Inheritance diagram for SHOSet:

Collaboration diagram for SHOSet:

Public Types
using	value_type = ValueMatrix::value_type

using	grad_type = GradMatrix::value_type

Public Types inherited from SPOSet
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradVector = OrbitalSetTraits< ValueType >::GradVector

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	HessMatrix = OrbitalSetTraits< ValueType >::HessMatrix

using	GGGVector = OrbitalSetTraits< ValueType >::GradHessVector

using	GGGMatrix = OrbitalSetTraits< ValueType >::GradHessMatrix

using	SPOMap = std::map< std::string, const std::unique_ptr< const SPOSet > >

using	OffloadMWVGLArray = Array< ValueType, 3, OffloadPinnedAllocator< ValueType > >

using	OffloadMWVArray = Array< ValueType, 2, OffloadPinnedAllocator< ValueType > >

template<typename DT >
using	OffloadMatrix = Matrix< DT, OffloadPinnedAllocator< DT > >

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	SHOSet (const std::string &my_name, RealType l, PosType c, const std::vector< SHOState *> &sho_states)

	~SHOSet () override

std::string	getClassName () const override
	return class name More...

void	initialize ()

std::unique_ptr< SPOSet >	makeClone () const override
	make a clone of itself every derived class must implement this to have threading working correctly. More...

void	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi) override
	evaluate the values of this single-particle orbital set More...

void	evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override
	evaluate the values, gradients and laplacians of this single-particle orbital set More...

void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles More...

void	evaluate_v (PosType r, ValueVector &psi)

void	evaluate_vgl (PosType r, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi)

void	evaluate_hermite (const PosType &xpos)

void	evaluate_d0 (const PosType &xpos, ValueVector &psi)

void	evaluate_d1 (const PosType &xpos, ValueVector &psi, GradVector &dpsi)

void	evaluate_d2 (const PosType &xpos, ValueVector &psi, ValueVector &d2psi)

void	report (const std::string &pad="") const override
	print SPOSet information More...

void	test_derivatives ()

void	test_overlap ()

void	evaluate_check (PosType r, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi)

void	setOrbitalSetSize (int norbs) override
	number of orbitals is determined only by initial request More...

void	not_implemented (const std::string &method)
	unimplemented functions call this to abort More...

void	evaluateThirdDeriv (const ParticleSet &P, int first, int last, GGGMatrix &dddlogdet) override
	evaluate the third derivatives of this single-particle orbital set More...

void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &ddlogdet) override
	evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...

void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &ddlogdet, GGGMatrix &dddlogdet) override
	evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...

void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi) override
	evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &dphi, HessMatrix &ddphi, GradMatrix &dlapl_phi) override
	evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

Public Member Functions inherited from SPOSet
	SPOSet (const std::string &my_name)
	constructor More...

virtual	~SPOSet ()=default
	destructor More...

int	size () const
	return the size of the orbital set Ye: this needs to be replaced by getOrbitalSetSize(); More...

void	basic_report (const std::string &pad="") const
	print basic SPOSet information More...

int	getOrbitalSetSize () const
	return the size of the orbitals More...

virtual bool	isOptimizable () const
	Query if this SPOSet is optimizable. More...

virtual void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs)
	extract underlying OptimizableObject references More...

virtual void	checkOutVariables (const opt_variables_type &active)
	check out variational optimizable variables More...

virtual bool	isOMPoffload () const
	Query if this SPOSet uses OpenMP offload. More...

virtual bool	hasIonDerivs () const
	Query if this SPOSet has an explicit ion dependence. More...

virtual void	checkObject () const
	check a few key parameters before putting the SPO into a determinant More...

virtual bool	isRotationSupported () const
	return true if this SPOSet can be wrappered by RotatedSPO More...

virtual void	storeParamsBeforeRotation ()
	store parameters before getting destroyed by rotation. More...

virtual void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy=false)
	apply rotation to all the orbitals More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex)
	Parameter derivatives of the wavefunction and the Laplacian of the wavefunction. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex)
	Parameter derivatives of the wavefunction. More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const GradMatrix &grads_up, const GradMatrix &grads_dn, const ValueMatrix &lapls_up, const ValueMatrix &lapls_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const GradMatrix &B_grad, const ValueMatrix &B_lapl, const std::vector< int > &detData_up, const size_t N1, const size_t N2, const size_t NP1, const size_t NP2, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const QTFull::ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const std::vector< int > &detData_up, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP More...

virtual void	evaluateDetSpinorRatios (const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios, int FirstIndex, int LastIndex)
	Determinant ratios and parameter derivatives of the wavefunction for virtual moves. More...

