eshelbyTensor.h File Reference

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

Go to the source code of this file.

Namespaces
namespace	dftfe
namespace	dftfe::eshelbyTensor
	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 (see Eq. 38) and non-periodic (see Eqs. 28-29) case.

Functions
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getPhiExtEshelbyTensor (const dealii::VectorizedArray< double > &phiExt, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradPhiExt)
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getVselfBallEshelbyTensor (const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradVself)
dealii::Tensor< 2, 3, double >	dftfe::eshelbyTensor::getVselfBallEshelbyTensor (const dealii::Tensor< 1, 3, double > &gradVself)
	Eshelby tensor corresponding to nuclear self energy.
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getEElectroEshelbyTensor (const dealii::VectorizedArray< double > &phiTot, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradPhiTot, const dealii::VectorizedArray< double > &rho)
	All-electron electrostatic part of the Eshelby tensor.
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getELocXcEshelbyTensor (const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradRho, const dealii::VectorizedArray< double > &exc, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRho)
	exchange-correlation part of the ELoc Eshelby tensor
dealii::Tensor< 2, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getELocPspEshelbyTensor (const dealii::VectorizedArray< double > &rho, const dealii::VectorizedArray< double > &pseudoVLoc, const dealii::VectorizedArray< double > &phiExt)
	psp part of the ELoc Eshelby tensor
dealii::Tensor< 1, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getFPSPLocal (const dealii::VectorizedArray< double > rho, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradPseudoVLoc, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradPhiExt)
	Local pseudopotential force contribution.
dealii::Tensor< 1, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getFNonlinearCoreCorrection (const dealii::VectorizedArray< double > &vxc, const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &gradRhoCore)
	Nonlocal core correction pseudopotential force contribution.
dealii::Tensor< 1, 3, dealii::VectorizedArray< double > >	dftfe::eshelbyTensor::getFNonlinearCoreCorrection (const dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > &derExcGradRho, const dealii::Tensor< 2, 3, dealii::VectorizedArray< double > > &hessianRhoCore)
	Nonlocal core correction pseudopotential force contribution.