VanDerWaalsD3 Class Reference

DFT-D3 pair potential dispersion correction [25]. More...

#include <VanDerWaalsD3.h>

Inheritance diagram for VanDerWaalsD3:

Public Member Functions
	VanDerWaalsD3 (const Everything &e)
virtual double	getScaleFactor (string exCorrName, double scaleOverride=0.) const
virtual double	energyAndGrad (std::vector< Atom > &atoms, const double scaleFac, matrix3<> *E_RRTptr=0) const
Public Member Functions inherited from VanDerWaals
	VanDerWaals (const Everything &e)

Additional Inherited Members
Protected Attributes inherited from VanDerWaals
const Everything &	e

Detailed Description

DFT-D3 pair potential dispersion correction [25].

Member Function Documentation

energyAndGrad()

virtual double VanDerWaalsD3::energyAndGrad ( std::vector< Atom > &  atoms, const double  scaleFac, matrix3<> *  E_RRT = 0  ) const

virtual

Van der Waal correction energy for a collection of discrete atoms at fixed locations. Corresponding forces should be accumulated to Atom::force for each atom. If E_RRT is non-null, accumulate contributions to the symmetric lattice derivative (stress * volume).

Implements VanDerWaals.

getScaleFactor()

virtual double VanDerWaalsD3::getScaleFactor ( string  exCorrName, double  scaleOverride = 0.  ) const

virtual

Retrieve the scale factor for a specified exchange-correlation functional. Use scaleOverride, if supplied and supported, to override the functional's default. Quit with an appropriate error message if functional is not parametrized.

Implements VanDerWaals.

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

• electronic/VanDerWaalsD3.h