base class for LRHandlerTemp<FUNC,BASIS> and DummyLRHanlder<typename Func> More...

Inheritance diagram for LRHandlerBase:

Collaboration diagram for LRHandlerBase:

Public Member Functions
virtual mRealType	evaluate_vlr_k (mRealType k) const =0

	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...

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

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

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

virtual SymTensor< mRealType, OHMMS_DIM >	evaluateSR_k0_dstrain () const

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

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

virtual void	initBreakup (ParticleSet &ref)=0

virtual void	Breakup (ParticleSet &ref, mRealType rs_in)=0

virtual void	resetTargetParticleSet (ParticleSet &ref)=0

virtual mRealType	evaluate (mRealType r, mRealType rinv) const =0

virtual mRealType	evaluateLR (mRealType r) const =0

virtual mRealType	srDf (mRealType r, mRealType rinv) const =0

virtual mRealType	lrDf (mRealType r) const

virtual LRHandlerBase *	makeClone (ParticleSet &ref) const =0
	make clone More...

Public Attributes
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...

Protected Attributes
std::string	ClassName

Detailed Description

base class for LRHandlerTemp<FUNC,BASIS> and DummyLRHanlder<typename Func>

Definition at line 30 of file LRHandlerBase.h.

Constructor & Destructor Documentation

◆ LRHandlerBase()

LRHandlerBase ( mRealType kc )

inlineexplicit

Definition at line 63 of file LRHandlerBase.h.

63 : MaxKshell(0), LR_kc(kc), LR_rc(0), ClassName("LRHandlerBase") {}

qmcplusplus::LRHandlerBase::LR_kc

mRealType LR_kc

Maximum k cutoff.

Definition: LRHandlerBase.h:37

qmcplusplus::LRHandlerBase::MaxKshell

DECLARE_COULOMB_TYPES int MaxKshell

Maxkimum Kshell for the given Kc.

Definition: LRHandlerBase.h:35

qmcplusplus::LRHandlerBase::LR_rc

mRealType LR_rc

Maximum r cutoff.

Definition: LRHandlerBase.h:39

qmcplusplus::LRHandlerBase::ClassName

std::string ClassName

Definition: LRHandlerBase.h:204

◆ ~LRHandlerBase()

virtual ~LRHandlerBase ( )

virtualdefault

Member Function Documentation

◆ Breakup()

virtual void Breakup	(	ParticleSet &	ref,
		mRealType	rs_in
	)

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, EwaldHandlerQuasi2D, EwaldHandler3D, and EwaldHandler2D.

Referenced by BackflowBuilder::addRPA().

◆ evaluate() [1/2]

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

inline

evaluate $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$

Parameters

kshell	degeneracies of the vectors
rk1_r/i	starting address of $\rho^1_{{\bf k}}$
rk2_r/i	starting address of $\rho^2_{{\bf k}}$

Valid for the strictly ordered k and $F_{k}$ .

Definition at line 93 of file LRHandlerBase.h.

References LRHandlerBase::Fk_symm, and LRHandlerBase::MaxKshell.

Referenced by qmcplusplus::createSpline4RbyVs_temp(), qmcplusplus::createSpline4RbyVsDeriv_temp(), ShortRangePartAdapter< T >::f(), BackflowBuilder::makeShortRange_twoBody(), and ShortRangePartAdapter< T >::setRmax().

   {
     mRealType vk = 0.0;
     for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
     {
       mRealType u = 0;
       for (; ki < kshell[ks + 1]; ki++)
         u += ((*rk1_r++) * (*rk2_r++) + (*rk1_i++) * (*rk2_i++));
       vk += Fk_symm[ks] * u;
     }
     return vk;
   }

◆ evaluate() [2/2]

virtual mRealType evaluate	(	mRealType	r,
		mRealType	rinv
	)		const

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, EwaldHandler3D, EwaldHandler2D, and EwaldHandlerQuasi2D.

◆ evaluate_slab()

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

inlinevirtual

Evaluate the long-range potential with the open BC for the D-1 direction.

Reimplemented in EwaldHandlerQuasi2D.

Definition at line 111 of file LRHandlerBase.h.

   {
     return 0.0;
   }

◆ evaluate_vlr_k()

virtual mRealType evaluate_vlr_k ( mRealType k ) const

pure virtual

Implemented in DummyLRHandler< Func >, LRRPAHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRHandlerSRCoulomb< Func, BreakupBasis >, EwaldHandler3D, EwaldHandlerQuasi2D, and EwaldHandler2D.

◆ evaluate_w_sk()

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

inline

Definition at line 73 of file LRHandlerBase.h.

