TWFFastDerivWrapper Class Reference

TWFFastDerivWrapper is a wrapper class for TrialWavefunction that provides separate and low level access to the Jastrow and SPOSet objects. More...

Collaboration diagram for TWFFastDerivWrapper:

Public Types
using	ValueMatrix = SPOSet::ValueMatrix
using	GradMatrix = SPOSet::GradMatrix
using	HessMatrix = SPOSet::HessMatrix
using	IndexType = QMCTraits::IndexType
using	RealType = QMCTraits::RealType
using	ValueType = QMCTraits::ValueType
using	GradType = QMCTraits::GradType
using	ValueVector = SPOSet::ValueVector
using	GradVector = SPOSet::GradVector

Public Member Functions
	TWFFastDerivWrapper ()=default
void	addGroup (const ParticleSet &P, const IndexType groupid, SPOSet *spo)
	Add a particle group. More...
void	addJastrow (WaveFunctionComponent *j)
IndexType	getTWFGroupIndex (const IndexType gid) const
	Takes particle set groupID and returns the TWF internal index for it. More...
void	getM (const ParticleSet &P, std::vector< ValueMatrix > &mmat) const
	Returns the non-rectangular slater matrices M_ij=phi_j(r_i) (N_particle x N_orbs) for each species group. More...
IndexType	getRowM (const ParticleSet &P, const IndexType iel, ValueVector &val) const
	Returns value of all orbitals (relevant to given species/group) at a particular particle coordinate. More...
void	getEGradELaplM (const ParticleSet &P, std::vector< ValueMatrix > &mvec, std::vector< GradMatrix > &gmat, std::vector< ValueMatrix > &lmat) const
	Returns value, gradient, and laplacian matrices for all orbitals and all particles, species by species. More...
void	getIonGradM (const ParticleSet &P, const ParticleSet &source, const int iat, std::vector< std::vector< ValueMatrix >> &dmvec) const
	Returns x,y,z components of ion gradient of slater matrices. More...
void	getIonGradIonGradELaplM (const ParticleSet &P, const ParticleSet &source, int iat, std::vector< std::vector< ValueMatrix >> &dmvec, std::vector< std::vector< GradMatrix >> &dgmat, std::vector< std::vector< ValueMatrix >> &dlmat) const
	Returns x,y,z components of ion gradient of slater matrices and their laplacians. More...
RealType	evaluateJastrowVGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) const
	Evaluates value, gradient, and laplacian of the total jastrow. More...
RealType	evaluateJastrowRatio (ParticleSet &P, const int iel) const
	Given a proposed move of electron iel from r->r', computes exp(J')/exp(J) More...
RealType	calcJastrowRatioGrad (ParticleSet &P, const int iel, GradType &grad) const
	Given a proposed move of electron iel from r->r', computes exp(J(r'))/exp(J(r)) and grad_iel(J(r')).) More...
GradType	evaluateJastrowGradSource (ParticleSet &P, ParticleSet &source, const int iat) const
	Return ionic gradient of J(r). More...
GradType	evaluateJastrowGradSource (ParticleSet &P, ParticleSet &source, const int iat, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad) const
	Return ionic gradients of J(r), grad_iel(J(r)), and lapl_iel(J(r)). More...
void	getGSMatrices (const std::vector< ValueMatrix > &A, std::vector< ValueMatrix > &Aslice) const
	Takes sub matrices of full SPOSet quantities (evaluated on all particles and all orbitals), consistent with ground state occupations. More...
ValueType	computeGSDerivative (const std::vector< ValueMatrix > &Minv, const std::vector< ValueMatrix > &X, const std::vector< ValueMatrix > &dM, const std::vector< ValueMatrix > &dB) const
	Calculates derivative of observable via Tr[M^{-1} dB - X * dM ]. More...
void	invertMatrices (const std::vector< ValueMatrix > &M, std::vector< ValueMatrix > &Minv)
	Helper function that inverts all slater matrices in our species list. More...
void	buildX (const std::vector< ValueMatrix > &Minv, const std::vector< ValueMatrix > &B, std::vector< ValueMatrix > &X)
	Build the auxiliary X=M^-1 B M^-1 matrix. More...
void	wipeMatrices (std::vector< ValueMatrix > &A)
	Goes through a list of matrices and zeros them out. More...
ValueType	trAB (const std::vector< ValueMatrix > &A, const std::vector< ValueMatrix > &B)
	Returns Tr(A*B). More...
IndexType	numGroups () const
	These are query functions to the internal state of various groups and SPOSet info. More...
SPOSet *	getSPOSet (const IndexType sid) const
IndexType	numOrbitals (const IndexType sid) const

