Inheritance diagram for EwaldHandlerQuasi2D:

Collaboration diagram for EwaldHandlerQuasi2D:

Public Member Functions
	EwaldHandlerQuasi2D (ParticleSet &ref, mRealType kc_in=-1.0)

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

mRealType	evaluate (mRealType r, mRealType rinv) const override

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

mRealType	evaluateLR (mRealType r) const override

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...

void	fillFk (const KContainer &KList)

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

mRealType	srDf (mRealType r, mRealType rinv) const override

mRealType	lrDf (mRealType r) const override

virtual mRealType	evaluate_vlr_k (mRealType k) const override

void	initBreakup (ParticleSet &ref) override

void	Breakup (ParticleSet &ref, mRealType rs_in) override

void	resetTargetParticleSet (ParticleSet &ref) override

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...

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 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

Private Member Functions
mRealType	slabFunc (mRealType z, mRealType k) const

mRealType	slabLogf (mRealType z, mRealType k) const

mRealType	slab_vsr_k0 (mRealType z) const

Private Attributes
mRealType	alpha

mRealType	area

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

Additional Inherited Members
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...

Protected Attributes inherited from LRHandlerBase
std::string	ClassName

Detailed Description

Definition at line 24 of file EwaldHandlerQuasi2D.h.

Constructor & Destructor Documentation

◆ EwaldHandlerQuasi2D()

EwaldHandlerQuasi2D	(	ParticleSet &	ref,
		mRealType	kc_in = `-1.0`
	)

Definition at line 20 of file EwaldHandlerQuasi2D.cpp.

References EwaldHandlerQuasi2D::alpha, qmcplusplus::app_log(), EwaldHandlerQuasi2D::area, EwaldHandlerQuasi2D::fillFk(), ParticleSet::getLattice(), ParticleSet::getSimulationCell(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, qmcplusplus::sqrt(), and qmcplusplus::SUPERCELL_SLAB.

Referenced by EwaldHandlerQuasi2D::makeClone().

   : LRHandlerBase(kc_in)
 {
   if (ref.getLattice().SuperCellEnum != SUPERCELL_SLAB)
     throw std::runtime_error("Quasi2D Ewald requires ppn boundary.");
   LR_rc = ref.getLattice().LR_rc; // CoulombPBC needs get_rc() to createSpline4RbyVs
   LR_kc = ref.getLattice().LR_kc; // get_kc() is used in QMCFiniteSize
   alpha = std::sqrt(LR_kc/2.0/LR_rc);
   area = ref.getLattice().Volume/ref.getLattice().R(2,2);
   // report
   app_log() << "    alpha = " << alpha << " area = " << area << std::endl;
   fillFk(ref.getSimulationCell().getKLists());
 }

Member Function Documentation

◆ Breakup()

void Breakup	(	ParticleSet &	ref,
		mRealType	rs_in
	)

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 63 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::initBreakup().

63 { initBreakup(ref); }

qmcplusplus::EwaldHandlerQuasi2D::initBreakup

void initBreakup(ParticleSet &ref) override

Definition: EwaldHandlerQuasi2D.h:62

◆ evaluate()

mRealType evaluate	(	mRealType	r,
		mRealType	rinv
	)		const

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 33 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::alpha.

33 { return erfc(alpha*r) * rinv; }

qmcplusplus::EwaldHandlerQuasi2D::alpha

mRealType alpha

Definition: EwaldHandlerQuasi2D.h:67

◆ evaluate_slab()

EwaldHandlerQuasi2D::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

overridevirtual

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

Reimplemented from LRHandlerBase.

Definition at line 55 of file EwaldHandlerQuasi2D.cpp.

References qmcplusplus::abs(), EwaldHandlerQuasi2D::area, LRHandlerBase::Fk_symm, EwaldHandlerQuasi2D::kmags, LRHandlerBase::MaxKshell, EwaldHandlerQuasi2D::slab_vsr_k0(), and EwaldHandlerQuasi2D::slabFunc().