virtual void	mw_evaluateDetRatios (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< ValueVector > &psi_list, const std::vector< const ValueType *> &invRow_ptr_list, std::vector< std::vector< ValueType >> &ratios_list) const
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers More...

virtual void	evaluateVGL_spin (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin)
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set More...

virtual void	mw_evaluateValue (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const
	evaluate the values this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGL (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list, OffloadMatrix< ComplexType > &mw_dspin) const
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLandDetRatioGrads (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	mw_evaluateVGLandDetRatioGradsWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads, std::vector< ValueType > &spingrads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	evaluateVGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi)
	evaluate the values, gradients and hessians of this single-particle orbital set More...

virtual void	evaluateVGHGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi)
	evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set More...

virtual void	evaluate_spin (const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi)
	evaluate the values of this single-particle orbital set More...

virtual void	evaluate_notranspose_spin (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet)
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient More...

virtual void	mw_evaluate_notranspose (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int first, int last, const RefVector< ValueMatrix > &logdet_list, const RefVector< GradMatrix > &dlogdet_list, const RefVector< ValueMatrix > &d2logdet_list) const

virtual void	evaluateGradSourceRow (const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi)
	Returns a row of d/dR_iat phi_j(r) evaluated at position r. More...

virtual PosType	get_k (int orb)
	access the k point related to the given orbital More...

virtual void	createResource (ResourceCollection &collection) const
	initialize a shared resource and hand it to collection More...

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	acquire a shared resource from collection More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	return a shared resource to collection More...

virtual bool	transformSPOSet ()
	Used only by cusp correction in AOS LCAO. More...

virtual void	finalizeConstruction ()
	finalize the construction of SPOSet More...

const std::string &	getName () const
	return object name More...

Public Attributes
RealType	length

PosType	center

int	nmax

TinyVector< int, DIM >	qn_max

std::vector< SHOState >	state_info

std::vector< RealType >	prefactors

Array< RealType, 2 >	hermite

Array< RealType, 2 >	bvalues

Array< RealType, 2 >	d0_values

Array< RealType, 2 >	d1_values

Array< RealType, 2 >	d2_values

Additional Inherited Members
Protected Attributes inherited from SPOSet
const std::string	my_name_
	name of the object, unique identifier More...

IndexType	OrbitalSetSize
	number of Single-particle orbitals More...

opt_variables_type	myVars
	Optimizable variables. More...

Detailed Description

Definition at line 48 of file SHOSet.h.

Member Typedef Documentation

◆ grad_type

using grad_type = GradMatrix::value_type

Definition at line 51 of file SHOSet.h.

◆ value_type

using value_type = ValueMatrix::value_type

Definition at line 50 of file SHOSet.h.

Constructor & Destructor Documentation

◆ SHOSet()

SHOSet	(	const std::string &	my_name,
		RealType	l,
		PosType	c,
		const std::vector< SHOState *> &	sho_states
	)

Definition at line 19 of file SHOSet.cpp.

References SHOSet::initialize(), qmcplusplus::Units::time::s, and SHOSet::state_info.

     : SPOSet(my_name), length(l), center(c)
 {
   state_info.resize(sho_states.size());
   for (int s = 0; s < sho_states.size(); ++s)
     state_info[s] = *sho_states[s];
   initialize();
 }

◆ ~SHOSet()

~SHOSet ( )

override

Definition at line 62 of file SHOSet.cpp.

62 {}

Member Function Documentation

◆ evaluate_check()

void evaluate_check	(	PosType	r,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

Definition at line 233 of file SHOSet.cpp.

References qmcplusplus::app_log(), SHOSet::center, SHOSet::d0_values, SHOSet::d1_values, SHOSet::d2_values, QMCTraits::DIM, SHOSet::evaluate_vgl(), qmcplusplus::exp(), SHOSet::hermite, SHOSet::length, qmcplusplus::Units::force::N, qmcplusplus::n, SHOSet::qn_max, and qmcplusplus::sqrt().