Private Attributes
std::vector< SPOSet * >	spos_
std::vector< IndexType >	groups_
std::vector< ValueMatrix >	psi_M_
std::vector< ValueMatrix >	psi_M_inv_
std::vector< WaveFunctionComponent * >	jastrow_list_

Detailed Description

TWFFastDerivWrapper is a wrapper class for TrialWavefunction that provides separate and low level access to the Jastrow and SPOSet objects.

This is so that observables can be recast in matrix form and their derivatives taken efficiently. Currently this is hard coded for ground state slater jastrow wave functions, but generalization to arbitrary occupations and multideterminants are straightforward and will come online as the code is tested and validated.

Please see : J. Chem. Phys. 144, 194105 (2016) https://doi.org/10.1063/1.4948778 for implementation details and formalism.

Definition at line 30 of file TWFFastDerivWrapper.h.

Member Typedef Documentation

GradMatrix

using GradMatrix = SPOSet::GradMatrix

Definition at line 34 of file TWFFastDerivWrapper.h.

GradType

using GradType = QMCTraits::GradType

Definition at line 39 of file TWFFastDerivWrapper.h.

GradVector

using GradVector = SPOSet::GradVector

Definition at line 41 of file TWFFastDerivWrapper.h.

HessMatrix

using HessMatrix = SPOSet::HessMatrix

Definition at line 35 of file TWFFastDerivWrapper.h.

IndexType

using IndexType = QMCTraits::IndexType

Definition at line 36 of file TWFFastDerivWrapper.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 37 of file TWFFastDerivWrapper.h.

ValueMatrix

using ValueMatrix = SPOSet::ValueMatrix

Definition at line 33 of file TWFFastDerivWrapper.h.

ValueType

using ValueType = QMCTraits::ValueType

Definition at line 38 of file TWFFastDerivWrapper.h.

ValueVector

using ValueVector = SPOSet::ValueVector

Definition at line 40 of file TWFFastDerivWrapper.h.

Constructor & Destructor Documentation

TWFFastDerivWrapper()

TWFFastDerivWrapper ( )

default

Member Function Documentation

addGroup()

void addGroup	(	const ParticleSet &	P,
		const IndexType	groupid,
		SPOSet *	spo
	)

Add a particle group.

Here, a "group" corresponds to a subset of particles which are antisymmetric with respect to eachother. TWFFastDerivWrapper ensures that there is a binding between the groupid in ParticleSet and the SPOSet associated with that particle group. This function stores the ParticleSet groupid and SPOSet in a vector for lookup and communication with QMCPACK conventions, but is agnostic to the order of group registration or evaluation.

Parameters

[in]	P.	ParticleSet
[in]	groupid.	ParticleSet groupid to which SPOSet corresponds.
[in]	spo.	Pointer to SPOSet.

Returns

void.

Definition at line 30 of file TWFFastDerivWrapper.cpp.

References TWFFastDerivWrapper::groups_, and TWFFastDerivWrapper::spos_.

{
  if (std::find(groups_.begin(), groups_.end(), gid) == groups_.end())
  {
    groups_.push_back(gid);
    spos_.push_back(spo);
  }
}

addJastrow()

void addJastrow ( WaveFunctionComponent *  j )

inline

Definition at line 58 of file TWFFastDerivWrapper.h.