References LRHandlerBase::Fk_symm, and LRHandlerBase::MaxKshell.

   {
     mRealType vk = 0.0;
     for (int ks = 0, ki = 0; ks < MaxKshell; ks++)
     {
       mRealType u = 0;
       for (; ki < kshell[ks + 1]; ki++)
         u += (*sk++);
       vk += Fk_symm[ks] * u;
     }
     return vk;
   }

◆ evaluateGrad()

void evaluateGrad	(	const ParticleSet &	A,
		const ParticleSet &	B,
		int	specB,
		std::vector< pRealType > &	Zat,
		std::vector< TinyVector< pRealType, OHMMS_DIM >> &	grad1
	)		const

inline

evaluate $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$ and $\sum_k F_{k} \rho^1_{-{\bf k}} \rho^2_{\bf k}$

Parameters

kshell	degeneracies of the vectors
rk1	starting address of $\rho^1_{{\bf k}}$
rk2	starting address of $\rho^2_{{\bf k}}$

Valid for the strictly ordered k and $F_{k}$ .

Definition at line 129 of file LRHandlerBase.h.

References qmcplusplus::Units::distance::A, B(), LRHandlerBase::Fk, LRHandlerBase::Fkg, and Vector< T, Alloc >::size().

   {
     const Matrix<pRealType>& e2ikrA_r = A.getSK().eikr_r;
     const Matrix<pRealType>& e2ikrA_i = A.getSK().eikr_i;
     const pRealType* rhokB_r          = B.getSK().rhok_r[specB];
     const pRealType* rhokB_i          = B.getSK().rhok_i[specB];
     const std::vector<PosType>& kpts  = A.getSimulationCell().getKLists().kpts_cart;
     for (int ki = 0; ki < Fk.size(); ki++)
     {
       PosType k = kpts[ki];
       for (int iat = 0; iat < Zat.size(); iat++)
       {
         grad1[iat] -= Zat[iat] * k * Fkg[ki] * (e2ikrA_r(iat, ki) * rhokB_i[ki] - e2ikrA_i(iat, ki) * rhokB_r[ki]);
       }
     }
   }

◆ evaluateLR()

virtual mRealType evaluateLR ( mRealType r ) const

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, EwaldHandler3D, EwaldHandler2D, and EwaldHandlerQuasi2D.

◆ evaluateLR_dstrain()

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

inlinevirtual

Reimplemented in LRHandlerSRCoulomb< Func, BreakupBasis >, and EwaldHandler3D.

Definition at line 177 of file LRHandlerBase.h.

   {
     return 0;
   };

◆ evaluateLR_r0()

virtual mRealType evaluateLR_r0 ( ) const

inlinevirtual

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

Reimplemented in LRHandlerTemp< Func, BreakupBasis >, LRHandlerSRCoulomb< Func, BreakupBasis >, EwaldHandler3D, EwaldHandler2D, and EwaldHandlerQuasi2D.

Definition at line 171 of file LRHandlerBase.h.

171 { return 0.0; }

◆ evaluateLR_r0_dstrain()

virtual SymTensor<mRealType, OHMMS_DIM> evaluateLR_r0_dstrain ( ) const

inlinevirtual

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

See documentation (forthcoming).

Reimplemented in LRHandlerSRCoulomb< Func, BreakupBasis >, and EwaldHandler3D.

Definition at line 175 of file LRHandlerBase.h.

175 { return 0; };

◆ evaluateSR_dstrain()

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

inlinevirtual

Reimplemented in LRHandlerSRCoulomb< Func, BreakupBasis >, and EwaldHandler3D.

Definition at line 181 of file LRHandlerBase.h.

   {
     return 0;
   };

◆ evaluateSR_k0()

virtual mRealType evaluateSR_k0 ( ) const

inlinevirtual

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

Reimplemented in LRHandlerTemp< Func, BreakupBasis >, LRHandlerSRCoulomb< Func, BreakupBasis >, EwaldHandler3D, EwaldHandler2D, and EwaldHandlerQuasi2D.

Definition at line 168 of file LRHandlerBase.h.

168 { return 0.0; }

◆ evaluateSR_k0_dstrain()

virtual SymTensor<mRealType, OHMMS_DIM> evaluateSR_k0_dstrain ( ) const

inlinevirtual

Reimplemented in LRHandlerSRCoulomb< Func, BreakupBasis >, and EwaldHandler3D.

Definition at line 176 of file LRHandlerBase.h.

176 { return 0; };

◆ evaluateStress()

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

inline

FIX_PRECISION.

Definition at line 151 of file LRHandlerBase.h.

References LRHandlerBase::dFk_dstrain.

