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Functional Class Referenceabstract

Abstract base class for functionals. More...

#include <ExCorr_internal.h>

Inheritance diagram for Functional:
FunctionalGGA FunctionalLDA FunctionalMGGA

Public Member Functions

 Functional (double scaleFac=1.0)
 
virtual bool needsSigma () const =0
 return true if density gradients are used
 
virtual bool needsLap () const =0
 return true if laplacian of density is used (MGGA)
 
virtual bool needsTau () const =0
 return true if orbital kinetic energy density is used (MGGA)
 
virtual bool hasExchange () const =0
 whether this functional includes exchange
 
virtual bool hasCorrelation () const =0
 whether this functional includes correlation
 
virtual bool hasKinetic () const =0
 whether this functional includes kinetic energy
 
virtual bool hasEnergy () const =0
 whether total energy is meaningful for this functional
 
virtual void evaluate (int N, std::vector< const double * > n, std::vector< const double * > sigma, std::vector< const double * > lap, std::vector< const double * > tau, double *E, std::vector< double * > E_n, std::vector< double * > E_sigma, std::vector< double * > E_lap, std::vector< double * > E_tau) const =0
 
void evaluateSub (int iStart, int iStop, std::vector< const double * > n, std::vector< const double * > sigma, std::vector< const double * > lap, std::vector< const double * > tau, double *E, std::vector< double * > E_n, std::vector< double * > E_sigma, std::vector< double * > E_lap, std::vector< double * > E_tau) const
 Call evaluate for a subset of data points:
 

Protected Attributes

double scaleFac
 scale factor (to support mixing for hybrid functionals)
 

Detailed Description

Abstract base class for functionals.

Member Function Documentation

virtual void Functional::evaluate ( int  N,
std::vector< const double * >  n,
std::vector< const double * >  sigma,
std::vector< const double * >  lap,
std::vector< const double * >  tau,
double *  E,
std::vector< double * >  E_n,
std::vector< double * >  E_sigma,
std::vector< double * >  E_lap,
std::vector< double * >  E_tau 
) const
pure virtual

Compute exchange-correlation energy densities and optionally gradients if E_n[0] is non-null. Note that if E_n[0] is non-null, then so must all components of E_n and E_sigma (if a GGA). All the energies and gradients must be scaled by scaleFac.

Parameters
Nnumber of points
n(spin-)densities: 1 or 2 vectors for unpolarized / polarized
sigmacontracted (spin-)density gradient contractions: 1 or 3 vectors for unpolarized / polarized
laplaplacian of (spin-)denisties
taukinetic energy density per psin channel (form orbitals)
Eaccumulate energy density per volume
E_naccumulate gradient w.r.t n's (if E_n[0] is non-null)
E_sigmaaccumulate gradient w.r.t sigma's (if E_n[0] is non-null)
E_lapaccumulate gradient w.r.t lap's (if E_n[0] is non-null)
E_tauaccumulate gradient w.r.t tau's (if E_n[0] is non-null)

Implemented in FunctionalGGA, FunctionalLDA, and FunctionalMGGA.


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