HamiltonianRef Class Reference

Collaboration diagram for HamiltonianRef:

Public Types
using	FullPrecRealType = QMCTraits::FullPrecRealType
using	Walker_t = OperatorBase::Walker_t
using	ValueType = OperatorBase::ValueType
using	RealType = OperatorBase::RealType

Public Member Functions
	HamiltonianRef (const RefVector< OperatorBase >)
FullPrecRealType	evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
	the same evaluateValueAndDerivatives as QMCHamiltonian More...
FullPrecRealType	evaluate (ParticleSet &P)
	the same evaluate as QMCHamiltonian More...
int	size () const

Private Attributes
const RefVector< OperatorBase >	Hrefs_
	collected references More...

Detailed Description

Definition at line 22 of file HamiltonianRef.h.

Member Typedef Documentation

FullPrecRealType

using FullPrecRealType = QMCTraits::FullPrecRealType

Definition at line 25 of file HamiltonianRef.h.

RealType

using RealType = OperatorBase::RealType

Definition at line 28 of file HamiltonianRef.h.

ValueType

using ValueType = OperatorBase::ValueType

Definition at line 27 of file HamiltonianRef.h.

Walker_t

using Walker_t = OperatorBase::Walker_t

Definition at line 26 of file HamiltonianRef.h.

Constructor & Destructor Documentation

HamiltonianRef()

HamiltonianRef

(

const RefVector< OperatorBase >

refs

)

Definition at line 20 of file HamiltonianRef.cpp.

: Hrefs_(refs) {}

Member Function Documentation

evaluate()

FullPrecRealType evaluate

(

ParticleSet &

P

)

the same evaluate as QMCHamiltonian

Definition at line 34 of file HamiltonianRef.cpp.

References APP_ABORT, HamiltonianRef::Hrefs_, and qmcplusplus::isnan().

{
  FullPrecRealType LocalEnergy = 0.0;
  for (int i = 0; i < Hrefs_.size(); ++i)
  {
    const auto LocalEnergyComponent = Hrefs_[i].get().evaluate(P);
    if (qmcplusplus::isnan(LocalEnergyComponent))
      APP_ABORT("HamiltonianRef::evaluate component " + Hrefs_[i].get().getName() + " returns NaN\n");
    LocalEnergy += LocalEnergyComponent;
  }
  return LocalEnergy;
}

evaluateValueAndDerivatives()

FullPrecRealType evaluateValueAndDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

the same evaluateValueAndDerivatives as QMCHamiltonian

Definition at line 22 of file HamiltonianRef.cpp.

References HamiltonianRef::Hrefs_.

{
  FullPrecRealType LocalEnergy(0);
  for (OperatorBase& Href : Hrefs_)
    LocalEnergy += Href.evaluateValueAndDerivatives(P, optvars, dlogpsi, dhpsioverpsi);
  return LocalEnergy;
}

size()

int size ( void  ) const

inline

Definition at line 41 of file HamiltonianRef.h.

References HamiltonianRef::Hrefs_.

{ return Hrefs_.size(); }

Member Data Documentation

Hrefs_

const RefVector<OperatorBase> Hrefs_

private

collected references

Definition at line 45 of file HamiltonianRef.h.

Referenced by HamiltonianRef::evaluate(), HamiltonianRef::evaluateValueAndDerivatives(), and HamiltonianRef::size().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/WFOpt/HamiltonianRef.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/WFOpt/HamiltonianRef.cpp