ForceBase Class Reference

Inheritance diagram for ForceBase:

Collaboration diagram for ForceBase:

Public Types
using	Real = QMCTraits::RealType
	cheat, need to use virtual inheriance to clean up More...

Public Member Functions
Real	g (Real r)
void	initVarReduction (Real rcut, int m, int numFuncs)
	ForceBase (ParticleSet &ions, ParticleSet &elns)
virtual	~ForceBase ()
void	registerObservablesF (std::vector< ObservableHelper > &h5list, hdf_archive &file) const
void	addObservablesF (QMCTraits::PropertySetType &plist)
void	addObservablesStress (QMCTraits::PropertySetType &plist)
void	setObservablesF (QMCTraits::PropertySetType &plist)
void	setObservablesStress (QMCTraits::PropertySetType &plist)
void	setParticleSetF (QMCTraits::PropertySetType &plist, int offset)
void	setParticleSetStress (QMCTraits::PropertySetType &plist, int offset)
bool	getAddIonIon () const noexcept
void	setAddIonIon (bool val) noexcept
const ParticleSet::ParticlePos &	getForces () const noexcept
void	setForces (const ParticleSet::ParticlePos &forces)
void	setForces (Real val)
const ParticleSet::ParticlePos &	getForcesIonIon () const noexcept
void	setForcesIonIon (const ParticleSet::ParticlePos &forces_ion_ion)
const SymTensor< Real, OHMMS_DIM > &	getStressIonIon () const noexcept
const SymTensor< Real, OHMMS_DIM > &	getStressEE () const noexcept
const SymTensor< Real, OHMMS_DIM > &	getStressEI () const noexcept
const SymTensor< Real, OHMMS_DIM > &	getStressKin () const noexcept
const SymTensor< Real, OHMMS_DIM > &	getStress () const noexcept

Protected Attributes
int	first_force_index_
int	n_nuc_
int	n_el_
int	tries_
bool	first_time_
bool	add_ion_ion_
	Determines if ion-ion force will be added to electron-ion force in derived force estimators. If false, forces_ion_ion_=0.0. More...
ParticleSet &	ions_
ParticleSet::ParticlePos	forces_
ParticleSet::ParticlePos	forces_ion_ion_
SymTensor< Real, OHMMS_DIM >	stress_ion_ion_
SymTensor< Real, OHMMS_DIM >	stress_ee_
SymTensor< Real, OHMMS_DIM >	stress_ei_
SymTensor< Real, OHMMS_DIM >	stress_kin_
SymTensor< Real, OHMMS_DIM >	stress_
std::string	prefix_
std::string	pair_name_
Real	rcut_
int	m_
std::vector< Real >	ck_

Detailed Description

Definition at line 25 of file ForceBase.h.

Member Typedef Documentation

Real

using Real = QMCTraits::RealType

cheat, need to use virtual inheriance to clean up

Definition at line 29 of file ForceBase.h.

Constructor & Destructor Documentation

ForceBase()

ForceBase	(	ParticleSet &	ions,
		ParticleSet &	elns
	)

Definition at line 28 of file ForceBase.cpp.

References ForceBase::forces_, ForceBase::forces_ion_ion_, OhmmsElementBase::getName(), ForceBase::n_nuc_, ForceBase::pair_name_, and Vector< T, Alloc >::resize().

    : first_force_index_(-1),
      n_nuc_(ions.getTotalNum()),
      n_el_(elns.getTotalNum()),
      tries_(0),
      first_time_(true),
      add_ion_ion_(true),
      ions_(ions)
{
  ReportEngine PRE("ForceBase", "ForceBase");
  pair_name_ = elns.getName() + "-" + ions.getName();
  forces_.resize(n_nuc_);
  forces_ = 0.0;
  forces_ion_ion_.resize(n_nuc_);
  forces_ion_ion_ = 0.0;
}

~ForceBase()

~ForceBase ( )

virtual

Definition at line 45 of file ForceBase.cpp.

{}

Member Function Documentation

addObservablesF()

void addObservablesF

(

QMCTraits::PropertySetType &

plist

)

Definition at line 47 of file ForceBase.cpp.

References RecordNamedProperty< T >::add(), ForceBase::first_force_index_, ForceBase::n_nuc_, OHMMS_DIM, ForceBase::prefix_, and RecordNamedProperty< T >::size().

