SOECPComponent Class Reference

class SOECPComponent brief Computes the nonlocal spin-orbit interaction . More...

Inheritance diagram for SOECPComponent:

Collaboration diagram for SOECPComponent:

Public Member Functions
	SOECPComponent ()
	~SOECPComponent ()
SOECPComponent *	makeClone (const ParticleSet &qp)
void	add (int l, RadialPotentialType *pp)
	add a new Spin-Orbit component More...
void	resize_warrays (int n, int m, int s)
void	rotateQuadratureGrid (const TensorType &rmat)
RealType	evaluateOne (ParticleSet &W, int iat, TrialWaveFunction &Psi, int iel, RealType r, const PosType &dr)
	Evaluate the spin orbit pp contribution to total energy from ion "iat" and electron "iel". More...
RealType	calculateProjector (RealType r, const PosType &dr, RealType sold)
RealType	evaluateOneExactSpinIntegration (ParticleSet &W, const int iat, const TrialWaveFunction &psi, const int iel, const RealType r, const PosType &dr)
RealType	evaluateValueAndDerivatives (ParticleSet &P, int iat, TrialWaveFunction &psi, int iel, RealType r, const PosType &dr, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
void	print (std::ostream &os)
void	initVirtualParticle (const ParticleSet &qp)
void	deleteVirtualParticle ()
void	setRmax (RealType rmax)
RealType	getRmax () const
void	setLmax (int lmax)
int	getLmax () const
int	getNknot () const
int	getSknot () const
const VirtualParticleSet *	getVP () const

Static Public Member Functions
static void	mw_evaluateOne (const RefVectorWithLeader< SOECPComponent > &soecp_component_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVectorWithLeader< TrialWaveFunction > &psi_list, const RefVector< const NLPPJob< RealType >> &joblist, std::vector< RealType > &pairpots, ResourceCollection &collection)

Private Types
using	SpherGridType = std::vector< PosType >
using	GridType = OneDimGridBase< RealType >
using	RadialPotentialType = OneDimCubicSpline< RealType >
using	ValueMatrix = SPOSet::ValueMatrix

Private Member Functions
void	buildTotalQuadrature (const RealType r, const PosType &dr, const RealType sold)

Static Private Member Functions
static ComplexType	sMatrixElements (RealType s1, RealType s2, int dim)
static ComplexType	lmMatrixElements (int l, int m1, int m2, int dim)
static ComplexType	matrixElementDecomposed (int l, int m1, int m2, RealType spin, bool plus=true)
static int	kroneckerDelta (int x, int y)

Private Attributes
int	lmax_
	Non Local part: angular momentum, potential and grid. More...
int	nchannel_
	the number of non-local channels More...
int	nknot_
int	sknot_
int	total_knots_
RealType	rmax_
	Maximum cutoff the non-local pseudopotential. More...
aligned_vector< int >	angpp_m_
	Angular momentum map. More...
std::vector< RadialPotentialType * >	sopp_m_
	Non-Local part of the pseudo-potential. More...
std::vector< PosType >	deltaV_
std::vector< RealType >	deltaS_
SpherGridType	sgridxyz_m_
SpherGridType	rrotsgrid_m_
std::vector< ValueType >	psiratio_
std::vector< ValueType >	vrad_
std::vector< RealType >	sgridweight_m_
std::vector< RealType >	spin_quad_weights_
std::vector< ValueType >	wvec_
Matrix< ValueType >	dratio_
Vector< ValueType >	dlogpsi_vp_
VirtualParticleSet *	vp_

Friends
struct	ECPComponentBuilder
class	testing::TestSOECPotential
RealType	getSplinedSOPot (SOECPComponent *so_pp, int l, double r)
	API for accessing the value of an SO radial potential at distance r. For unit and other testing. More...
void	copyGridUnrotatedForTest (SOECPComponent &nlpp)

Additional Inherited Members
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 > >

Detailed Description

class SOECPComponent brief Computes the nonlocal spin-orbit interaction .

details This computes the nonlocal spin-orbit interaction between a single ion species and a given electron.
Currently, this class does nothing other than generate and store for different orbital angular momenta. Implementation coming soon!

Definition at line 40 of file SOECPComponent.h.

Member Typedef Documentation

GridType

using GridType = OneDimGridBase<RealType>

private

Definition at line 44 of file SOECPComponent.h.

RadialPotentialType

using RadialPotentialType = OneDimCubicSpline<RealType>

private

Definition at line 45 of file SOECPComponent.h.

SpherGridType

using SpherGridType = std::vector<PosType>

private

Definition at line 43 of file SOECPComponent.h.

ValueMatrix

using ValueMatrix = SPOSet::ValueMatrix

private

Definition at line 46 of file SOECPComponent.h.

Constructor & Destructor Documentation

SOECPComponent()

SOECPComponent

(

)

Definition at line 22 of file SOECPComponent.cpp.

Referenced by SOECPComponent::makeClone().

    : lmax_(0), nchannel_(0), nknot_(0), sknot_(0), total_knots_(0), rmax_(-1), vp_(nullptr)
{}

~SOECPComponent()

~SOECPComponent

(

)

Definition at line 26 of file SOECPComponent.cpp.

References SOECPComponent::sopp_m_, and SOECPComponent::vp_.

{
  for (int i = 0; i < sopp_m_.size(); i++)
    delete sopp_m_[i];
  if (vp_)
    delete vp_;
}

Member Function Documentation

add()

void add	(	int	l,
		RadialPotentialType *	pp
	)

add a new Spin-Orbit component

Definition at line 51 of file SOECPComponent.cpp.

References SOECPComponent::angpp_m_, and SOECPComponent::sopp_m_.

{
  angpp_m_.push_back(l);
  sopp_m_.push_back(pp);
}

buildTotalQuadrature()

void buildTotalQuadrature ( const RealType  r, const PosType &  dr, const RealType  sold  )

private

Definition at line 430 of file SOECPComponent.cpp.

References SOECPComponent::deltaS_, SOECPComponent::deltaV_, SOECPComponent::nchannel_, SOECPComponent::nknot_, SOECPComponent::rrotsgrid_m_, SOECPComponent::sgridweight_m_, SOECPComponent::sknot_, SOECPComponent::sopp_m_, SOECPComponent::spin_quad_weights_, SOECPComponent::total_knots_, and SOECPComponent::vrad_.

Referenced by SOECPComponent::evaluateOne(), SOECPComponent::evaluateValueAndDerivatives(), and SOECPComponent::mw_evaluateOne().

{
  int count = 0;
  RealType smin(0.0);
  RealType smax(TWOPI);
  RealType dS = (smax - smin) / sknot_; //step size for spin


  //for a given spin point in the Simpsons integration, this will copy the spatial quadrature points into
  //the global quadrature arrays which includes spin and spatial quadrature.
  //Sets deltaS_, deltaV_, and spin_quad_weights_ accordingly.
  auto addSpatialQuadrature = [&](const int is, const RealType r, const PosType& dr, const RealType ds,
                                  const RealType spin_weight) {
    for (int iq = 0; iq < nknot_; iq++)
    {
      int offset      = is * nknot_ + iq;
      deltaV_[offset] = r * rrotsgrid_m_[iq] - dr;
      deltaS_[offset] = ds;
      //spin integral norm is 1/(2.0 * pi), spatial integral has 4.0 * pi, so overall weight is 2
      spin_quad_weights_[offset] = 2.0 * spin_weight * sgridweight_m_[iq];
      count++;
    }
  };

  //simpsons 1/3 rule for spin integral

  //odd points
  for (int is = 1; is <= sknot_ - 1; is += 2)
  {
    RealType snew = smin + is * dS;
    addSpatialQuadrature(is, r, dr, snew - sold, RealType(4. / 3.) * dS);
  }

  //even points
  for (int is = 2; is <= sknot_ - 2; is += 2)
  {
    RealType snew = smin + is * dS;
    addSpatialQuadrature(is, r, dr, snew - sold, RealType(2. / 3.) * dS);
  }

  //end points
  addSpatialQuadrature(0, r, dr, smin - sold, RealType(1. / 3.) * dS);
  addSpatialQuadrature(sknot_, r, dr, smax - sold, RealType(1. / 3.) * dS);

  assert(count == total_knots_);

  //also set the radial function
  for (int ip = 0; ip < nchannel_; ip++)
    vrad_[ip] = sopp_m_[ip]->splint(r);
}

calculateProjector()

SOECPComponent::RealType calculateProjector	(	RealType	r,
		const PosType &	dr,
		RealType	sold
	)

Definition at line 182 of file SOECPComponent.cpp.

References qmcplusplus::conj(), SOECPComponent::deltaS_, SOECPComponent::lmMatrixElements(), SOECPComponent::nchannel_, SOECPComponent::nknot_, SOECPComponent::psiratio_, SOECPComponent::rrotsgrid_m_, SOECPComponent::sMatrixElements(), qmcplusplus::sphericalHarmonic(), SOECPComponent::spin_quad_weights_, SOECPComponent::total_knots_, and SOECPComponent::vrad_.

Referenced by SOECPComponent::evaluateOne(), and SOECPComponent::mw_evaluateOne().

