JDFTx  1.7.0
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:
Coulomb

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< EwaldcreateEwald (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 CoulombParamsparams
 
const GridInfogInfo
 embedding grid, which is 2x larger in truncated directions if params.embed == true
 
std::shared_ptr< Ewaldewald
 
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: