abstract base class for dft More...

#include <dftBase.h>

Inheritance diagram for dftfe::dftBase:

Public Member Functions
virtual	~dftBase ()
	This is required to correctly delete the derived class object through the base class ptr.

virtual void	set ()=0

virtual void	init ()=0

virtual void	run ()=0

virtual void	writeMesh ()=0

virtual void	updateAtomPositionsAndMoveMesh (const std::vector< dealii::Tensor< 1, 3, double > > &globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)=0

virtual void	deformDomain (const dealii::Tensor< 2, 3, double > &deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsInitialGuess=false, const bool print=true)=0
	Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.

virtual std::tuple< bool, double >	solve (const bool computeForces=true, const bool computeStress=true, const bool isRestartGroundStateCalcFromChk=false)=0

virtual void	computeStress ()=0

virtual void	trivialSolveForStress ()=0

virtual double	getInternalEnergy () const =0

virtual double	getEntropicEnergy () const =0

virtual double	getFreeEnergy () const =0

virtual const distributedCPUVec< double > &	getRhoNodalOut () const =0

virtual const distributedCPUVec< double > &	getRhoNodalSplitOut () const =0

virtual double	getTotalChargeforRhoSplit ()=0

virtual void	resetRhoNodalIn (distributedCPUVec< double > &OutDensity)=0

virtual void	resetRhoNodalSplitIn (distributedCPUVec< double > &OutDensity)=0

virtual const std::vector< std::vector< double > > &	getAtomLocationsCart () const =0
	Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.

virtual const std::vector< std::vector< double > > &	getImageAtomLocationsCart () const =0
	Gets the current image atom Locations in cartesian form (origin at center of domain) from dftClass.

virtual const std::vector< int > &	getImageAtomIDs () const =0
	Gets the current image atom ids from dftClass.

virtual const std::vector< std::vector< double > > &	getAtomLocationsFrac () const =0
	Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs)

virtual const std::vector< std::vector< double > > &	getCell () const =0
	Gets the current cell lattice vectors.

virtual double	getCellVolume () const =0
	Gets the current cell volume.

virtual const std::set< unsigned int > &	getAtomTypes () const =0
	Gets the current atom types from dftClass.

virtual const std::vector< double > &	getForceonAtoms () const =0
	Gets the current atomic forces (configurational forces) from dftClass.

virtual const dealii::Tensor< 2, 3, double > &	getCellStress () const =0
	Gets the current cell stress from dftClass.

virtual dftParameters &	getParametersObject () const =0
	Get reference to dftParameters object.

virtual void	writeDomainAndAtomCoordinates ()=0
	writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart

virtual void	writeDomainAndAtomCoordinates (const std::string Path) const =0
	writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic.

virtual void	writeStructureEnergyForcesDataPostProcess (const std::string Path) const =0
	writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.

virtual void	writeGSElectronDensity (const std::string Path) const =0
	writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing

virtual const MPI_Comm &	getMPIDomain () const =0

virtual const MPI_Comm &	getMPIParent () const =0

virtual const MPI_Comm &	getMPIInterPool () const =0

virtual const MPI_Comm &	getMPIInterBand () const =0

Detailed Description

abstract base class for dft

Author: Sambit Das

Constructor & Destructor Documentation

◆ ~dftBase()

virtual dftfe::dftBase::~dftBase ( )

inlinevirtual

This is required to correctly delete the derived class object through the base class ptr.

Member Function Documentation

◆ computeStress()

virtual void dftfe::dftBase::computeStress ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ deformDomain()

virtual void dftfe::dftBase::deformDomain	(	const dealii::Tensor< 2, 3, double > &	deformationGradient,
		const bool	vselfPerturbationUpdateForStress = false,
		const bool	useSingleAtomSolutionsInitialGuess = false,
		const bool	print = true )

pure virtual

Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getAtomLocationsCart()

virtual const std::vector< std::vector< double > > & dftfe::dftBase::getAtomLocationsCart ( ) const

pure virtual

Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getAtomLocationsFrac()

virtual const std::vector< std::vector< double > > & dftfe::dftBase::getAtomLocationsFrac ( ) const

pure virtual

Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs)

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getAtomTypes()

virtual const std::set< unsigned int > & dftfe::dftBase::getAtomTypes ( ) const

pure virtual

Gets the current atom types from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getCell()

virtual const std::vector< std::vector< double > > & dftfe::dftBase::getCell ( ) const

pure virtual

Gets the current cell lattice vectors.

