JDFTx  1.7.0
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 Everythinge

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

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

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.

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