Referenced by BareForce::addObservables(), ForceCeperley::addObservables(), ForceChiesaPBCAA::addObservables(), CoulombPotential< T >::addObservables(), CoulombPBCAA::addObservables(), and CoulombPBCAB::addObservables().

{
  if (first_force_index_ < 0)
    first_force_index_ = plist.size();
  for (int iat = 0; iat < n_nuc_; iat++)
  {
    for (int x = 0; x < OHMMS_DIM; x++)
    {
      std::ostringstream obsName;
      obsName << prefix_ << "_" << iat << "_" << x;
      plist.add(obsName.str());
    }
  }
}

addObservablesStress()

void addObservablesStress

(

QMCTraits::PropertySetType &

plist

)

Definition at line 62 of file ForceBase.cpp.

References RecordNamedProperty< T >::add(), ForceBase::first_force_index_, OHMMS_DIM, ForceBase::prefix_, and RecordNamedProperty< T >::size().

Referenced by StressPBC::addObservables().

{
  if (first_force_index_ < 0)
    first_force_index_ = plist.size();
  for (int i = 0; i < OHMMS_DIM; i++)
    for (int j = i; j < OHMMS_DIM; j++)
    {
      std::ostringstream obsName;
      obsName << prefix_ << "_" << i << "_" << j;
      plist.add(obsName.str());
    }
}

g()

Real g ( Real  r )

inline

Definition at line 31 of file ForceBase.h.

References ForceBase::ck_, ForceBase::m_, and ForceBase::rcut_.

Referenced by ForceBase::initVarReduction().

  {
    if (r > rcut_)
      return 1.0;
    Real sum      = 0.0;
    Real r2kplusm = r;
    for (int i = 0; i < m_; i++)
      r2kplusm *= r;
    for (int k = 0; k < ck_.size(); k++)
    {
      sum += ck_[k] * r2kplusm;
      r2kplusm *= r;
    }
    return sum;
  }

getAddIonIon()

bool getAddIonIon ( ) const

inlinenoexcept

Definition at line 61 of file ForceBase.h.

References ForceBase::add_ion_ion_.

Referenced by qmcplusplus::check_force_copy(), and qmcplusplus::TEST_CASE().

{ return add_ion_ion_; }

getForces()

const ParticleSet::ParticlePos& getForces ( ) const

inlinenoexcept

Definition at line 64 of file ForceBase.h.

References ForceBase::forces_.

Referenced by qmcplusplus::TEST_CASE().

{ return forces_; }

getForcesIonIon()

const ParticleSet::ParticlePos& getForcesIonIon ( ) const

inlinenoexcept

Definition at line 68 of file ForceBase.h.

References ForceBase::forces_ion_ion_.

Referenced by qmcplusplus::check_force_copy(), and qmcplusplus::TEST_CASE().

{ return forces_ion_ion_; }

getStress()

const SymTensor<Real, OHMMS_DIM>& getStress ( ) const

inlinenoexcept

Definition at line 75 of file ForceBase.h.

References ForceBase::stress_.

{ return stress_; }

getStressEE()

const SymTensor<Real, OHMMS_DIM>& getStressEE ( ) const

inlinenoexcept

Definition at line 72 of file ForceBase.h.

References ForceBase::stress_ee_.

Referenced by qmcplusplus::TEST_CASE().

{ return stress_ee_; }

getStressEI()

const SymTensor<Real, OHMMS_DIM>& getStressEI ( ) const

inlinenoexcept

Definition at line 73 of file ForceBase.h.

References ForceBase::stress_ei_.

Referenced by qmcplusplus::TEST_CASE().

{ return stress_ei_; }

getStressIonIon()

const SymTensor<Real, OHMMS_DIM>& getStressIonIon ( ) const

inlinenoexcept

Definition at line 71 of file ForceBase.h.

References ForceBase::stress_ion_ion_.

{ return stress_ion_ion_; }

getStressKin()

const SymTensor<Real, OHMMS_DIM>& getStressKin ( ) const

inlinenoexcept

Definition at line 74 of file ForceBase.h.

References ForceBase::stress_kin_.

{ return stress_kin_; }

initVarReduction()

void initVarReduction	(	Real	rcut,
		int	m,
		int	numFuncs
	)

Definition at line 145 of file ForceBase.cpp.