References TWFFastDerivWrapper::jastrow_list_.

{ jastrow_list_.push_back(j); };

buildX()

void buildX	(	const std::vector< ValueMatrix > &	Minv,
		const std::vector< ValueMatrix > &	B,
		std::vector< ValueMatrix > &	X
	)

Build the auxiliary X=M^-1 B M^-1 matrix.

Parameters

[in]	Minv.	List of slater matrix inverses M^-1 for a given occupation.
[in]	B.	Observable auxiliary matrix for a given occupation.
[in,out]	X.	M^-1*B*M^-1 is stored in this list of matrices.

Returns

Void.

Definition at line 248 of file TWFFastDerivWrapper.cpp.

References B().

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType nspecies = Minv.size();

  for (IndexType id = 0; id < nspecies; id++)
  {
    int ptclnum = Minv[id].rows();
    assert(Minv[id].rows() == Minv[id].cols());
    ValueMatrix tmpmat;
    X[id].resize(ptclnum, ptclnum);
    tmpmat.resize(ptclnum, ptclnum);
    //(B*A^-1)
    for (int i = 0; i < ptclnum; i++)
      for (int j = 0; j < ptclnum; j++)
        for (int k = 0; k < ptclnum; k++)
        {
          tmpmat[i][j] += B[id][i][k] * Minv[id][k][j];
        }
    //A^{-1}*B*A^{-1}
    for (int i = 0; i < ptclnum; i++)
      for (int j = 0; j < ptclnum; j++)
        for (int k = 0; k < ptclnum; k++)
        {
          X[id][i][j] += Minv[id][i][k] * tmpmat[k][j];
        }
  }
}

calcJastrowRatioGrad()

TWFFastDerivWrapper::RealType calcJastrowRatioGrad	(	ParticleSet &	P,
		const int	iel,
		GradType &	grad
	)		const

Given a proposed move of electron iel from r->r', computes exp(J(r'))/exp(J(r)) and grad_iel(J(r')).)

Parameters

[in]	P	electron particle set.
[in]	iel	electron being moved.
[in,out]	grad	grad_iel(J(r')). So iel electron gradient at new position.

Returns

Jastrow ratio.

Definition at line 87 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::convertToReal(), and TWFFastDerivWrapper::jastrow_list_.

Referenced by NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution().

{
  int iel_(iel);
  WaveFunctionComponent::PsiValue r(1.0);
  for (int i = 0; i < jastrow_list_.size(); ++i)
  {
    r *= jastrow_list_[i]->ratioGrad(P, iel_, grad);
  }
  RealType ratio_return(1.0);
  convertToReal(r, ratio_return);
  return ratio_return;
}

computeGSDerivative()

TWFFastDerivWrapper::ValueType computeGSDerivative	(	const std::vector< ValueMatrix > &	Minv,
		const std::vector< ValueMatrix > &	X,
		const std::vector< ValueMatrix > &	dM,
		const std::vector< ValueMatrix > &	dB
	)		const

Calculates derivative of observable via Tr[M^{-1} dB - X * dM ].

Consistent with ground state occupation.

Parameters

[in]	Minv.	inverse of slater matrices for ground state occupations.
[in]	X.	X=M^-1 B M^-1. B observable matrix, and is consistent with ground state occupation.
[in]	dM.	Target derivative of M, and is consistent with ground state occupation.
[in]	dB.	Target derivative of B, and is consistent with ground state occupation.