   {
     SymTensor<pRealType, OHMMS_DIM> stress;
     for (int ki = 0; ki < dFk_dstrain.size(); ki++)
     {
       stress += (rhokA_r[ki] * rhokB_r[ki] + rhokA_i[ki] * rhokB_i[ki]) * dFk_dstrain[ki];
     }
 
     return stress;
   }

◆ get_kc()

mRealType get_kc ( ) const

inline

Definition at line 71 of file LRHandlerBase.h.

References LRHandlerBase::LR_kc.

71 { return LR_kc; }

qmcplusplus::LRHandlerBase::LR_kc

mRealType LR_kc

Maximum k cutoff.

Definition: LRHandlerBase.h:37

◆ get_rc()

mRealType get_rc ( ) const

inline

Definition at line 69 of file LRHandlerBase.h.

References LRHandlerBase::LR_rc.

Referenced by BackflowBuilder::makeShortRange_twoBody().

69 { return LR_rc; }

qmcplusplus::LRHandlerBase::LR_rc

mRealType LR_rc

Maximum r cutoff.

Definition: LRHandlerBase.h:39

◆ initBreakup()

virtual void initBreakup ( ParticleSet & ref )

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, EwaldHandlerQuasi2D, EwaldHandler3D, and EwaldHandler2D.

◆ lrDf()

virtual mRealType lrDf ( mRealType r ) const

inlinevirtual

Reimplemented in LRHandlerTemp< Func, BreakupBasis >, LRHandlerSRCoulomb< Func, BreakupBasis >, EwaldHandler3D, EwaldHandlerQuasi2D, and EwaldHandler2D.

Definition at line 194 of file LRHandlerBase.h.

References APP_ABORT, and LRHandlerBase::ClassName.

   {
     APP_ABORT("Error: lrDf(r) is not implemented in " + ClassName + "\n");
     return 0.0;
   };

◆ makeClone()

virtual LRHandlerBase* makeClone ( ParticleSet & ref ) const

pure virtual

make clone

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, EwaldHandler3D, EwaldHandler2D, and EwaldHandlerQuasi2D.

◆ resetTargetParticleSet()

virtual void resetTargetParticleSet ( ParticleSet & ref )

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, EwaldHandler3D, EwaldHandlerQuasi2D, and EwaldHandler2D.

◆ srDf()

virtual mRealType srDf	(	mRealType	r,
		mRealType	rinv
	)		const

pure virtual

Implemented in DummyLRHandler< Func >, LRHandlerSRCoulomb< Func, BreakupBasis >, LRHandlerTemp< Func, BreakupBasis >, LRRPAHandlerTemp< Func, BreakupBasis >, LRRPABFeeHandlerTemp< Func, BreakupBasis >, EwaldHandler3D, EwaldHandlerQuasi2D, and EwaldHandler2D.

Referenced by qmcplusplus::createSpline4RbyVsDeriv_temp(), and ShortRangePartAdapter< T >::df().

Member Data Documentation

◆ ClassName

std::string ClassName

protected

Definition at line 204 of file LRHandlerBase.h.

Referenced by EwaldHandler3D::EwaldHandler3D(), LRHandlerBase::lrDf(), LRHandlerSRCoulomb< Func, BreakupBasis >::LRHandlerSRCoulomb(), LRHandlerTemp< Func, BreakupBasis >::LRHandlerTemp(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::LRRPABFeeHandlerTemp(), and LRRPAHandlerTemp< Func, BreakupBasis >::LRRPAHandlerTemp().

◆ coefs

std::vector<mRealType> coefs

Fourier component for each k-shell Coefficient.

Definition at line 53 of file LRHandlerBase.h.

◆ dFk_dstrain

std::vector<SymTensor<mRealType, OHMMS_DIM> > dFk_dstrain

Fourier component of the LR part of strain tensor, by optimized breakup.

Definition at line 45 of file LRHandlerBase.h.

Referenced by LRHandlerBase::evaluateStress(), EwaldHandler3D::filldFk_dk(), and LRHandlerSRCoulomb< Func, BreakupBasis >::filldFk_dk().

◆ Fk

Vector<mRealType> Fk

Fourier component for all the k-point.

Definition at line 41 of file LRHandlerBase.h.

◆ Fk_symm

Vector<mRealType> Fk_symm

Fourier component for each k-shell.

Definition at line 49 of file LRHandlerBase.h.