{
  ComplexType pairpot;
  for (int iq = 0; iq < total_knots_; iq++)
  {
    RealType snew = sold + deltaS_[iq];
    ComplexType lsum;
    for (int il = 0; il < nchannel_; il++)
    {
      int l = il + 1; //nchannels starts at l=1, so 0th element is p not s
      ComplexType msums;
      for (int m1 = -l; m1 <= l; m1++)
      {
        ComplexType Y = sphericalHarmonic(l, m1, dr);
        for (int m2 = -l; m2 <= l; m2++)
        {
          ComplexType ldots;
          for (int id = 0; id < 3; id++)
            ldots += lmMatrixElements(l, m1, m2, id) * sMatrixElements(sold, snew, id);
          ComplexType cY = std::conj(sphericalHarmonic(l, m2, rrotsgrid_m_[iq % nknot_]));
          msums += Y * cY * ldots;
        }
      }
      lsum += vrad_[il] * msums;
    }
    pairpot += psiratio_[iq] * lsum * spin_quad_weights_[iq];
  }
  return std::real(pairpot);
}

deleteVirtualParticle()

void deleteVirtualParticle

(

)

Definition at line 44 of file SOECPComponent.cpp.

References SOECPComponent::vp_.

{
  if (vp_)
    delete vp_;
  vp_ = nullptr;
}

evaluateOne()

SOECPComponent::RealType evaluateOne	(	ParticleSet &	W,
		int	iat,
		TrialWaveFunction &	Psi,
		int	iel,
		RealType	r,
		const PosType &	dr
	)

Evaluate the spin orbit pp contribution to total energy from ion "iat" and electron "iel".

Parameters

W	electron particle set.
iat	index of ion.
Psi	trial wave function object
iel	index of electron
r	the distance between ion iat and electron iel.
dr	displacement from ion iat to electron iel.

Returns

RealType Contribution to ${V}{}$ from ion iat and electron iel.

Definition at line 155 of file SOECPComponent.cpp.

References SOECPComponent::buildTotalQuadrature(), TrialWaveFunction::calcRatio(), SOECPComponent::calculateProjector(), SOECPComponent::deltaS_, SOECPComponent::deltaV_, TrialWaveFunction::evaluateRatios(), VirtualParticleSet::makeMovesWithSpin(), ParticleSet::makeMoveWithSpin(), SOECPComponent::psiratio_, ParticleSet::rejectMove(), TrialWaveFunction::resetPhaseDiff(), ParticleSet::spins, SOECPComponent::total_knots_, and SOECPComponent::vp_.

{
  RealType sold = W.spins[iel];
  buildTotalQuadrature(r, dr, sold);

  if (vp_)
  {
    vp_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
    Psi.evaluateRatios(*vp_, psiratio_);
  }
  else
    for (int iq = 0; iq < total_knots_; iq++)
    {
      W.makeMoveWithSpin(iel, deltaV_[iq], deltaS_[iq]);
      psiratio_[iq] = Psi.calcRatio(W, iel);
      W.rejectMove(iel);
      Psi.resetPhaseDiff();
    }

  return calculateProjector(r, dr, sold);
}

evaluateOneExactSpinIntegration()

SOECPComponent::RealType evaluateOneExactSpinIntegration	(	ParticleSet &	W,
		const int	iat,
		const TrialWaveFunction &	psi,
		const int	iel,
		const RealType	r,
		const PosType &	dr
	)

Definition at line 212 of file SOECPComponent.cpp.

References qmcplusplus::conj(), SOECPComponent::deltaV_, TrialWaveFunction::evaluateSpinorRatios(), VirtualParticleSet::makeMoves(), SOECPComponent::matrixElementDecomposed(), SOECPComponent::nchannel_, SOECPComponent::nknot_, SOECPComponent::psiratio_, SOECPComponent::rrotsgrid_m_, SOECPComponent::sgridweight_m_, SOECPComponent::sopp_m_, qmcplusplus::sphericalHarmonic(), ParticleSet::spins, SOECPComponent::vp_, and SOECPComponent::vrad_.

{
#ifdef QMC_COMPLEX
  RealType sold = W.spins[iel];

  using ValueVector = SPOSet::ValueVector;
  std::pair<ValueVector, ValueVector> spinor_multiplier;
  auto& up_row = spinor_multiplier.first;
  auto& dn_row = spinor_multiplier.second;
  up_row.resize(nknot_);
  dn_row.resize(nknot_);

  //buildQuadraturePointDeltaPositions
  for (int j = 0; j < nknot_; j++)
    deltaV_[j] = r * rrotsgrid_m_[j] - dr;
  vp_->makeMoves(W, iel, deltaV_, true, iat);

