CoulombIsolated Class Reference

Coulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell. More...

#include <CoulombIsolated.h>

Inheritance diagram for CoulombIsolated:

Public Member Functions
	CoulombIsolated (const GridInfo &gInfoOrig, const CoulombParams &params)
Public Member Functions inherited from Coulomb
ScalarFieldTilde	operator() (ScalarFieldTilde &&, PointChargeMode pointChargeMode=PointChargeNone) const
ScalarFieldTilde	operator() (const ScalarFieldTilde &, PointChargeMode pointChargeMode=PointChargeNone) const
	Apply Coulomb kernel (parameters same as destructible input version above)
matrix3	latticeGradient (const ScalarFieldTilde &X, const ScalarFieldTilde &Y, PointChargeMode pointChargeMode=PointChargeNone) const
	Return the lattice gradient of dot(X, O(coulomb(Y))
double	energyAndGrad (std::vector< Atom > &atoms, matrix3<> *E_RRT=0) const
ScalarField	getEfieldPotential () const
	Generate the potential due to the Efield (if any) (Requires embedded truncation)
complexScalarFieldTilde	operator() (complexScalarFieldTilde &&, vector3<> kDiff, double omega) const
complexScalarFieldTilde	operator() (const complexScalarFieldTilde &, vector3<> kDiff, double omega) const
matrix3	latticeGradient (const complexScalarFieldTilde &X, vector3<> kDiff, double omega) const
	Return the lattice gradient of exchange integral dot(X, O(coulomb(X)) for given k-point difference and screening parameter.

Protected Member Functions
ScalarFieldTilde	apply (ScalarFieldTilde &&) const
std::shared_ptr< Ewald >	createEwald (matrix3<> R, size_t nAtoms) const
matrix3	getLatticeGradient (const ScalarFieldTilde &X, const ScalarFieldTilde &Y) const
	Return the lattice gradient of dot(X, O(coulomb(Y))
Protected Member Functions inherited from Coulomb
	Coulomb (const GridInfo &gInfoOrig, const CoulombParams &params)
void	initExchangeEval ()

Friends
struct	ExchangeEval

Additional Inherited Members
Public Types inherited from Coulomb
enum	PointChargeMode { PointChargeNone , PointChargeLeft , PointChargeRight }
	Special point-charge handling mode when using embedded truncation. More...
Protected Attributes inherited from Coulomb
const CoulombParams &	params
const GridInfo &	gInfo
	embedding grid, which is 2x larger in truncated directions if params.embed == true
std::shared_ptr< Ewald >	ewald
std::map< double, std::shared_ptr< struct ExchangeEval > >	exchangeEval

Detailed Description

Coulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell.

Member Function Documentation

apply()

ScalarFieldTilde CoulombIsolated::apply ( ScalarFieldTilde &&  ) const

protectedvirtual

Apply the Coulomb operator (on optionally embedded grid) with appropriate truncation Embedding is handled in base class wrapper functions above

Implements Coulomb.

createEwald()

std::shared_ptr<Ewald> CoulombIsolated::createEwald ( matrix3<>  R, size_t  nAtoms  ) const

protectedvirtual

Each implementation must create and return the corresponding Ewald evaluator for the supplied lattice vectors R which may correspond to a supercell of gInfo.R along the periodic directions (the truncated directions will be identical) The number of atoms may be used for choosing the optimum gaussian width sigma

Implements Coulomb.

---

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

• core/CoulombIsolated.h