Returns

Derivative of O psi/psi = Tr[M^{-1} dB - X * dM ]

Definition at line 215 of file TWFFastDerivWrapper.cpp.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType nspecies = Minv.size();
  ValueType dval     = 0.0;
  for (int id = 0; id < nspecies; id++)
  {
    int ptclnum       = Minv[id].rows();
    ValueType dval_id = 0.0;
    for (int i = 0; i < ptclnum; i++)
      for (int j = 0; j < ptclnum; j++)
      {
        //Tr[M^{-1} dB - X * dM ]
        dval_id += Minv[id][i][j] * dB[id][j][i] - X[id][i][j] * dM[id][j][i];
      }
    dval += dval_id;
  }
  return dval;
}

evaluateJastrowGradSource() [1/2]

TWFFastDerivWrapper::GradType evaluateJastrowGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		const int	iat
	)		const

Return ionic gradient of J(r).

Parameters

[in]	P	electron particle set.
[in]	source	ion particle set.
[in]	iat	Ion to take derivative w.r.t.

Returns

Gradient of J(r) w.r.t. ion iat.

Definition at line 102 of file TWFFastDerivWrapper.cpp.

References TWFFastDerivWrapper::jastrow_list_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), and BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv().

{
  GradType grad_iat = GradType();
  for (int i = 0; i < jastrow_list_.size(); ++i)
    grad_iat += jastrow_list_[i]->evalGradSource(P, source, iat);
  return grad_iat;
}

evaluateJastrowGradSource() [2/2]

TWFFastDerivWrapper::GradType evaluateJastrowGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		const int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)		const

Return ionic gradients of J(r), grad_iel(J(r)), and lapl_iel(J(r)).

Parameters

[in]	P	electron particle set.
[in]	source	ion particle set.
[in]	iat	Ion to take derivative w.r.t.
[in,out]	grad_grad	iat ion gradient of electron gradients of J(r).
[in,out]	grad_lapl	iat ion gradient of electron laplacians of J(r).

Returns

Gradient of J(r) w.r.t. ion iat.

Definition at line 112 of file TWFFastDerivWrapper.cpp.

References TWFFastDerivWrapper::jastrow_list_, OHMMS_DIM, and TinyVector< T, D >::size().

{
  GradType grad_iat = GradType();
  for (int dim = 0; dim < OHMMS_DIM; dim++)
    for (int i = 0; i < grad_grad[0].size(); i++)
    {
      grad_grad[dim][i] = GradType();
      lapl_grad[dim][i] = 0.0;
    }
  for (int i = 0; i < jastrow_list_.size(); ++i)
    grad_iat += jastrow_list_[i]->evalGradSource(P, source, iat, grad_grad, lapl_grad);
  return grad_iat;
}

evaluateJastrowRatio()

TWFFastDerivWrapper::RealType evaluateJastrowRatio	(	ParticleSet &	P,
		const int	iel
	)		const

Given a proposed move of electron iel from r->r', computes exp(J')/exp(J)

Parameters

[in]	P	electron particle set.
[in]	iel	electron being moved.

Returns

Jastrow ratio.

Definition at line 72 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::convertToReal(), and TWFFastDerivWrapper::jastrow_list_.

Referenced by NonLocalECPComponent::evaluateOneBodyOpMatrixContribution().

{
  //legacy calls are hit and miss with const.  Remove const for index.
  int iel_(iel);
  WaveFunctionComponent::PsiValue r(1.0);
  for (int i = 0; i < jastrow_list_.size(); ++i)
  {
    r *= jastrow_list_[i]->ratio(P, iel_);
  }

  RealType ratio_return(1.0);
  convertToReal(r, ratio_return);
  return ratio_return;
}

evaluateJastrowVGL()

TWFFastDerivWrapper::RealType evaluateJastrowVGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)		const

Evaluates value, gradient, and laplacian of the total jastrow.

So of J in exp(J).

Parameters

[in]	Particle	set.
[in,out]	Electron	gradients.
[in,out]	Electron	laplacians.

Returns

Jastrow value

Definition at line 57 of file TWFFastDerivWrapper.cpp.

References TWFFastDerivWrapper::jastrow_list_.

Referenced by BareKineticEnergy::evaluateOneBodyOpMatrix(), and BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv().