  //calculate radial potentials
  for (int ip = 0; ip < nchannel_; ip++)
    vrad_[ip] = sopp_m_[ip]->splint(r);

  for (int iq = 0; iq < nknot_; iq++)
  {
    up_row[iq] = 0.0;
    dn_row[iq] = 0.0;
    for (int il = 0; il < nchannel_; il++)
    {
      int l = il + 1;
      for (int m1 = -l; m1 <= l; m1++)
      {
        ComplexType Y = sphericalHarmonic(l, m1, dr);
        for (int m2 = -l; m2 <= l; m2++)
        {
          ComplexType cY    = std::conj(sphericalHarmonic(l, m2, rrotsgrid_m_[iq]));
          ComplexType so_up = matrixElementDecomposed(l, m1, m2, sold, true);
          ComplexType so_dn = matrixElementDecomposed(l, m1, m2, sold, false);
          RealType fourpi   = 4.0 * M_PI;
          //Note: Need 4pi weight. In Normal NonLocalECP, 1/4Pi generated from transformation to legendre polynomials and gets absorbed into the
          // quadrature integration. We don't get the 1/4Pi from legendre here, so we need to scale by 4Pi.
          up_row[iq] += fourpi * vrad_[il] * Y * cY * so_up;
          dn_row[iq] += fourpi * vrad_[il] * Y * cY * so_dn;
        }
      }
    }
  }

  psi.evaluateSpinorRatios(*vp_, spinor_multiplier, psiratio_);
  ComplexType pairpot;
  for (size_t iq = 0; iq < nknot_; iq++)
    pairpot += psiratio_[iq] * sgridweight_m_[iq];
  return std::real(pairpot);
#else
  throw std::runtime_error("SOECPComponent::evaluateOneBodyOpMatrixContribution only implemented in complex build");
#endif
}

evaluateValueAndDerivatives()

SOECPComponent::RealType evaluateValueAndDerivatives	(	ParticleSet &	P,
		int	iat,
		TrialWaveFunction &	psi,
		int	iel,
		RealType	r,
		const PosType &	dr,
		const opt_variables_type &	optvars,
		const Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

Definition at line 348 of file SOECPComponent.cpp.

References ParticleSet::acceptMove(), TrialWaveFunction::acceptMove(), Vector< T, Alloc >::begin(), SOECPComponent::buildTotalQuadrature(), TrialWaveFunction::calcRatio(), qmcplusplus::conj(), Matrix< T, Alloc >::data(), Vector< T, Alloc >::data(), SOECPComponent::deltaS_, SOECPComponent::deltaV_, SOECPComponent::dlogpsi_vp_, SOECPComponent::dratio_, Vector< T, Alloc >::end(), TrialWaveFunction::evaluateDerivativesWF(), TrialWaveFunction::evaluateDerivRatios(), BLAS::gemv(), SOECPComponent::lmMatrixElements(), VirtualParticleSet::makeMovesWithSpin(), ParticleSet::makeMoveWithSpin(), SOECPComponent::nchannel_, SOECPComponent::nknot_, VariableSet::num_active_vars, SOECPComponent::psiratio_, ParticleSet::R, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), SOECPComponent::rrotsgrid_m_, Vector< T, Alloc >::size(), SOECPComponent::sMatrixElements(), SOECPComponent::sopp_m_, qmcplusplus::sphericalHarmonic(), SOECPComponent::spin_quad_weights_, ParticleSet::spins, SOECPComponent::total_knots_, SOECPComponent::vp_, and SOECPComponent::wvec_.

{
#ifndef QMC_COMPLEX
  throw std::runtime_error("SOECPComponent::evaluateValueAndDerivatives should not be called in real build\n");
#else

  const size_t num_vars = optvars.num_active_vars;
  dratio_.resize(total_knots_, num_vars);
  dlogpsi_vp_.resize(dlogpsi.size());
  wvec_.resize(total_knots_);

  RealType sold = W.spins[iel];
  buildTotalQuadrature(r, dr, sold);

  //Now we have all the spin and spatial quadrature points acculated to use in evaluation
  //Now we need to obtain dlogpsi and dlogpsi_vp
  if (vp_)
  {
    // Compute ratios with VP
    vp_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
    Psi.evaluateDerivRatios(*vp_, optvars, psiratio_, dratio_);
  }
  else
    for (int iq = 0; iq < total_knots_; iq++)
    {
      PosType posold = W.R[iel];
      W.makeMoveWithSpin(iel, deltaV_[iq], deltaS_[iq]);
      psiratio_[iq] = Psi.calcRatio(W, iel);
      Psi.acceptMove(W, iel);
      W.acceptMove(iel);

      std::fill(dlogpsi_vp_.begin(), dlogpsi_vp_.end(), 0.0);
      Psi.evaluateDerivativesWF(W, optvars, dlogpsi_vp_);
      for (int v = 0; v < dlogpsi_vp_.size(); ++v)
        dratio_(iq, v) = dlogpsi_vp_[v] - dlogpsi[v];

      W.makeMoveWithSpin(iel, -deltaV_[iq], -deltaS_[iq]);
      Psi.calcRatio(W, iel);
      Psi.acceptMove(W, iel);
      W.acceptMove(iel);
    }

