dftfe::dftBase Member List

This is the complete list of members for dftfe::dftBase, including all inherited members.

deformDomain(const dealii::Tensor< 2, 3, double > &deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsInitialGuess=false, const bool print=true)=0	dftfe::dftBase	pure virtual
getAtomLocationsCart() const =0	dftfe::dftBase	pure virtual
getAtomLocationsFrac() const =0	dftfe::dftBase	pure virtual
getAtomTypes() const =0	dftfe::dftBase	pure virtual
getCell() const =0	dftfe::dftBase	pure virtual
getCellStress() const =0	dftfe::dftBase	pure virtual
getCellVolume() const =0	dftfe::dftBase	pure virtual
getEntropicEnergy() const =0	dftfe::dftBase	pure virtual
getForceonAtoms() const =0	dftfe::dftBase	pure virtual
getFreeEnergy() const =0	dftfe::dftBase	pure virtual
getImageAtomIDs() const =0	dftfe::dftBase	pure virtual
getImageAtomLocationsCart() const =0	dftfe::dftBase	pure virtual
getInternalEnergy() const =0	dftfe::dftBase	pure virtual
getMPIDomain() const =0	dftfe::dftBase	pure virtual
getMPIInterBand() const =0	dftfe::dftBase	pure virtual
getMPIInterPool() const =0	dftfe::dftBase	pure virtual
getMPIParent() const =0	dftfe::dftBase	pure virtual
getParametersObject() const =0	dftfe::dftBase	pure virtual
getRhoNodalOut() const =0	dftfe::dftBase	pure virtual
getRhoNodalSplitOut() const =0	dftfe::dftBase	pure virtual
getTotalChargeforRhoSplit()=0	dftfe::dftBase	pure virtual
init()=0	dftfe::dftBase	pure virtual
resetRhoNodalIn(distributedCPUVec< double > &OutDensity)=0	dftfe::dftBase	pure virtual
resetRhoNodalSplitIn(distributedCPUVec< double > &OutDensity)=0	dftfe::dftBase	pure virtual
run()=0	dftfe::dftBase	pure virtual
set()=0	dftfe::dftBase	pure virtual
solve(const bool computeForces=true, const bool computeStress=true, const bool isRestartGroundStateCalcFromChk=false)=0	dftfe::dftBase	pure virtual
trivialSolveForStress()=0	dftfe::dftBase	pure virtual
updateAtomPositionsAndMoveMesh(const std::vector< dealii::Tensor< 1, 3, double > > &globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)=0	dftfe::dftBase	pure virtual
writeDomainAndAtomCoordinates()=0	dftfe::dftBase	pure virtual
writeDomainAndAtomCoordinates(const std::string Path) const =0	dftfe::dftBase	pure virtual
writeGSElectronDensity(const std::string Path) const =0	dftfe::dftBase	pure virtual
writeMesh()=0	dftfe::dftBase	pure virtual
writeStructureEnergyForcesDataPostProcess(const std::string Path) const =0	dftfe::dftBase	pure virtual
~dftBase()	dftfe::dftBase	inlinevirtual