 {
   mRealType zmag = std::abs(z);
   mRealType vk = -slab_vsr_k0(zmag)/area;
   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 += u * Fk_symm[ks] * slabFunc(zmag, kmags[ks]);
   }
   return vk;
 }

◆ evaluate_vlr_k()

virtual mRealType evaluate_vlr_k ( mRealType k ) const

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 58 of file EwaldHandlerQuasi2D.h.

   {
     throw std::runtime_error("Quasi2D Ewald vlr_k not implemented");
   }

◆ evaluateLR()

mRealType evaluateLR ( mRealType r ) const

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 37 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::alpha.

37 { return erf(alpha*r) / r; }

qmcplusplus::EwaldHandlerQuasi2D::alpha

mRealType alpha

Definition: EwaldHandlerQuasi2D.h:67

◆ evaluateLR_r0()

mRealType evaluateLR_r0 ( ) const

inlineoverridevirtual

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

Reimplemented from LRHandlerBase.

Definition at line 34 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::alpha, and qmcplusplus::sqrt().

34 { return 2.0 * alpha / std::sqrt(M_PI); }

qmcplusplus::EwaldHandlerQuasi2D::alpha

mRealType alpha

Definition: EwaldHandlerQuasi2D.h:67

qmcplusplus::sqrt

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

Definition: OhmmsVectorOperators.h:136

◆ 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 38 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::area, and EwaldHandlerQuasi2D::slab_vsr_k0().

38 { return slab_vsr_k0(0)/area; }

qmcplusplus::EwaldHandlerQuasi2D::slab_vsr_k0

mRealType slab_vsr_k0(mRealType z) const

Definition: EwaldHandlerQuasi2D.cpp:90

qmcplusplus::EwaldHandlerQuasi2D::area

mRealType area

Definition: EwaldHandlerQuasi2D.h:68

◆ fillFk()

void fillFk ( const KContainer & KList )

Definition at line 34 of file EwaldHandlerQuasi2D.cpp.

References EwaldHandlerQuasi2D::area, LRHandlerBase::Fk, LRHandlerBase::Fk_symm, EwaldHandlerQuasi2D::kmags, KContainer::kpts_cart, KContainer::kshell, KContainer::ksq, LRHandlerBase::MaxKshell, Vector< T, Alloc >::resize(), Vector< T, Alloc >::size(), and qmcplusplus::sqrt().

Referenced by EwaldHandlerQuasi2D::EwaldHandlerQuasi2D().

 {
   const mRealType knorm = M_PI / area;
   mRealType kmag, uk;
 
   Fk.resize(KList.kpts_cart.size());
   MaxKshell = KList.kshell.size() - 1;
   Fk_symm.resize(MaxKshell);
 
   kmags.resize(MaxKshell);
   for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
   {
     kmag = std::sqrt(KList.ksq[ki]);
     kmags[ks] = kmag; // store k magnitutes
     uk = knorm/kmag;
     Fk_symm[ks] = uk;
     while (ki < KList.kshell[ks + 1] && ki < Fk.size())
       Fk[ki++] = uk;
   }
 }

◆ initBreakup()

void initBreakup ( ParticleSet & ref )

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 62 of file EwaldHandlerQuasi2D.h.

Referenced by EwaldHandlerQuasi2D::Breakup().

62 {}

◆ lrDf()

mRealType lrDf ( mRealType r ) const

inlineoverridevirtual

Reimplemented from LRHandlerBase.

Definition at line 54 of file EwaldHandlerQuasi2D.h.

   {
     throw std::runtime_error("Quasi2D Ewald lr derivative not implemented");
   }

◆ makeClone()

LRHandlerBase* makeClone ( ParticleSet & ref ) const

inlineoverridevirtual

make clone

Implements LRHandlerBase.

Definition at line 30 of file EwaldHandlerQuasi2D.h.

References EwaldHandlerQuasi2D::EwaldHandlerQuasi2D().

30 { return new EwaldHandlerQuasi2D(*this); }

qmcplusplus::EwaldHandlerQuasi2D::EwaldHandlerQuasi2D

EwaldHandlerQuasi2D(ParticleSet &ref, mRealType kc_in=-1.0)

Definition: EwaldHandlerQuasi2D.cpp:20

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & ref )

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 64 of file EwaldHandlerQuasi2D.h.