  ComplexType pairpot;
  for (int iq = 0; iq < total_knots_; iq++)
  {
    ComplexType lsum;
    for (int il = 0; il < nchannel_; il++)
    {
      int l = il + 1;
      ComplexType msums;
      for (int m1 = -l; m1 <= l; m1++)
      {
        ComplexType Y = sphericalHarmonic(l, m1, dr);
        for (int m2 = -l; m2 <= l; m2++)
        {
          ComplexType ldots;
          for (int id = 0; id < 3; id++)
            ldots += lmMatrixElements(l, m1, m2, id) * sMatrixElements(W.spins[iel], W.spins[iel] + deltaS_[iq], id);
          ComplexType cY = std::conj(sphericalHarmonic(l, m2, rrotsgrid_m_[iq % nknot_]));
          msums += Y * cY * ldots;
        }
      }
      lsum += sopp_m_[il]->splint(r) * msums;
    }
    wvec_[iq] = lsum * psiratio_[iq] * spin_quad_weights_[iq];
    pairpot += wvec_[iq];
  }

  BLAS::gemv('N', num_vars, total_knots_, 1.0, dratio_.data(), num_vars, wvec_.data(), 1, 1.0, dhpsioverpsi.data(), 1);

  return std::real(pairpot);
#endif
}

getLmax()

int getLmax ( ) const

inline

Definition at line 148 of file SOECPComponent.h.

References SOECPComponent::lmax_.

{ return lmax_; }

getNknot()

int getNknot ( ) const

inline

Definition at line 149 of file SOECPComponent.h.

References SOECPComponent::nknot_.

{ return nknot_; }

getRmax()

RealType getRmax ( ) const

inline

Definition at line 146 of file SOECPComponent.h.

References SOECPComponent::rmax_.

{ return rmax_; }

getSknot()

int getSknot ( ) const

inline

Definition at line 150 of file SOECPComponent.h.

References SOECPComponent::sknot_.

{ return sknot_; }

getVP()

const VirtualParticleSet* getVP ( ) const

inline

Definition at line 152 of file SOECPComponent.h.

References SOECPComponent::vp_.

{ return vp_; };

initVirtualParticle()

void initVirtualParticle

(

const ParticleSet &

qp

)

Definition at line 36 of file SOECPComponent.cpp.

References outputManager, OutputManagerClass::pause(), OutputManagerClass::resume(), SOECPComponent::total_knots_, and SOECPComponent::vp_.

{
  assert(vp_ == nullptr);
  outputManager.pause();
  vp_ = new VirtualParticleSet(qp, total_knots_);
  outputManager.resume();
}

kroneckerDelta()

int kroneckerDelta ( int  x, int  y  )

staticprivate

Definition at line 90 of file SOECPComponent.cpp.

Referenced by SOECPComponent::lmMatrixElements().

{ return (x == y) ? 1 : 0; }

lmMatrixElements()

SOECPComponent::ComplexType lmMatrixElements ( int  l, int  m1, int  m2, int  dim  )

staticprivate

Definition at line 108 of file SOECPComponent.cpp.

References APP_ABORT, SOECPComponent::kroneckerDelta(), and qmcplusplus::sqrt().

Referenced by SOECPComponent::calculateProjector(), SOECPComponent::evaluateValueAndDerivatives(), and SOECPComponent::matrixElementDecomposed().

{
  ComplexType val;
  RealType onehalf = 0.5;
  RealType zero    = 0.0;
  switch (dim)
  {
  case 0: //x
    val = onehalf *
        ComplexType(std::sqrt(l * (l + 1) - m2 * (m2 + 1)) * kroneckerDelta(m1, m2 + 1) +
                        std::sqrt(l * (l + 1) - m2 * (m2 - 1)) * kroneckerDelta(m1, m2 - 1),
                    zero);
    return val;
  case 1:
    val = onehalf *
        ComplexType(0.0,
                    std::sqrt(l * (l + 1) - m2 * (m2 - 1)) * kroneckerDelta(m1, m2 - 1) -
                        std::sqrt(l * (l + 1) - m2 * (m2 + 1)) * kroneckerDelta(m1, m2 + 1));
    return val;
  case 2:
    val = ComplexType(m2 * kroneckerDelta(m1, m2), zero);
    return val;
  default:
    APP_ABORT("SOECPComponent::lMatrixElements Invalid operator dimension\n");
    return 0;
  }
}

makeClone()

SOECPComponent * makeClone

(

const ParticleSet &

qp

)

Definition at line 57 of file SOECPComponent.cpp.

References SOECPComponent::SOECPComponent(), SOECPComponent::sopp_m_, SOECPComponent::total_knots_, and SOECPComponent::vp_.

