell

Definition at line 31 of file EwaldHandler3D.h.

Referenced by EwaldHandler3D::EwaldHandler3D(), and EwaldHandler3D::initBreakup().

◆ Volume

mRealType Volume

Volume of the supercell.

Definition at line 35 of file EwaldHandler3D.h.

Referenced by EwaldHandler3D::evaldYkgstrain(), EwaldHandler3D::evaluate_vlr_k(), EwaldHandler3D::evaluateSR_k0(), EwaldHandler3D::evaluateSR_k0_dstrain(), EwaldHandler3D::evalYkgstrain(), EwaldHandler3D::fillFk(), and EwaldHandler3D::initBreakup().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/EwaldHandler3D.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/EwaldHandler3D.cpp

Public Member Functions

Public Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ EwaldHandler3D() [1/2]

◆ EwaldHandler3D() [2/2]

Member Function Documentation

◆ Breakup()

◆ evaldYkgstrain()

◆ evaluate()

◆ evaluate_vlr_k()

◆ evaluateLR()

◆ evaluateLR_dstrain()

◆ evaluateLR_r0()

◆ evaluateLR_r0_dstrain() [1/2]

◆ evaluateLR_r0_dstrain() [2/2]

◆ evaluateSR_dstrain()

◆ evaluateSR_k0()

◆ evaluateSR_k0_dstrain()

◆ evalYkgstrain()

◆ filldFk_dk()

◆ fillFk()

◆ fillYkgstrain()

◆ initBreakup()

◆ lrDf()

◆ makeClone()

◆ resetTargetParticleSet()

◆ srDf()

Member Data Documentation

◆ Area

◆ kMag

◆ PreFactors

◆ Sigma

◆ SuperCellEnum

◆ Volume