 {
   using std::exp;
   using std::sqrt;
 
   evaluate_vgl(r, psi, dpsi, d2psi);
 
   const int N = 6;
   RealType H[N], dH[N], d2H[N], pre[N];
   RealType p[N], dp[N], d2p[N];
 
   pre[0] = 1.0 / (sqrt(sqrt(M_PI) * length));
   for (int n = 1; n < N; ++n)
     pre[n] = pre[n - 1] / sqrt(2. * n);
 
   for (int d = 0; d < DIM; ++d)
   {
     RealType x  = (r[d] - center[d]) / length;
     RealType x2 = x * x, x3 = x * x * x, x4 = x * x * x * x, x5 = x * x * x * x * x;
     H[0]       = 1;
     dH[0]      = 0;
     d2H[0]     = 0;
     H[1]       = 2 * x;
     dH[1]      = 2;
     d2H[1]     = 0;
     H[2]       = 4 * x2 - 2;
     dH[2]      = 8 * x;
     d2H[2]     = 8;
     H[3]       = 8 * x3 - 12 * x;
     dH[3]      = 24 * x2 - 12;
     d2H[3]     = 48 * x;
     H[4]       = 16 * x4 - 48 * x2 + 12;
     dH[4]      = 64 * x3 - 96 * x;
     d2H[4]     = 192 * x2 - 96;
     H[5]       = 32 * x5 - 160 * x3 + 120 * x;
     dH[5]      = 160 * x4 - 480 * x2 + 120;
     d2H[5]     = 640 * x3 - 960 * x;
     RealType g = exp(-x2 / 2);
     for (int n = 0; n < N; ++n)
     {
       p[n]   = pre[n] * g * H[n];
       dp[n]  = pre[n] * g * (-x * H[n] + dH[n]);
       d2p[n] = pre[n] * g * ((x2 - 1) * H[n] - 2 * x * dH[n] + d2H[n]);
     }
     app_log() << "eval check dim = " << d << "  x = " << x << std::endl;
     app_log() << "  hermite check" << std::endl;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       app_log() << "    " << n << " " << H[n] << std::endl;
       app_log() << "    " << n << " " << hermite(d, n) << std::endl;
     }
     app_log() << "  phi d0 check" << std::endl;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       app_log() << "    " << n << " " << p[n] << std::endl;
       app_log() << "    " << n << " " << d0_values(d, n) << std::endl;
     }
     app_log() << "  phi d1 check" << std::endl;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       app_log() << "    " << n << " " << dp[n] / p[n] << std::endl;
       app_log() << "    " << n << " " << d1_values(d, n) << std::endl;
     }
     app_log() << "  phi d2 check" << std::endl;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       app_log() << "    " << n << " " << d2p[n] / p[n] << std::endl;
       app_log() << "    " << n << " " << d2_values(d, n) << std::endl;
     }
   }
 }

◆ evaluate_d0()

void evaluate_d0	(	const PosType &	xpos,
		ValueVector &	psi
	)

Definition at line 160 of file SHOSet.cpp.

References SHOSet::bvalues, QMCTraits::DIM, qmcplusplus::exp(), SHOSet::hermite, qmcplusplus::n, SHOSet::prefactors, SHOSet::qn_max, SHOState::quantum_number, qmcplusplus::Units::time::s, and SHOSet::state_info.

Referenced by SHOSet::evaluate_v(), SHOSet::evaluate_vgl(), and SHOSet::test_overlap().

 {
   using std::exp;
   for (int d = 0; d < DIM; ++d)
   {
     RealType x = xpos[d];
     RealType g = exp(-.5 * x * x);
     for (int n = 0; n < qn_max[d]; ++n)
     {
       bvalues(d, n) = prefactors[n] * g * hermite(d, n);
     }
   }
   for (int s = 0; s < state_info.size(); ++s)
   {
     const SHOState& state = state_info[s];
     RealType phi          = 1.0;
     for (int d = 0; d < DIM; ++d)
       phi *= bvalues(d, state.quantum_number[d]);
     psi[s] = phi;
   }
 }

◆ evaluate_d1()

void evaluate_d1	(	const PosType &	xpos,
		ValueVector &	psi,
		GradVector &	dpsi
	)

Definition at line 183 of file SHOSet.cpp.

References SHOSet::bvalues, QMCTraits::DIM, SHOSet::hermite, SHOSet::length, qmcplusplus::n, SHOSet::qn_max, SHOState::quantum_number, qmcplusplus::Units::time::s, and SHOSet::state_info.

Referenced by SHOSet::evaluate_vgl().

 {
   RealType ol = 1.0 / length;
   for (int d = 0; d < DIM; ++d)
   {
     RealType x    = xpos[d];
     RealType Hnm1 = 0.0;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       RealType Hn   = hermite(d, n);
       bvalues(d, n) = (-x + 2 * n * Hnm1 / Hn) * ol;
       Hnm1          = Hn;
     }
   }
   for (int s = 0; s < state_info.size(); ++s)
   {
     const SHOState& state = state_info[s];
     TinyVector<ValueType, DIM> dphi;
     for (int d = 0; d < DIM; ++d)
       dphi[d] = bvalues(d, state.quantum_number[d]);
     dphi *= psi[s];
     dpsi[s] = dphi;
   }
 }

◆ evaluate_d2()

void evaluate_d2	(	const PosType &	xpos,
		ValueVector &	psi,
		ValueVector &	d2psi
	)

Definition at line 209 of file SHOSet.cpp.