Referenced by LRHandlerBase::evaluate(), EwaldHandlerQuasi2D::evaluate_slab(), LRHandlerBase::evaluate_w_sk(), EwaldHandler2D::fillFk(), EwaldHandlerQuasi2D::fillFk(), EwaldHandler3D::fillFk(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::fillFk(), LRRPAHandlerTemp< Func, BreakupBasis >::fillFk(), LRHandlerTemp< Func, BreakupBasis >::fillFk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYk(), DummyLRHandler< Func >::initBreakup(), BackflowBuilder::makeLongRange_twoBody(), and qmcplusplus::TEST_CASE().

◆ Fkg

Vector<mRealType> Fkg

Fourier component of the LR part, fit to optimize the gradients.

Definition at line 43 of file LRHandlerBase.h.

Referenced by LRHandlerBase::evaluateGrad(), EwaldHandler3D::fillFk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillVk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkg(), and LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup().

◆ Fkgstrain

Vector<mRealType> Fkgstrain

Vector of df_k/dk, fit as to optimize strains.

Definition at line 47 of file LRHandlerBase.h.

Referenced by EwaldHandler3D::fillYkgstrain(), and LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkgstrain().

◆ gcoefs

std::vector<mRealType> gcoefs

Coefficient for gradient fit.

Definition at line 55 of file LRHandlerBase.h.

Referenced by LRHandlerSRCoulomb< Func, BreakupBasis >::evaluate(), LRHandlerSRCoulomb< Func, BreakupBasis >::evalYkg(), LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup(), LRHandlerTemp< Func, BreakupBasis >::lrDf(), LRHandlerTemp< Func, BreakupBasis >::srDf(), and LRHandlerSRCoulomb< Func, BreakupBasis >::srDf().

◆ gstraincoefs

std::vector<mRealType> gstraincoefs

Coefficient for strain fit.

Definition at line 57 of file LRHandlerBase.h.

Referenced by LRHandlerSRCoulomb< Func, BreakupBasis >::evaldYkgstrain(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluateSR_k0_dstrain(), LRHandlerSRCoulomb< Func, BreakupBasis >::evalYkgstrain(), and LRHandlerSRCoulomb< Func, BreakupBasis >::srDf_strain().

◆ LR_kc

mRealType LR_kc

Maximum k cutoff.

Definition at line 37 of file LRHandlerBase.h.

Referenced by EwaldHandler2D::EwaldHandler2D(), EwaldHandler3D::EwaldHandler3D(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), LRHandlerBase::get_kc(), EwaldHandler3D::initBreakup(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRHandlerTemp< Func, BreakupBasis >::InitBreakup(), DummyLRHandler< Func >::initBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup(), DummyLRHandler< Func >::makeClone(), and qmcplusplus::TEST_CASE().

◆ LR_rc

mRealType LR_rc

Maximum r cutoff.

Definition at line 39 of file LRHandlerBase.h.

◆ MaxKshell

DECLARE_COULOMB_TYPES int MaxKshell

Maxkimum Kshell for the given Kc.

Definition at line 35 of file LRHandlerBase.h.

Referenced by BackflowBuilder::addRPA(), LRHandlerBase::evaluate(), EwaldHandlerQuasi2D::evaluate_slab(), LRHandlerBase::evaluate_w_sk(), EwaldHandler2D::fillFk(), EwaldHandlerQuasi2D::fillFk(), EwaldHandler3D::fillFk(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::fillFk(), LRRPAHandlerTemp< Func, BreakupBasis >::fillFk(), LRHandlerTemp< Func, BreakupBasis >::fillFk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkg(), EwaldHandler3D::fillYkgstrain(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkgstrain(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRHandlerTemp< Func, BreakupBasis >::InitBreakup(), DummyLRHandler< Func >::initBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup(), and qmcplusplus::TEST_CASE().

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

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

Public Member Functions

Public Attributes

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ LRHandlerBase()

◆ ~LRHandlerBase()

Member Function Documentation

◆ Breakup()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ evaluate_slab()

◆ evaluate_vlr_k()

◆ evaluate_w_sk()

◆ evaluateGrad()

◆ evaluateLR()

◆ evaluateLR_dstrain()

◆ evaluateLR_r0()

◆ evaluateLR_r0_dstrain()

◆ evaluateSR_dstrain()

◆ evaluateSR_k0()

◆ evaluateSR_k0_dstrain()

◆ evaluateStress()

◆ get_kc()

◆ get_rc()

◆ initBreakup()

◆ lrDf()

◆ makeClone()

◆ resetTargetParticleSet()

◆ srDf()

Member Data Documentation

◆ ClassName

◆ coefs

◆ dFk_dstrain

◆ Fk

◆ Fk_symm

◆ Fkg

◆ Fkgstrain

◆ gcoefs

◆ gstraincoefs

◆ LR_kc

◆ LR_rc

◆ MaxKshell