{
  WaveFunctionComponent::LogValue logpsi = 0.0;
  G                                      = 0.0;
  L                                      = 0.0;
  for (int i = 0; i < jastrow_list_.size(); ++i)
  {
    logpsi += jastrow_list_[i]->evaluateLog(P, G, L);
  }
  RealType rval = std::real(logpsi);
  return rval;
}

getEGradELaplM()

void getEGradELaplM	(	const ParticleSet &	P,
		std::vector< ValueMatrix > &	mvec,
		std::vector< GradMatrix > &	gmat,
		std::vector< ValueMatrix > &	lmat
	)		const

Returns value, gradient, and laplacian matrices for all orbitals and all particles, species by species.

Parameters

[in]	P	particle set.
[in,out]	mvec	Slater matrix M_ij=phi_j(r_i) for each species group.
[in,out]	gmat	electron gradient of slater matrix [G_ij]_a = d/dr_a,i phi_j(r_i). a=x,y,z
[in,out]	lmat	electron laplacian of slater matrix [L_ij] = ^2_i phi_j(r_i).

Returns

Void

Definition at line 131 of file TWFFastDerivWrapper.cpp.

References ParticleSet::first(), TWFFastDerivWrapper::groups_, ParticleSet::last(), and TWFFastDerivWrapper::spos_.

Referenced by BareKineticEnergy::evaluateOneBodyOpMatrix(), and BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv().

{
  IndexType ngroups = mvec.size();
  for (IndexType i = 0; i < ngroups; i++)
  {
    const IndexType gid    = groups_[i];
    const IndexType first  = P.first(i);
    const IndexType last   = P.last(i);
    const IndexType nptcls = last - first;
    const IndexType norbs  = spos_[i]->getOrbitalSetSize();
    spos_[i]->evaluate_notranspose(P, first, last, mvec[i], gmat[i], lmat[i]);
  }
}

getGSMatrices()

void getGSMatrices	(	const std::vector< ValueMatrix > &	A,
		std::vector< ValueMatrix > &	Aslice
	)		const

Takes sub matrices of full SPOSet quantities (evaluated on all particles and all orbitals), consistent with ground state occupations.

Parameters

[in]	A	non-rectangular matrices of SPOSet derived quantities, evaluated on all orbitals and all particles.
[in,out]	Aslice	square matrices consistent with a ground state occupation.

Returns

Void

Definition at line 309 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::Units::distance::A.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType nspecies = A.size();
  Aslice.resize(nspecies);
  for (IndexType id = 0; id < nspecies; id++)
  {
    IndexType ptclnum = A[id].rows();
    Aslice[id].resize(ptclnum, ptclnum);
    for (IndexType i = 0; i < ptclnum; i++)
      for (IndexType j = 0; j < ptclnum; j++)
        Aslice[id][i][j] = A[id][i][j];
  }
}

getIonGradIonGradELaplM()

void getIonGradIonGradELaplM	(	const ParticleSet &	P,
		const ParticleSet &	source,
		int	iat,
		std::vector< std::vector< ValueMatrix >> &	dmvec,
		std::vector< std::vector< GradMatrix >> &	dgmat,
		std::vector< std::vector< ValueMatrix >> &	dlmat
	)		const

Returns x,y,z components of ion gradient of slater matrices and their laplacians.

Parameters

[in]	P	particle set.
[in]	source	ion particle set.
[in]	iat	ion ID w.r.t. which to take derivative.
[in,out]	dmvec	Slater matrix d/dR_{iat,a} M_ij=d/dR_{iat,a} phi_j(r_i) for each species group. First index is a=x,y,z.
[in,out]	dlmat	Slater matrix d/dR_{iat,a} L_ij=d/dR_{iat,a} ^2_i phi_j(r_i) for each species group. First index is a=x,y,z.

Returns

Void

Definition at line 177 of file TWFFastDerivWrapper.cpp.

References ParticleSet::first(), TWFFastDerivWrapper::groups_, ParticleSet::last(), OHMMS_DIM, and TWFFastDerivWrapper::spos_.