References SHOSet::bvalues, QMCTraits::DIM, SHOSet::length, qmcplusplus::n, SHOSet::qn_max, SHOState::quantum_number, qmcplusplus::Units::time::s, and SHOSet::state_info.

Referenced by SHOSet::evaluate_vgl().

 {
   RealType ol2 = 1.0 / (length * length);
   for (int d = 0; d < DIM; ++d)
   {
     RealType x  = xpos[d];
     RealType x2 = x * x;
     for (int n = 0; n < qn_max[d]; ++n)
     {
       bvalues(d, n) = (-1.0 + x2 - 2 * n) * ol2;
     }
   }
   for (int s = 0; s < state_info.size(); ++s)
   {
     const SHOState& state = state_info[s];
     ValueType d2phi       = 0.0;
     for (int d = 0; d < DIM; ++d)
       d2phi += bvalues(d, state.quantum_number[d]);
     d2phi *= psi[s];
     d2psi[s] = d2phi;
   }
 }

◆ evaluate_hermite()

void evaluate_hermite ( const PosType & xpos )

Definition at line 137 of file SHOSet.cpp.

References QMCTraits::DIM, SHOSet::hermite, qmcplusplus::n, and SHOSet::qn_max.

Referenced by SHOSet::evaluate_v(), SHOSet::evaluate_vgl(), and SHOSet::test_overlap().

 {
   for (int d = 0; d < DIM; ++d)
   {
     int nh = qn_max[d];
     if (nh > 0)
     {
       RealType x    = xpos[d];
       hermite(d, 0) = 1.0;
       RealType Hnm2 = 0.0;
       RealType Hnm1 = 1.0;
       for (int n = 1; n < nh; ++n)
       {
         RealType Hn   = 2 * (x * Hnm1 - (n - 1) * Hnm2);
         hermite(d, n) = Hn;
         Hnm2          = Hnm1;
         Hnm1          = Hn;
       }
     }
   }
 }

◆ evaluate_notranspose() [1/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		ValueMatrix &	d2logdet
	)

overridevirtual

evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles

Parameters

[in]	P	current ParticleSet
[in]	first	starting index of the particles
[in]	last	ending index of the particles
[out]	logdet	determinant matrix to be inverted
[out]	dlogdet	gradients
[out]	d2logdet	laplacians

Implements SPOSet.

Definition at line 102 of file SHOSet.cpp.

References SHOSet::evaluate_vgl(), ParticleSet::R, and SPOSet::size().

 {
   for (int iat = first, i = 0; iat < last; ++iat, ++i)
   {
     ValueVector p(logdet[i], size());
     GradVector dp(dlogdet[i], size());
     ValueVector d2p(d2logdet[i], size());
     evaluate_vgl(P.R[iat], p, dp, d2p);
   }
 }

◆ evaluate_notranspose() [2/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		HessMatrix &	grad_grad_logdet
	)

overridevirtual

evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians

Reimplemented from SPOSet.

Definition at line 530 of file SHOSet.cpp.

References SHOSet::not_implemented().

 {
   not_implemented("evaluate_notranspose(P,first,last,logdet,dlogdet,ddlogdet)");
 }

◆ evaluate_notranspose() [3/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		HessMatrix &	grad_grad_logdet,
		GGGMatrix &	grad_grad_grad_logdet
	)

overridevirtual

evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians
grad_grad_grad_logdet	third derivatives

Reimplemented from SPOSet.

Definition at line 540 of file SHOSet.cpp.

References SHOSet::not_implemented().

 {
   not_implemented("evaluate_notranspose(P,first,last,logdet,dlogdet,ddlogdet,dddlogdet)");
 }

◆ evaluate_v()

void evaluate_v	(	PosType	r,
		ValueVector &	psi
	)

Definition at line 119 of file SHOSet.cpp.

References SHOSet::center, SHOSet::evaluate_d0(), SHOSet::evaluate_hermite(), and SHOSet::length.

Referenced by SHOSet::evaluateValue(), and SHOSet::test_derivatives().

 {
   PosType x = (r - center) / length;
   evaluate_hermite(x);
   evaluate_d0(x, psi);
 }

◆ evaluate_vgl()

void evaluate_vgl	(	PosType	r,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

Definition at line 127 of file SHOSet.cpp.

References SHOSet::center, SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::evaluate_hermite(), and SHOSet::length.

