FunctionalMGGA Class Reference

Common interface to the compute kernels for mGGA-like functionals. More...

#include <ExCorr_internal_mGGA.h>

Inheritance diagram for FunctionalMGGA:

Public Member Functions
	FunctionalMGGA (mGGA_Variant variant, double scaleFac=1.0)
bool	needsSigma () const
	return true if density gradients are used
bool	needsLap () const
	return true if laplacian of density is used (MGGA)
bool	needsTau () const
	return true if orbital kinetic energy density is used (MGGA)
bool	hasExchange () const
	whether this functional includes exchange
bool	hasCorrelation () const
	whether this functional includes correlation
bool	hasKinetic () const
	whether this functional includes kinetic energy
bool	hasEnergy () const
	whether total energy is meaningful for this functional
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
Public Member Functions inherited from Functional
	Functional (double scaleFac=1.0)
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:

Additional Inherited Members
Protected Attributes inherited from Functional
double	scaleFac
	scale factor (to support mixing for hybrid functionals)

Detailed Description

Common interface to the compute kernels for mGGA-like functionals.

Member Function Documentation

evaluate()

void FunctionalMGGA::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

virtual

The thread launchers and gpu kernels for all mGGAs are generated by this function using the template specializations of mGGA_calc, mGGA_eval Note that lap and taus are unused by mGGAs

Implements Functional.

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

• electronic/ExCorr_internal_mGGA.h