Referenced by BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv().

{
  IndexType ngroups = dmvec[0].size();
  for (IndexType i = 0; i < ngroups; i++)
  {
    const IndexType gid    = groups_[i];
    const IndexType first  = P.first(i);
    const IndexType last   = P.last(i);
    const IndexType nptcls = last - first;
    const IndexType norbs  = spos_[i]->getOrbitalSetSize();

    GradMatrix grad_phi;
    HessMatrix grad_grad_phi;
    GradMatrix grad_lapl_phi;

    grad_phi.resize(nptcls, norbs);
    grad_grad_phi.resize(nptcls, norbs);
    grad_lapl_phi.resize(nptcls, norbs);

    spos_[i]->evaluateGradSource(P, first, last, source, iat, grad_phi, grad_grad_phi, grad_lapl_phi);

    for (IndexType idim = 0; idim < OHMMS_DIM; idim++)
      for (IndexType iptcl = 0; iptcl < nptcls; iptcl++)
        for (IndexType iorb = 0; iorb < norbs; iorb++)
        {
          dmvec[idim][i][iptcl][iorb] += grad_phi[iptcl][iorb][idim];
          dlmat[idim][i][iptcl][iorb] += grad_lapl_phi[iptcl][iorb][idim];
          for (IndexType ielec = 0; ielec < OHMMS_DIM; ielec++)
            dgmat[idim][i][iptcl][iorb][ielec] += grad_grad_phi[iptcl][iorb](idim, ielec);
        }
  }
}

getIonGradM()

void getIonGradM	(	const ParticleSet &	P,
		const ParticleSet &	source,
		const int	iat,
		std::vector< std::vector< ValueMatrix >> &	dmvec
	)		const

Returns x,y,z components of ion gradient of slater matrices.

Parameters

[in]	P	particle set.
[in]	source	ion particle set.
[in]

Definition at line 148 of file TWFFastDerivWrapper.cpp.

References ParticleSet::first(), TWFFastDerivWrapper::groups_, ParticleSet::last(), OHMMS_DIM, and TWFFastDerivWrapper::spos_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType ngroups = dmvec[0].size();
  for (IndexType i = 0; i < ngroups; i++)
  {
    const IndexType gid    = groups_[i];
    const IndexType first  = P.first(i);
    const IndexType last   = P.last(i);
    const IndexType nptcls = last - first;
    const IndexType norbs  = spos_[i]->getOrbitalSetSize();

    GradMatrix grad_phi;

    grad_phi.resize(nptcls, norbs);

    spos_[i]->evaluateGradSource(P, first, last, source, iat, grad_phi);

    for (IndexType idim = 0; idim < OHMMS_DIM; idim++)
      for (IndexType iptcl = 0; iptcl < nptcls; iptcl++)
        for (IndexType iorb = 0; iorb < norbs; iorb++)
        {
          dmvec[idim][i][iptcl][iorb] += grad_phi[iptcl][iorb][idim];
        }
  }
}

getM()

void getM	(	const ParticleSet &	P,
		std::vector< ValueMatrix > &	mmat
	)		const

Returns the non-rectangular slater matrices M_ij=phi_j(r_i) (N_particle x N_orbs) for each species group.

Parameters

[in]	P	particle set.
[in,out]	mmat	Output vector of slater matrices. Each vector entry corresponds to a different particle group.

Returns

Void

Definition at line 39 of file TWFFastDerivWrapper.cpp.