Referenced by SHOSet::evaluate_check(), SHOSet::evaluate_notranspose(), SHOSet::evaluateVGL(), and SHOSet::test_derivatives().

 {
   PosType x = (r - center) / length;
   evaluate_hermite(x);
   evaluate_d0(x, psi);
   evaluate_d1(x, psi, dpsi);
   evaluate_d2(x, psi, d2psi);
 }

◆ evaluateGradSource() [1/2]

void evaluateGradSource	(	const ParticleSet &	P,
		int	first,
		int	last,
		const ParticleSet &	source,
		int	iat_src,
		GradMatrix &	gradphi
	)

overridevirtual

evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients

Reimplemented from SPOSet.

Definition at line 551 of file SHOSet.cpp.

References SHOSet::not_implemented().

 {
   not_implemented("evaluateGradSource(P,first,last,source,iat,dphi)");
 }

◆ evaluateGradSource() [2/2]

void evaluateGradSource	(	const ParticleSet &	P,
		int	first,
		int	last,
		const ParticleSet &	source,
		int	iat_src,
		GradMatrix &	grad_phi,
		HessMatrix &	grad_grad_phi,
		GradMatrix &	grad_lapl_phi
	)

overridevirtual

evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients of values
grad_grad_phi	gradients of gradients
grad_lapl_phi	gradients of laplacians

Reimplemented from SPOSet.

Definition at line 561 of file SHOSet.cpp.

References SHOSet::not_implemented().

 {
   not_implemented("evaluateGradSource(P,first,last,source,iat,dphi,ddphi,dd2phi)");
 }

◆ evaluateThirdDeriv()

void evaluateThirdDeriv	(	const ParticleSet &	P,
		int	first,
		int	last,
		GGGMatrix &	grad_grad_grad_logdet
	)

overridevirtual

evaluate the third derivatives of this single-particle orbital set

Parameters

P	current ParticleSet
first	first particle
last	last particle
grad_grad_grad_logdet	third derivatives of the SPO

Reimplemented from SPOSet.

Definition at line 525 of file SHOSet.cpp.

References SHOSet::not_implemented().

 {
   not_implemented("evaluateThirdDeriv(P,first,last,dddlogdet)");
 }

◆ evaluateValue()

void evaluateValue	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi
	)

overridevirtual

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Implements SPOSet.

Definition at line 84 of file SHOSet.cpp.

References ParticleSet::activeR(), SHOSet::evaluate_v(), and SPOSet::size().

 {
   const PosType& r(P.activeR(iat));
   ValueVector p(&psi[0], size());
   evaluate_v(r, p);
 }

◆ evaluateVGL()

void evaluateVGL	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

overridevirtual

evaluate the values, gradients and laplacians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO

Implements SPOSet.

Definition at line 92 of file SHOSet.cpp.

References ParticleSet::activeR(), SHOSet::evaluate_vgl(), and SPOSet::size().

 {
   const PosType& r(P.activeR(iat));
   ValueVector p(&psi[0], size());
   GradVector dp(&dpsi[0], size());
   ValueVector d2p(&d2psi[0], size());
   evaluate_vgl(r, p, dp, d2p);
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements SPOSet.

Definition at line 71 of file SHOSet.h.

71 { return "SHOSet"; }

◆ initialize()

void initialize ( )

Definition at line 29 of file SHOSet.cpp.

References SHOSet::bvalues, QMCTraits::DIM, SHOSet::hermite, SHOSet::length, qmcplusplus::n, SHOSet::nmax, SPOSet::OrbitalSetSize, SHOSet::prefactors, SHOSet::qn_max, Array< T, D, ALLOC >::resize(), qmcplusplus::Units::time::s, qmcplusplus::sqrt(), and SHOSet::state_info.

Referenced by SHOSet::SHOSet().

 {
   using std::sqrt;
 
   OrbitalSetSize = state_info.size();
 
   qn_max = -1;
   for (int s = 0; s < state_info.size(); ++s)
     for (int d = 0; d < DIM; ++d)
       qn_max[d] = std::max(qn_max[d], state_info[s].quantum_number[d]);
   qn_max += 1;
 
   nmax = -1;
   for (int d = 0; d < DIM; ++d)
     nmax = std::max(nmax, qn_max[d]);
 
   prefactors.resize(nmax);
   hermite.resize(DIM, nmax);
   bvalues.resize(DIM, nmax);
 
   //d0_values.resize(DIM,nmax);
   //d1_values.resize(DIM,nmax);
   //d2_values.resize(DIM,nmax);
 
   if (nmax > 0)
   {
     prefactors[0] = 1.0 / (sqrt(sqrt(M_PI) * length));
     for (int n = 1; n < nmax; ++n)
       prefactors[n] = prefactors[n - 1] / sqrt(2. * n);
   }
 }

◆ makeClone()

std::unique_ptr< SPOSet > makeClone ( ) const

overridevirtual

make a clone of itself every derived class must implement this to have threading working correctly.