References qmcplusplus::app_log(), ForceBase::ck_, ForceBase::g(), qmcplusplus::invert_matrix(), qmcplusplus::Units::distance::m, ForceBase::m_, qmcplusplus::pow(), and ForceBase::rcut_.

{
  m_    = m;
  rcut_ = rcut;
  std::vector<Real> h(numFuncs);
  Matrix<Real> S(numFuncs, numFuncs);
  ck_.resize(numFuncs, 0.0);
  Real R2jp1 = rcut_ * rcut_;
  Real R2m   = 1.0;
  for (int i = 0; i < m_; i++)
    R2m *= rcut_;
  for (int j = 1; j <= numFuncs; j++)
  {
    h[j - 1] = R2jp1 / Real(j + 1);
    Real R2k = rcut_;
    for (int k = 1; k <= numFuncs; k++)
    {
      S(k - 1, j - 1) = R2m * R2k * R2jp1 / (Real)(m_ + k + j + 1);
      S(k - 1, j - 1) = std::pow(rcut_, (m_ + k + j + 1)) / (m_ + k + j + 1.0);
      R2k *= rcut_;
    }
    R2jp1 *= rcut_;
  }
  invert_matrix(S, false);
  for (int i = 0; i < numFuncs; i++)
  {
    for (int j = 0; j < numFuncs; j++)
      ck_[i] += S(i, j) * h[j];
  }
  FILE* fout = fopen("g_r.dat", "w");
  for (double r = 0.0; r < rcut_; r += 0.001)
    fprintf(fout, "%1.10f %1.10e\n", r, g(r));
  fclose(fout);
  app_log() << "Initialized variance reduction coefs.\n";
}

registerObservablesF()

void registerObservablesF	(	std::vector< ObservableHelper > &	h5list,
		hdf_archive &	file
	)		const

Definition at line 75 of file ForceBase.cpp.

References ForceBase::first_force_index_, ForceBase::n_nuc_, OHMMS_DIM, and ForceBase::prefix_.

Referenced by BareForce::registerObservables(), ForceCeperley::registerObservables(), ForceChiesaPBCAA::registerObservables(), and StressPBC::registerObservables().

{
  std::vector<int> ndim(2);
  ndim[0] = n_nuc_;
  ndim[1] = OHMMS_DIM;

  h5list.emplace_back(hdf_path{prefix_});
  auto& h5o = h5list.back();
  h5o.set_dimensions(ndim, first_force_index_);
}

setAddIonIon()

void setAddIonIon ( bool  val )

inlinenoexcept

Definition at line 62 of file ForceBase.h.

References ForceBase::add_ion_ion_.

Referenced by qmcplusplus::TEST_CASE().

{ add_ion_ion_ = val; }

setForces() [1/2]

void setForces

(

const ParticleSet::ParticlePos &

forces

)

Definition at line 139 of file ForceBase.cpp.

References ForceBase::forces_.

Referenced by qmcplusplus::TEST_CASE().

{ forces_ = forces; }

setForces() [2/2]

void setForces

(

Real

val

)

Definition at line 141 of file ForceBase.cpp.

References ForceBase::forces_.

{ forces_ = val; }

setForcesIonIon()

void setForcesIonIon

(

const ParticleSet::ParticlePos &

forces_ion_ion

)

Definition at line 143 of file ForceBase.cpp.

References ForceBase::forces_ion_ion_.

{ forces_ion_ion_ = forces_ion_ion; }

setObservablesF()

void setObservablesF

(

QMCTraits::PropertySetType &

plist

)

Definition at line 86 of file ForceBase.cpp.

References ForceBase::first_force_index_, ForceBase::forces_, ForceBase::n_nuc_, and OHMMS_DIM.

Referenced by BareForce::setObservables(), ForceCeperley::setObservables(), ForceChiesaPBCAA::setObservables(), CoulombPBCAA::setObservables(), CoulombPBCAB::setObservables(), and CoulombPotential< T >::setObservables().

{
  int index = first_force_index_;
  for (int iat = 0; iat < n_nuc_; iat++)
  {
    for (int x = 0; x < OHMMS_DIM; x++)
    {
      plist[index] = forces_[iat][x];
      index++;
    }
  }
}

setObservablesStress()

void setObservablesStress

(

QMCTraits::PropertySetType &

plist

)

Definition at line 99 of file ForceBase.cpp.

References ForceBase::first_force_index_, OHMMS_DIM, and ForceBase::stress_.

Referenced by StressPBC::setObservables().