References ParticleSet::first(), TWFFastDerivWrapper::groups_, ParticleSet::last(), and TWFFastDerivWrapper::spos_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType ngroups = spos_.size();
  for (IndexType i = 0; i < ngroups; i++)
  {
    const IndexType gid    = groups_[i];
    const IndexType first  = P.first(i);
    const IndexType last   = P.last(i);
    const IndexType nptcls = last - first;
    const IndexType norbs  = spos_[i]->getOrbitalSetSize();
    GradMatrix tmpgmat;
    ValueMatrix tmplmat;
    tmpgmat.resize(nptcls, norbs);
    tmplmat.resize(nptcls, norbs);
    spos_[i]->evaluate_notranspose(P, first, last, mvec[i], tmpgmat, tmplmat);
  }
}

getRowM()

TWFFastDerivWrapper::IndexType getRowM	(	const ParticleSet &	P,
		const IndexType	iel,
		ValueVector &	val
	)		const

Returns value of all orbitals (relevant to given species/group) at a particular particle coordinate.

Parameters

[in]	P	particle set.
[in]	iel	particle ID.
[in,out]	val	Vector of phi_i(r_iel) for all i=0,Norbs.

Returns

Void

Definition at line 324 of file TWFFastDerivWrapper.cpp.

References ParticleSet::getGroupID(), TWFFastDerivWrapper::getTWFGroupIndex(), and TWFFastDerivWrapper::spos_.

Referenced by NonLocalECPComponent::evaluateOneBodyOpMatrixContribution().

{
  IndexType gid = P.getGroupID(iel);
  IndexType sid = getTWFGroupIndex(gid);

  GradVector tempg;
  ValueVector templ;

  IndexType norbs = spos_[sid]->getOrbitalSetSize();

  tempg.resize(norbs);
  templ.resize(norbs);

  spos_[sid]->evaluateVGL(P, iel, val, tempg, templ);

  return sid;
}

getSPOSet()

SPOSet* getSPOSet ( const IndexType  sid ) const

inline

Definition at line 84 of file TWFFastDerivWrapper.h.

References TWFFastDerivWrapper::spos_.

Referenced by NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution().

{ return spos_[sid]; };

getTWFGroupIndex()

TWFFastDerivWrapper::IndexType getTWFGroupIndex

(

const IndexType

gid

)

const

Takes particle set groupID and returns the TWF internal index for it.

ParticleSet groups can be registered in whichever order. However, the internal indexing of TWFFastDerivWrapper keeps track on a first-come, first serve basis. That is, if I register particle groups 3, 1, and 0 in that order, then the internal indexing goes like 0->3, 1->1, 2->0. Thus, this function looks up where in the internal indexing scheme ParticleSet gid is located. This is necessary, since the matrix list data structures follow the internal TWF indexing.

Parameters

[in]

gid.

ParticleSet group ID to look up.

Returns

The corresponding internal groupID.

Definition at line 18 of file TWFFastDerivWrapper.cpp.

References TWFFastDerivWrapper::groups_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), and TWFFastDerivWrapper::getRowM().

{
  IndexType return_group_index(-1);
  for (IndexType i = 0; i < groups_.size(); i++)
    if (gid == groups_[i])
      return_group_index = i;

  assert(return_group_index != -1);

  return return_group_index;
}

invertMatrices()

void invertMatrices	(	const std::vector< ValueMatrix > &	M,
		std::vector< ValueMatrix > &	Minv
	)

Helper function that inverts all slater matrices in our species list.

Parameters

[in]	M.	List of slater matrices for each species. These are square and consistent with some occupation.
[in,out]	Minv.	The species by species list of inverted matrices from M.

Returns

Void.

Definition at line 237 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::invert_matrix().

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType nspecies = M.size();
  for (IndexType id = 0; id < nspecies; id++)
  {
    assert(M[id].cols() == M[id].rows());
    Minv[id] = M[id];
    invert_matrix(Minv[id]);
  }
}

numGroups()

IndexType numGroups ( ) const

inline

These are query functions to the internal state of various groups and SPOSet info.

All group indices will refer to the internal group indices. Convert from ParticleSet to TWF group first!

Source of truth for orbital sizes will be the individual SPOSets. Particle group sizes will be ParticleSet in conjunction with groupID maps.

Definition at line 83 of file TWFFastDerivWrapper.h.