64 {}

◆ slab_vsr_k0()

EwaldHandlerQuasi2D::mRealType slab_vsr_k0 ( mRealType z ) const

private

Definition at line 90 of file EwaldHandlerQuasi2D.cpp.

References EwaldHandlerQuasi2D::alpha, qmcplusplus::exp(), and qmcplusplus::sqrt().

Referenced by EwaldHandlerQuasi2D::evaluate_slab(), and EwaldHandlerQuasi2D::evaluateSR_k0().

 {
   mRealType z1 = alpha*z;
   mRealType term1 = std::exp(-z1*z1) * 2*std::sqrt(M_PI)/alpha;
   mRealType term2 = 2*M_PI*z*erfc(z1);
   return term1-term2;
 }

◆ slabFunc()

EwaldHandlerQuasi2D::mRealType slabFunc	(	mRealType	z,
		mRealType	k
	)		const

private

Definition at line 74 of file EwaldHandlerQuasi2D.cpp.

References qmcplusplus::exp(), and EwaldHandlerQuasi2D::slabLogf().

Referenced by EwaldHandlerQuasi2D::evaluate_slab().

 {
   mRealType term1, term2;
   term1 = std::exp(slabLogf( z, k));
   term2 = std::exp(slabLogf(-z, k));
   return term1+term2;
 }

◆ slabLogf()

EwaldHandlerQuasi2D::mRealType slabLogf	(	mRealType	z,
		mRealType	k
	)		const

private

Definition at line 82 of file EwaldHandlerQuasi2D.cpp.

References EwaldHandlerQuasi2D::alpha, and qmcplusplus::log().

Referenced by EwaldHandlerQuasi2D::slabFunc().

 {
   mRealType z1 = alpha*z;
   mRealType k1 = k/(2*alpha);
   mRealType log_term = k*z + std::log(erfc(z1+k1));
   return log_term;
 }

◆ srDf()

mRealType srDf	(	mRealType	r,
		mRealType	rinv
	)		const

inlineoverridevirtual

Implements LRHandlerBase.

Definition at line 50 of file EwaldHandlerQuasi2D.h.

   {
     throw std::runtime_error("Quasi2D Ewald sr derivative not implemented");
   }

Member Data Documentation

◆ alpha

mRealType alpha

private

Definition at line 67 of file EwaldHandlerQuasi2D.h.

Referenced by EwaldHandlerQuasi2D::evaluate(), EwaldHandlerQuasi2D::evaluateLR(), EwaldHandlerQuasi2D::evaluateLR_r0(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), EwaldHandlerQuasi2D::slab_vsr_k0(), and EwaldHandlerQuasi2D::slabLogf().

◆ area

mRealType area

private

Definition at line 68 of file EwaldHandlerQuasi2D.h.

Referenced by EwaldHandlerQuasi2D::evaluate_slab(), EwaldHandlerQuasi2D::evaluateSR_k0(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), and EwaldHandlerQuasi2D::fillFk().

◆ kmags

std::vector<mRealType> kmags

private

store |k|

Definition at line 70 of file EwaldHandlerQuasi2D.h.

Referenced by EwaldHandlerQuasi2D::evaluate_slab(), and EwaldHandlerQuasi2D::fillFk().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/EwaldHandlerQuasi2D.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/LongRange/EwaldHandlerQuasi2D.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ EwaldHandlerQuasi2D()

Member Function Documentation

◆ Breakup()

◆ evaluate()

◆ evaluate_slab()

◆ evaluate_vlr_k()

◆ evaluateLR()

◆ evaluateLR_r0()

◆ evaluateSR_k0()

◆ fillFk()

◆ initBreakup()

◆ lrDf()

◆ makeClone()

◆ resetTargetParticleSet()

◆ slab_vsr_k0()

◆ slabFunc()

◆ slabLogf()

◆ srDf()

Member Data Documentation

◆ alpha

◆ area

◆ kmags