{
  SOECPComponent* myclone = new SOECPComponent(*this);
  for (int i = 0; i < sopp_m_.size(); i++)
    myclone->sopp_m_[i] = sopp_m_[i]->makeClone();
  if (vp_)
    myclone->vp_ = new VirtualParticleSet(qp, total_knots_);
  return myclone;
}

matrixElementDecomposed()

SOECPComponent::ComplexType matrixElementDecomposed ( int  l, int  m1, int  m2, RealType  spin, bool  plus = true  )

staticprivate

Definition at line 136 of file SOECPComponent.cpp.

References qmcplusplus::cos(), SOECPComponent::lmMatrixElements(), qmcplusplus::Units::mass::mp, qmcplusplus::Units::distance::pm, and qmcplusplus::sin().

Referenced by SOECPComponent::evaluateOneExactSpinIntegration().

{
  RealType pm = plus ? RealType(1) : RealType(-1);
  RealType mp = -1 * pm;


  ComplexType lx = lmMatrixElements(l, m1, m2, 0);
  ComplexType ly = lmMatrixElements(l, m1, m2, 1);
  ComplexType lz = lmMatrixElements(l, m1, m2, 2);

  RealType cos2s = std::cos(2 * spin);
  RealType sin2s = std::sin(2 * spin);
  ComplexType phase(cos2s, mp * sin2s);
  ComplexType eye(0, 1);
  RealType onehalf = 0.5;
  ComplexType val  = onehalf * (pm * lz + phase * (lx + pm * eye * ly));
  return val;
}

mw_evaluateOne()

void mw_evaluateOne ( const RefVectorWithLeader< SOECPComponent > &  soecp_component_list, const RefVectorWithLeader< ParticleSet > &  p_list, const RefVectorWithLeader< TrialWaveFunction > &  psi_list, const RefVector< const NLPPJob< RealType >> &  joblist, std::vector< RealType > &  pairpots, ResourceCollection &  collection  )

static

Definition at line 273 of file SOECPComponent.cpp.

References SOECPComponent::buildTotalQuadrature(), TrialWaveFunction::calcRatio(), SOECPComponent::calculateProjector(), SOECPComponent::deltaS_, SOECPComponent::deltaV_, NLPPJob< T >::electron_id, RefVectorWithLeader< T >::getLeader(), NLPPJob< T >::ion_elec_displ, NLPPJob< T >::ion_elec_dist, ParticleSet::makeMoveWithSpin(), TrialWaveFunction::mw_evaluateRatios(), VirtualParticleSet::mw_makeMovesWithSpin(), SOECPComponent::psiratio_, ParticleSet::rejectMove(), TrialWaveFunction::resetPhaseDiff(), ParticleSet::spins, SOECPComponent::total_knots_, and SOECPComponent::vp_.

Referenced by SOECPotential::mw_evaluateImpl().

{
  auto& soecp_component_leader = soecp_component_list.getLeader();
  if (soecp_component_leader.vp_)
  {
    // Compute ratios with VP
    RefVectorWithLeader<VirtualParticleSet> vp_list(*soecp_component_leader.vp_);
    RefVectorWithLeader<const VirtualParticleSet> const_vp_list(*soecp_component_leader.vp_);
    RefVector<const std::vector<PosType>> deltaV_list;
    RefVector<const std::vector<RealType>> deltaS_list;
    RefVector<std::vector<ValueType>> psiratios_list;
    vp_list.reserve(soecp_component_list.size());
    const_vp_list.reserve(soecp_component_list.size());
    deltaV_list.reserve(soecp_component_list.size());
    deltaS_list.reserve(soecp_component_list.size());
    psiratios_list.reserve(soecp_component_list.size());

    for (size_t i = 0; i < soecp_component_list.size(); i++)
    {
      SOECPComponent& component(soecp_component_list[i]);
      const NLPPJob<RealType>& job = joblist[i];
      const RealType sold          = p_list[i].spins[job.electron_id];

      component.buildTotalQuadrature(job.ion_elec_dist, job.ion_elec_displ, sold);

      vp_list.push_back(*component.vp_);
      const_vp_list.push_back(*component.vp_);
      deltaV_list.push_back(component.deltaV_);
      deltaS_list.push_back(component.deltaS_);
      psiratios_list.push_back(component.psiratio_);
    }

    ResourceCollectionTeamLock<VirtualParticleSet> vp_res_lock(collection, vp_list);

    VirtualParticleSet::mw_makeMovesWithSpin(vp_list, p_list, deltaV_list, deltaS_list, joblist, true);