{
  int index = first_force_index_;
  for (int iat = 0; iat < OHMMS_DIM; iat++)
  {
    for (int jat = iat; jat < OHMMS_DIM; jat++)
    {
      plist[index] = stress_(iat, jat);
      index++;
    }
  }
}

setParticleSetF()

void setParticleSetF	(	QMCTraits::PropertySetType &	plist,
		int	offset
	)

Definition at line 113 of file ForceBase.cpp.

References ForceBase::first_force_index_, ForceBase::forces_, ForceBase::n_nuc_, and OHMMS_DIM.

Referenced by BareForce::setParticlePropertyList(), ForceCeperley::setParticlePropertyList(), ForceChiesaPBCAA::setParticlePropertyList(), CoulombPBCAA::setParticlePropertyList(), CoulombPBCAB::setParticlePropertyList(), and CoulombPotential< T >::setParticlePropertyList().

{
  int index = first_force_index_ + offset;
  for (int iat = 0; iat < n_nuc_; iat++)
  {
    for (int x = 0; x < OHMMS_DIM; x++)
    {
      plist[index] = forces_[iat][x];
      index++;
    }
  }
}

setParticleSetStress()

void setParticleSetStress	(	QMCTraits::PropertySetType &	plist,
		int	offset
	)

Definition at line 126 of file ForceBase.cpp.

References ForceBase::first_force_index_, OHMMS_DIM, and ForceBase::stress_.

Referenced by StressPBC::setParticlePropertyList().

{
  int index = first_force_index_ + offset;
  for (int iat = 0; iat < OHMMS_DIM; iat++)
  {
    for (int jat = iat; jat < OHMMS_DIM; jat++)
    {
      plist[index] = stress_(iat, jat);
      index++;
    }
  }
}

Member Data Documentation

add_ion_ion_

bool add_ion_ion_

protected

Determines if ion-ion force will be added to electron-ion force in derived force estimators. If false, forces_ion_ion_=0.0.

Definition at line 84 of file ForceBase.h.

Referenced by ForceCeperley::evaluate(), ForceChiesaPBCAA::evaluate(), StressPBC::evaluate(), ForceBase::getAddIonIon(), StressPBC::makeClone(), ForceChiesaPBCAA::makeClone(), BareForce::put(), ForceCeperley::put(), StressPBC::put(), ForceChiesaPBCAA::put(), and ForceBase::setAddIonIon().

ck_

std::vector<Real> ck_

protected

Definition at line 103 of file ForceBase.h.

Referenced by ForceBase::g(), and ForceBase::initVarReduction().

first_force_index_

int first_force_index_

protected

Definition at line 78 of file ForceBase.h.

Referenced by BareForce::addObservables(), NonLocalECPotential::addObservables(), ForceBase::addObservablesF(), ForceBase::addObservablesStress(), NonLocalECPotential::registerObservables(), ForceBase::registerObservablesF(), NonLocalECPotential::setObservables(), ForceBase::setObservablesF(), ForceBase::setObservablesStress(), NonLocalECPotential::setParticlePropertyList(), ForceBase::setParticleSetF(), and ForceBase::setParticleSetStress().

first_time_

bool first_time_

protected

Definition at line 82 of file ForceBase.h.

Referenced by ForceCeperley::put().

forces_

ParticleSet::ParticlePos forces_

protected

Definition at line 87 of file ForceBase.h.

Referenced by NonLocalECPotential::evalIonDerivsImpl(), CoulombPBCAA::evalLRwithForces(), CoulombPBCAB::evalLRwithForces(), CoulombPBCAA::evalSRwithForces(), CoulombPBCAB::evalSRwithForces(), BareForce::evaluate(), ForceCeperley::evaluate(), ForceChiesaPBCAA::evaluate(), CoulombPBCAB::evaluate(), CoulombPotential< T >::evaluateAAForces(), NonLocalECPotential::evaluateImpl(), ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateSR(), CoulombPBCAA::evaluateWithIonDerivs(), CoulombPBCAB::evaluateWithIonDerivs(), CoulombPotential< T >::evaluateWithIonDerivs(), ForceBase::ForceBase(), ForceCeperley::ForceCeperley(), ForceChiesaPBCAA::ForceChiesaPBCAA(), ForceBase::getForces(), ForceBase::setForces(), NonLocalECPotential::setObservables(), ForceBase::setObservablesF(), NonLocalECPotential::setParticlePropertyList(), ForceBase::setParticleSetF(), and CoulombPBCAA::updateSource().

forces_ion_ion_

ParticleSet::ParticlePos forces_ion_ion_

protected

Definition at line 88 of file ForceBase.h.

