eshelbyTensorSpinPolarized.h File Reference

#include "constants.h"
#include "headers.h"

Go to the source code of this file.

Namespaces
namespace	dftfe
namespace	dftfe::eshelbyTensorSP
	The functions in this namespace contain the expressions for the various terms of the configurational force (https://link.aps.org/doi/10.1103/PhysRevB.97.165132) for both periodic and non-periodic case.

Functions
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensorSP::getELocXcEshelbyTensor (const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradRhoSpin0, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradRhoSpin1, const dealii::VectorizedArray< double > &exc, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRhoSpin0, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRhoSpin1)
	exchange-correlation and psp part of the ELoc Eshelby tensor
dealii::Tensor< 1, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensorSP::getFNonlinearCoreCorrection (const dealii::VectorizedArray< double > &vxcSpin0, const dealii::VectorizedArray< double > &vxcSpin1, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRhoSpin0, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRhoSpin1, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradRhoCore, const dealii::Tensor< 2, 3, dealii::VectorizedArray< double > > &hessianRhoCore, const bool isXCGGA)
	Nonlocal core correction pseudopotential force contribution.