    TrialWaveFunction::mw_evaluateRatios(psi_list, const_vp_list, psiratios_list);
  }
  else
  {
    // Compute ratios without VP. Slow
    for (size_t i = 0; i < p_list.size(); i++)
    {
      SOECPComponent& component(soecp_component_list[i]);
      ParticleSet& W(p_list[i]);
      TrialWaveFunction& psi(psi_list[i]);
      const NLPPJob<RealType>& job = joblist[i];

      const RealType sold = W.spins[job.electron_id];
      component.buildTotalQuadrature(job.ion_elec_dist, job.ion_elec_displ, sold);

      for (int j = 0; j < component.total_knots_; j++)
      {
        W.makeMoveWithSpin(job.electron_id, component.deltaV_[j], component.deltaS_[j]);
        component.psiratio_[j] = psi.calcRatio(W, job.electron_id);
        W.rejectMove(job.electron_id);
        psi.resetPhaseDiff();
      }
    }
  }

  for (size_t i = 0; i < p_list.size(); i++)
  {
    SOECPComponent& component(soecp_component_list[i]);
    const NLPPJob<RealType>& job = joblist[i];
    const RealType sold          = p_list[i].spins[job.electron_id];
    pairpots[i]                  = component.calculateProjector(job.ion_elec_dist, job.ion_elec_displ, sold);
  }
}

print()

void print

(

std::ostream &

os

)

Definition at line 34 of file SOECPComponent.cpp.

{}

resize_warrays()

void resize_warrays	(	int	n,
		int	m,
		int	s
	)

Definition at line 67 of file SOECPComponent.cpp.

References APP_ABORT, SOECPComponent::deltaS_, SOECPComponent::deltaV_, qmcplusplus::Units::distance::m, qmcplusplus::n, SOECPComponent::nchannel_, SOECPComponent::nknot_, SOECPComponent::psiratio_, SOECPComponent::rrotsgrid_m_, qmcplusplus::Units::time::s, SOECPComponent::sgridxyz_m_, SOECPComponent::sknot_, SOECPComponent::sopp_m_, SOECPComponent::spin_quad_weights_, SOECPComponent::total_knots_, and SOECPComponent::vrad_.

{
  vrad_.resize(m);
  rrotsgrid_m_.resize(n);
  nchannel_ = sopp_m_.size();
  nknot_    = sgridxyz_m_.size();
  sknot_    = s;
  if (sknot_ % 2 != 0 && sknot_ > 0)
    throw std::runtime_error("Spin integration uses Simpson's rule. Must have even number of knots in this case");

  //Need +1 for Simpsons rule to include both end points.
  //sknot here refers to the number of subintervals for integration
  total_knots_ = nknot_ * (sknot_ + 1);
  psiratio_.resize(total_knots_);
  deltaV_.resize(total_knots_);
  deltaS_.resize(total_knots_);
  spin_quad_weights_.resize(total_knots_);
  if (m != nchannel_)
  {
    APP_ABORT("SOECPComponent::resize_warrays has incorrect number of radial channels\n");
  }
}

rotateQuadratureGrid()

void rotateQuadratureGrid

(

const TensorType &

rmat

)

Definition at line 481 of file SOECPComponent.cpp.

References qmcplusplus::dot(), SOECPComponent::rrotsgrid_m_, and SOECPComponent::sgridxyz_m_.

{
  for (int i = 0; i < sgridxyz_m_.size(); i++)
    rrotsgrid_m_[i] = dot(rmat, sgridxyz_m_[i]);
}

setLmax()

void setLmax ( int  lmax )

inline

Definition at line 147 of file SOECPComponent.h.

References SOECPComponent::lmax_.

{ lmax_ = lmax; }

setRmax()

void setRmax ( RealType  rmax )

inline

Definition at line 145 of file SOECPComponent.h.

References SOECPComponent::rmax_.

{ rmax_ = rmax; }

sMatrixElements()

SOECPComponent::ComplexType sMatrixElements ( RealType  s1, RealType  s2, int  dim  )

staticprivate

Definition at line 92 of file SOECPComponent.cpp.

References APP_ABORT, qmcplusplus::cos(), and qmcplusplus::sin().

Referenced by SOECPComponent::calculateProjector(), and SOECPComponent::evaluateValueAndDerivatives().

{
  switch (dim)
  {
  case 0:
    return ComplexType(std::cos(s1 + s2), 0.0);
  case 1:
    return ComplexType(std::sin(s1 + s2), 0.0);
  case 2:
    return ComplexType(0.0, std::sin(s1 - s2));
  default:
    APP_ABORT("SOECPComponent::sMatrixElements invalid operator dimension\n");
    return 0;
  }
}

Friends And Related Function Documentation

copyGridUnrotatedForTest

void copyGridUnrotatedForTest ( SOECPComponent &  nlpp )

friend

Definition at line 154 of file test_ecp.cpp.

{ sopp.rrotsgrid_m_ = sopp.sgridxyz_m_; }

ECPComponentBuilder

friend struct ECPComponentBuilder

friend

Definition at line 152 of file SOECPComponent.h.

getSplinedSOPot

RealType getSplinedSOPot ( SOECPComponent *  so_pp, int  l, double  r  )

friend

API for accessing the value of an SO radial potential at distance r. For unit and other testing.