Reimplemented from SPOSet.

Definition at line 65 of file SHOSet.cpp.

65 { return std::make_unique<SHOSet>(*this); }

◆ not_implemented()

void not_implemented ( const std::string & method )

inline

unimplemented functions call this to abort

Definition at line 107 of file SHOSet.h.

References APP_ABORT.

Referenced by SHOSet::evaluate_notranspose(), SHOSet::evaluateGradSource(), and SHOSet::evaluateThirdDeriv().

   {
     APP_ABORT("SHOSet::" + method + " has not been implemented.");
   }

◆ report()

void report ( const std::string & pad = "" ) const

overridevirtual

print SPOSet information

Reimplemented from SPOSet.

Definition at line 68 of file SHOSet.cpp.

References qmcplusplus::app_log(), SHOSet::center, qmcplusplus::int2string(), SHOSet::length, SHOSet::nmax, SHOSet::qn_max, qmcplusplus::Units::time::s, and SHOSet::state_info.

 {
   app_log() << pad << "SHOSet report" << std::endl;
   app_log() << pad << "  length    = " << length << std::endl;
   app_log() << pad << "  center    = " << center << std::endl;
   app_log() << pad << "  nmax      = " << nmax << std::endl;
   app_log() << pad << "  qn_max    = " << qn_max << std::endl;
   app_log() << pad << "  # states  = " << state_info.size() << std::endl;
   app_log() << pad << "  states" << std::endl;
   for (int s = 0; s < state_info.size(); ++s)
     state_info[s].sho_report(pad + "    " + int2string(s) + " ");
   app_log() << pad << "end SHOSet report" << std::endl;
   app_log().flush();
 }

◆ setOrbitalSetSize()

void setOrbitalSetSize ( int norbs )

inlineoverridevirtual

number of orbitals is determined only by initial request

Implements SPOSet.

Definition at line 104 of file SHOSet.h.

104 {}

◆ test_derivatives()

void test_derivatives ( )

Definition at line 306 of file SHOSet.cpp.

References qmcplusplus::abs(), qmcplusplus::app_log(), QMCTraits::DIM, SHOSet::evaluate_v(), SHOSet::evaluate_vgl(), qmcplusplus::int2string(), SHOSet::length, qmcplusplus::Units::distance::m, qmcplusplus::n, qmcplusplus::real(), SPOSet::size(), and SHOSet::state_info.

 {
   int n       = 3;
   PosType c   = 5.123;
   PosType L   = 1.0;
   PosType drg = L / n;
   PosType dr  = L / 1000;
   int nphi    = state_info.size();
 
   PosType o2dr, odr2;
 
   ValueVector vpsi, vpsitmp;
   GradVector vdpsi, vdpsin;
   ValueVector vd2psi, vd2psin;
 
 
   vpsi.resize(nphi);
   vdpsi.resize(nphi);
   vd2psi.resize(nphi);
 
   vpsitmp.resize(nphi);
   vdpsin.resize(nphi);
   vd2psin.resize(nphi);
 
 
   ValueVector psi(&vpsi[0], size());
   GradVector dpsi(&vdpsi[0], size());
   ValueVector d2psi(&vd2psi[0], size());
 
   ValueVector psitmp(&vpsitmp[0], size());
   GradVector dpsin(&vdpsin[0], size());
   ValueVector d2psin(&vd2psin[0], size());
 
 
   app_log() << " loading dr" << std::endl;
 
   RealType odr2sum = 0.0;
   for (int d = 0; d < DIM; ++d)
   {
     RealType odr = 1.0 / dr[d];
     o2dr[d]      = .5 * odr;
     odr2[d]      = odr * odr;
     odr2sum += odr2[d];
   }
 
   app_log() << "SHOSet::test_derivatives" << std::endl;
 
   const SimulationCell simulation_cell;
   ParticleSet Ps(simulation_cell);
 
   int p = 0;
   PosType r, rtmp;
   for (int i = 0; i < n; ++i)
   {
     r[0] = c[0] + i * drg[0];
     for (int j = 0; j < n; ++j)
     {
       r[1] = c[1] + j * drg[1];
       for (int k = 0; k < n; ++k)
       {
         r[2] = c[2] + k * drg[2];
 