References TWFFastDerivWrapper::spos_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{ return spos_.size(); };

numOrbitals()

IndexType numOrbitals ( const IndexType  sid ) const

inline

Definition at line 85 of file TWFFastDerivWrapper.h.

References TWFFastDerivWrapper::spos_.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), and BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv().

{ return spos_[sid]->size(); };

trAB()

TWFFastDerivWrapper::ValueType trAB	(	const std::vector< ValueMatrix > &	A,
		const std::vector< ValueMatrix > &	B
	)

Returns Tr(A*B).

Actually, we assume a block diagonal structure, so this is really Sum_i Tr(A_i*B_i), where i is the species index.

Parameters

[in]	A.	Vector of matrices A.
[in]	B.	Vector of matrices B.

Returns

Value of Sum_i Tr(A_i*B_i).

Definition at line 286 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::Units::distance::A, and B().

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  IndexType nspecies = A.size();
  assert(A.size() == B.size());
  ValueType val = 0.0;
  //Now to compute the kinetic energy
  for (IndexType id = 0; id < nspecies; id++)
  {
    int ptclnum      = A[id].rows();
    ValueType val_id = 0.0;
    assert(A[id].cols() == B[id].rows() && A[id].rows() == B[id].cols());
    for (int i = 0; i < A[id].rows(); i++)
      for (int j = 0; j < A[id].cols(); j++)
      {
        val_id += A[id][i][j] * B[id][j][i];
      }
    val += val_id;
  }

  return val;
}

wipeMatrices()

void wipeMatrices

(

std::vector< ValueMatrix > &

A

)

Goes through a list of matrices and zeros them out.

Does this in place.

Parameters

[in,out]

A.

The list of matrices to be zeroed out. After call, A is all zeros.

Returns

Void.

Definition at line 278 of file TWFFastDerivWrapper.cpp.

References qmcplusplus::Units::distance::A.

Referenced by QMCHamiltonian::evaluateIonDerivsDeterministicFast().

{
  for (IndexType id = 0; id < A.size(); id++)
  {
    A[id] = 0.0;
  }
}

Member Data Documentation

groups_

std::vector<IndexType> groups_

private

Definition at line 271 of file TWFFastDerivWrapper.h.

Referenced by TWFFastDerivWrapper::addGroup(), TWFFastDerivWrapper::getEGradELaplM(), TWFFastDerivWrapper::getIonGradIonGradELaplM(), TWFFastDerivWrapper::getIonGradM(), TWFFastDerivWrapper::getM(), and TWFFastDerivWrapper::getTWFGroupIndex().

jastrow_list_

std::vector<WaveFunctionComponent*> jastrow_list_

private

Definition at line 274 of file TWFFastDerivWrapper.h.

Referenced by TWFFastDerivWrapper::addJastrow(), TWFFastDerivWrapper::calcJastrowRatioGrad(), TWFFastDerivWrapper::evaluateJastrowGradSource(), TWFFastDerivWrapper::evaluateJastrowRatio(), and TWFFastDerivWrapper::evaluateJastrowVGL().

psi_M_

std::vector<ValueMatrix> psi_M_

private

Definition at line 272 of file TWFFastDerivWrapper.h.

psi_M_inv_

std::vector<ValueMatrix> psi_M_inv_

private

Definition at line 273 of file TWFFastDerivWrapper.h.

spos_

std::vector<SPOSet*> spos_

private

Definition at line 270 of file TWFFastDerivWrapper.h.

Referenced by TWFFastDerivWrapper::addGroup(), TWFFastDerivWrapper::getEGradELaplM(), TWFFastDerivWrapper::getIonGradIonGradELaplM(), TWFFastDerivWrapper::getIonGradM(), TWFFastDerivWrapper::getM(), TWFFastDerivWrapper::getRowM(), TWFFastDerivWrapper::getSPOSet(), TWFFastDerivWrapper::numGroups(), and TWFFastDerivWrapper::numOrbitals().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/TWFFastDerivWrapper.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/TWFFastDerivWrapper.cpp