Definition at line 44 of file test_ecp.cpp.

{ return so_comp->sopp_m_[l]->splint(r); }

testing::TestSOECPotential

friend class testing::TestSOECPotential

friend

Definition at line 157 of file SOECPComponent.h.

Member Data Documentation

angpp_m_

aligned_vector<int> angpp_m_

private

Angular momentum map.

Definition at line 58 of file SOECPComponent.h.

Referenced by SOECPComponent::add().

deltaS_

std::vector<RealType> deltaS_

private

Definition at line 68 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::mw_evaluateOne(), and SOECPComponent::resize_warrays().

deltaV_

std::vector<PosType> deltaV_

private

Definition at line 67 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::mw_evaluateOne(), and SOECPComponent::resize_warrays().

dlogpsi_vp_

Vector<ValueType> dlogpsi_vp_

private

Definition at line 80 of file SOECPComponent.h.

Referenced by SOECPComponent::evaluateValueAndDerivatives().

dratio_

Matrix<ValueType> dratio_

private

Definition at line 79 of file SOECPComponent.h.

Referenced by SOECPComponent::evaluateValueAndDerivatives().

lmax_

int lmax_

private

Non Local part: angular momentum, potential and grid.

Definition at line 49 of file SOECPComponent.h.

Referenced by SOECPComponent::getLmax(), and SOECPComponent::setLmax().

nchannel_

int nchannel_

private

the number of non-local channels

Definition at line 51 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), and SOECPComponent::resize_warrays().

nknot_

int nknot_

private

Definition at line 52 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::getNknot(), and SOECPComponent::resize_warrays().

psiratio_

std::vector<ValueType> psiratio_

private

Definition at line 71 of file SOECPComponent.h.

Referenced by SOECPComponent::calculateProjector(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::mw_evaluateOne(), and SOECPComponent::resize_warrays().

rmax_

RealType rmax_

private

Maximum cutoff the non-local pseudopotential.

Definition at line 56 of file SOECPComponent.h.

Referenced by SOECPComponent::getRmax(), and SOECPComponent::setRmax().

rrotsgrid_m_

SpherGridType rrotsgrid_m_

private

Definition at line 70 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), qmcplusplus::copyGridUnrotatedForTest(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::resize_warrays(), and SOECPComponent::rotateQuadratureGrid().

sgridweight_m_

std::vector<RealType> sgridweight_m_

private

Definition at line 73 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), and SOECPComponent::evaluateOneExactSpinIntegration().

sgridxyz_m_

SpherGridType sgridxyz_m_

private

Definition at line 69 of file SOECPComponent.h.

Referenced by qmcplusplus::copyGridUnrotatedForTest(), SOECPComponent::resize_warrays(), and SOECPComponent::rotateQuadratureGrid().

sknot_

int sknot_

private

Definition at line 53 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::getSknot(), and SOECPComponent::resize_warrays().

sopp_m_

std::vector<RadialPotentialType*> sopp_m_

private

Non-Local part of the pseudo-potential.

Definition at line 60 of file SOECPComponent.h.

Referenced by SOECPComponent::add(), SOECPComponent::buildTotalQuadrature(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), qmcplusplus::getSplinedSOPot(), SOECPComponent::makeClone(), SOECPComponent::resize_warrays(), and SOECPComponent::~SOECPComponent().

spin_quad_weights_

std::vector<RealType> spin_quad_weights_

private

Definition at line 75 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateValueAndDerivatives(), and SOECPComponent::resize_warrays().

total_knots_

int total_knots_

private

Definition at line 54 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::initVirtualParticle(), SOECPComponent::makeClone(), SOECPComponent::mw_evaluateOne(), and SOECPComponent::resize_warrays().

vp_

VirtualParticleSet* vp_

private

Definition at line 81 of file SOECPComponent.h.

Referenced by SOECPComponent::deleteVirtualParticle(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), SOECPComponent::getVP(), SOECPComponent::initVirtualParticle(), SOECPComponent::makeClone(), SOECPComponent::mw_evaluateOne(), and SOECPComponent::~SOECPComponent().

vrad_

std::vector<ValueType> vrad_

private

Definition at line 72 of file SOECPComponent.h.

Referenced by SOECPComponent::buildTotalQuadrature(), SOECPComponent::calculateProjector(), SOECPComponent::evaluateOneExactSpinIntegration(), and SOECPComponent::resize_warrays().

wvec_

std::vector<ValueType> wvec_

private

Definition at line 77 of file SOECPComponent.h.

Referenced by SOECPComponent::evaluateValueAndDerivatives().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/SOECPComponent.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/SOECPComponent.cpp