Referenced by BareForce::evaluate(), ForceCeperley::evaluate(), ForceChiesaPBCAA::evaluate(), ForceChiesaPBCAA::evaluateLR_AA(), ForceChiesaPBCAA::evaluateSR_AA(), ForceBase::ForceBase(), ForceCeperley::ForceCeperley(), ForceChiesaPBCAA::ForceChiesaPBCAA(), ForceBase::getForcesIonIon(), ForceChiesaPBCAA::makeClone(), and ForceBase::setForcesIonIon().

ions_

ParticleSet& ions_

protected

Definition at line 86 of file ForceBase.h.

Referenced by BareForce::evaluate(), ForceCeperley::evaluate(), and ForceCeperley::evaluate_IonIon().

m_

int m_

protected

Definition at line 102 of file ForceBase.h.

Referenced by ForceBase::g(), and ForceBase::initVarReduction().

n_el_

int n_el_

protected

Definition at line 80 of file ForceBase.h.

Referenced by ForceCeperley::evaluate().

n_nuc_

int n_nuc_

protected

Definition at line 79 of file ForceBase.h.

Referenced by NonLocalECPotential::addObservables(), ForceBase::addObservablesF(), ForceCeperley::evaluate(), ForceCeperley::evaluate_IonIon(), ForceBase::ForceBase(), NonLocalECPotential::registerObservables(), ForceBase::registerObservablesF(), NonLocalECPotential::setObservables(), ForceBase::setObservablesF(), NonLocalECPotential::setParticlePropertyList(), and ForceBase::setParticleSetF().

pair_name_

std::string pair_name_

protected

Definition at line 97 of file ForceBase.h.

Referenced by ForceBase::ForceBase(), BareForce::get(), ForceCeperley::get(), StressPBC::get(), and ForceChiesaPBCAA::get().

prefix_

std::string prefix_

protected

Definition at line 96 of file ForceBase.h.

Referenced by ForceBase::addObservablesF(), ForceBase::addObservablesStress(), BareForce::BareForce(), CoulombPBCAA::CoulombPBCAA(), CoulombPBCAB::CoulombPBCAB(), CoulombPotential< T >::CoulombPotential(), ForceCeperley::ForceCeperley(), ForceChiesaPBCAA::ForceChiesaPBCAA(), NonLocalECPotential::NonLocalECPotential(), BareForce::put(), ForceCeperley::put(), StressPBC::put(), ForceChiesaPBCAA::put(), ForceBase::registerObservablesF(), and StressPBC::StressPBC().

rcut_

Real rcut_

protected

Definition at line 101 of file ForceBase.h.

Referenced by ForceBase::g(), and ForceBase::initVarReduction().

stress_

SymTensor<Real, OHMMS_DIM> stress_

protected

Definition at line 94 of file ForceBase.h.

Referenced by StressPBC::evaluate(), ForceBase::getStress(), ForceBase::setObservablesStress(), and ForceBase::setParticleSetStress().

stress_ee_

SymTensor<Real, OHMMS_DIM> stress_ee_

protected

Definition at line 91 of file ForceBase.h.

Referenced by StressPBC::evaluate(), and ForceBase::getStressEE().

stress_ei_

SymTensor<Real, OHMMS_DIM> stress_ei_

protected

Definition at line 92 of file ForceBase.h.

Referenced by StressPBC::evaluate(), and ForceBase::getStressEI().

stress_ion_ion_

SymTensor<Real, OHMMS_DIM> stress_ion_ion_

protected

Definition at line 90 of file ForceBase.h.

Referenced by StressPBC::CalculateIonIonStress(), StressPBC::evaluate(), ForceBase::getStressIonIon(), StressPBC::makeClone(), and StressPBC::StressPBC().

stress_kin_

SymTensor<Real, OHMMS_DIM> stress_kin_

protected

Definition at line 93 of file ForceBase.h.

Referenced by StressPBC::evaluate(), and ForceBase::getStressKin().

tries_

int tries_

protected

Definition at line 81 of file ForceBase.h.

Referenced by BareForce::evaluate().

---

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

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