         //evaluate_check(r,psi,dpsi,d2psi);
         //APP_ABORT("SHOSet eval check");
 
         evaluate_vgl(r, psi, dpsi, d2psi);
 
         for (int m = 0; m < nphi; ++m)
           d2psin[m] = -2 * odr2sum * psi[m];
         for (int d = 0; d < DIM; ++d)
         {
           rtmp = r;
           rtmp[d] += dr[d];
           evaluate_v(rtmp, psitmp);
           for (int m = 0; m < nphi; ++m)
           {
             ValueType phi = psitmp[m];
             dpsin[m][d]   = phi * o2dr[d];
             d2psin[m] += phi * odr2[d];
           }
           rtmp = r;
           rtmp[d] -= dr[d];
           evaluate_v(rtmp, psitmp);
           for (int m = 0; m < nphi; ++m)
           {
             ValueType phi = psitmp[m];
             dpsin[m][d] -= phi * o2dr[d];
             d2psin[m] += phi * odr2[d];
           }
         }
 
         RealType dphi_diff  = 0.0;
         RealType d2phi_diff = 0.0;
         for (int m = 0; m < nphi; ++m)
           for (int d = 0; d < DIM; ++d)
             dphi_diff = std::max<RealType>(dphi_diff, std::abs(dpsi[m][d] - dpsin[m][d]) / std::abs(dpsin[m][d]));
         for (int m = 0; m < nphi; ++m)
           d2phi_diff = std::max<RealType>(d2phi_diff, std::abs(d2psi[m] - d2psin[m]) / std::abs(d2psin[m]));
         app_log() << "  " << p << " " << dphi_diff << " " << d2phi_diff << std::endl;
         app_log() << "    derivatives" << std::endl;
         for (int m = 0; m < nphi; ++m)
         {
           std::string qn = "";
           for (int d = 0; d < DIM; ++d)
             qn += int2string(state_info[m].quantum_number[d]) + " ";
           app_log() << "    " << qn;
           for (int d = 0; d < DIM; ++d)
             app_log() << real(dpsi[m][d]) << " ";
           app_log() << std::endl;
           app_log() << "    " << qn;
           for (int d = 0; d < DIM; ++d)
             app_log() << real(dpsin[m][d]) << " ";
           app_log() << std::endl;
         }
         app_log() << "    laplacians" << std::endl;
         PosType x = r / length;
         for (int m = 0; m < nphi; ++m)
         {
           std::string qn = "";
           for (int d = 0; d < DIM; ++d)
             qn += int2string(state_info[m].quantum_number[d]) + " ";
           app_log() << "    " << qn << real(d2psi[m] / psi[m]) << std::endl;
           app_log() << "    " << qn << real(d2psin[m] / psi[m]) << std::endl;
         }
         p++;
       }
     }
   }
 
   app_log() << "end SHOSet::test_derivatives" << std::endl;
 }

◆ test_overlap()

void test_overlap ( )

Definition at line 439 of file SHOSet.cpp.

References qmcplusplus::abs(), qmcplusplus::app_log(), SHOSet::bvalues, SHOSet::evaluate_d0(), SHOSet::evaluate_hermite(), SHOSet::length, qmcplusplus::n, SHOSet::prefactors, SHOSet::qn_max, Array< T, D, ALLOC >::resize(), and SPOSet::size().

 {
   app_log() << "SHOSet::test_overlap" << std::endl;
 
 
   //linear
   int d = 0;
 
   app_log() << "  length = " << length << std::endl;
   app_log() << "  prefactors" << std::endl;
   for (int n = 0; n < qn_max[d]; ++n)
     app_log() << "    " << n << " " << prefactors[n] << std::endl;
 
   app_log() << "  1d overlap" << std::endl;
 
   ValueVector vpsi;
   vpsi.resize(size());
   ValueVector psi(&vpsi[0], size());
 
   double xmax = 4.0;
   double dx   = .1;
   double dr   = length * dx;
 
   int nphi = qn_max[d];
   Array<double, 2> omat;
   omat.resize(nphi, nphi);
   for (int i = 0; i < nphi; ++i)
     for (int j = 0; j < nphi; ++j)
       omat(i, j) = 0.0;
 
   PosType xp = 0.0;
   for (double x = -xmax; x < xmax; x += dx)
   {
     xp[d] = x;
     evaluate_hermite(xp);
     evaluate_d0(xp, psi);
 
     for (int i = 0; i < nphi; ++i)
       for (int j = 0; j < nphi; ++j)
         omat(i, j) += bvalues(d, i) * bvalues(d, j) * dr;
   }
 
   for (int i = 0; i < nphi; ++i)
   {
     app_log() << std::endl;
     for (int j = 0; j < nphi; ++j)
       app_log() << omat(i, j) << " ";
   }
   app_log() << std::endl;
 
 
   //volumetric
   app_log() << "  3d overlap" << std::endl;
   double dV = dr * dr * dr;
   nphi      = size();
   omat.resize(nphi, nphi);
   for (int i = 0; i < nphi; ++i)
     for (int j = 0; j < nphi; ++j)
       omat(i, j) = 0.0;
   for (double x = -xmax; x < xmax; x += dx)
     for (double y = -xmax; y < xmax; y += dx)
       for (double z = -xmax; z < xmax; z += dx)
       {
         xp[0] = x;
         xp[1] = y;
         xp[2] = z;
         evaluate_hermite(xp);
         evaluate_d0(xp, psi);
 
         for (int i = 0; i < nphi; ++i)
           for (int j = 0; j < nphi; ++j)
             omat(i, j) += std::abs(psi[i] * psi[j]) * dV;
       }
   for (int i = 0; i < nphi; ++i)
   {
     app_log() << std::endl;
     for (int j = 0; j < nphi; ++j)
       app_log() << omat(i, j) << " ";
   }
   app_log() << std::endl;
 
 
   app_log() << "end SHOSet::test_overlap" << std::endl;
 }

Member Data Documentation

◆ bvalues

Array<RealType, 2> bvalues

Definition at line 61 of file SHOSet.h.

Referenced by SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::initialize(), and SHOSet::test_overlap().

◆ center

PosType center

Definition at line 54 of file SHOSet.h.

Referenced by SHOSet::evaluate_check(), SHOSet::evaluate_v(), SHOSet::evaluate_vgl(), and SHOSet::report().

◆ d0_values

Array<RealType, 2> d0_values

Definition at line 62 of file SHOSet.h.

Referenced by SHOSet::evaluate_check().

◆ d1_values

Array<RealType, 2> d1_values

Definition at line 63 of file SHOSet.h.

Referenced by SHOSet::evaluate_check().

◆ d2_values

Array<RealType, 2> d2_values

Definition at line 64 of file SHOSet.h.

Referenced by SHOSet::evaluate_check().

◆ hermite

Array<RealType, 2> hermite

Definition at line 60 of file SHOSet.h.

Referenced by SHOSet::evaluate_check(), SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_hermite(), and SHOSet::initialize().

◆ length

RealType length

Definition at line 53 of file SHOSet.h.

Referenced by SHOSet::evaluate_check(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::evaluate_v(), SHOSet::evaluate_vgl(), SHOSet::initialize(), SHOSet::report(), SHOSet::test_derivatives(), and SHOSet::test_overlap().

◆ nmax

int nmax

Definition at line 56 of file SHOSet.h.

Referenced by SHOSet::initialize(), and SHOSet::report().

◆ prefactors

std::vector<RealType> prefactors

Definition at line 59 of file SHOSet.h.

Referenced by SHOSet::evaluate_d0(), SHOSet::initialize(), and SHOSet::test_overlap().

◆ qn_max

TinyVector<int, DIM> qn_max

Definition at line 57 of file SHOSet.h.

Referenced by SHOSet::evaluate_check(), SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::evaluate_hermite(), SHOSet::initialize(), SHOSet::report(), and SHOSet::test_overlap().

◆ state_info

std::vector<SHOState> state_info

Definition at line 58 of file SHOSet.h.

Referenced by SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::initialize(), SHOSet::report(), SHOSet::SHOSet(), and SHOSet::test_derivatives().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/HarmonicOscillator/SHOSet.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/HarmonicOscillator/SHOSet.cpp

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ grad_type

◆ value_type

Constructor & Destructor Documentation

◆ SHOSet()

◆ ~SHOSet()

Member Function Documentation

◆ evaluate_check()

◆ evaluate_d0()

◆ evaluate_d1()

◆ evaluate_d2()

◆ evaluate_hermite()

◆ evaluate_notranspose() [1/3]

◆ evaluate_notranspose() [2/3]

◆ evaluate_notranspose() [3/3]

◆ evaluate_v()

◆ evaluate_vgl()

◆ evaluateGradSource() [1/2]

◆ evaluateGradSource() [2/2]

◆ evaluateThirdDeriv()

◆ evaluateValue()

◆ evaluateVGL()

◆ getClassName()

◆ initialize()

◆ makeClone()

◆ not_implemented()

◆ report()

◆ setOrbitalSetSize()

◆ test_derivatives()

◆ test_overlap()

Member Data Documentation

◆ bvalues

◆ center

◆ d0_values

◆ d1_values

◆ d2_values

◆ hermite

◆ length

◆ nmax

◆ prefactors

◆ qn_max

◆ state_info