Returns: std::vector<std::vector<double>> 3 \times 3 matrix,lattice[i][j] corresponds to jth component of ith lattice vector

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getCellStress()

virtual const dealii::Tensor< 2, 3, double > & dftfe::dftBase::getCellStress ( ) const

pure virtual

Gets the current cell stress from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getCellVolume()

virtual double dftfe::dftBase::getCellVolume ( ) const

pure virtual

Gets the current cell volume.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getEntropicEnergy()

virtual double dftfe::dftBase::getEntropicEnergy ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getForceonAtoms()

virtual const std::vector< double > & dftfe::dftBase::getForceonAtoms ( ) const

pure virtual

Gets the current atomic forces (configurational forces) from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getFreeEnergy()

virtual double dftfe::dftBase::getFreeEnergy ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getImageAtomIDs()

virtual const std::vector< int > & dftfe::dftBase::getImageAtomIDs ( ) const

pure virtual

Gets the current image atom ids from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getImageAtomLocationsCart()

virtual const std::vector< std::vector< double > > & dftfe::dftBase::getImageAtomLocationsCart ( ) const

pure virtual

Gets the current image atom Locations in cartesian form (origin at center of domain) from dftClass.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getInternalEnergy()

virtual double dftfe::dftBase::getInternalEnergy ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getMPIDomain()

virtual const MPI_Comm & dftfe::dftBase::getMPIDomain ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getMPIInterBand()

virtual const MPI_Comm & dftfe::dftBase::getMPIInterBand ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getMPIInterPool()

virtual const MPI_Comm & dftfe::dftBase::getMPIInterPool ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getMPIParent()

virtual const MPI_Comm & dftfe::dftBase::getMPIParent ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getParametersObject()

virtual dftParameters & dftfe::dftBase::getParametersObject ( ) const

pure virtual

Get reference to dftParameters object.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getRhoNodalOut()

virtual const distributedCPUVec< double > & dftfe::dftBase::getRhoNodalOut ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getRhoNodalSplitOut()

virtual const distributedCPUVec< double > & dftfe::dftBase::getRhoNodalSplitOut ( ) const

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ getTotalChargeforRhoSplit()

virtual double dftfe::dftBase::getTotalChargeforRhoSplit ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ init()

virtual void dftfe::dftBase::init ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ resetRhoNodalIn()

virtual void dftfe::dftBase::resetRhoNodalIn ( distributedCPUVec< double > & OutDensity )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ resetRhoNodalSplitIn()

virtual void dftfe::dftBase::resetRhoNodalSplitIn ( distributedCPUVec< double > & OutDensity )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ run()

virtual void dftfe::dftBase::run ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ set()

virtual void dftfe::dftBase::set ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ solve()

virtual std::tuple< bool, double > dftfe::dftBase::solve	(	const bool	computeForces = true,
		const bool	computeStress = true,
		const bool	isRestartGroundStateCalcFromChk = false )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ trivialSolveForStress()

virtual void dftfe::dftBase::trivialSolveForStress ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ updateAtomPositionsAndMoveMesh()

virtual void dftfe::dftBase::updateAtomPositionsAndMoveMesh	(	const std::vector< dealii::Tensor< 1, 3, double > > &	globalAtomsDisplacements,
		const double	maxJacobianRatioFactor = 1.25,
		const bool	useSingleAtomSolutionsOverride = false )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ writeDomainAndAtomCoordinates() [1/2]

virtual void dftfe::dftBase::writeDomainAndAtomCoordinates ( )

pure virtual

writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ writeDomainAndAtomCoordinates() [2/2]

virtual void dftfe::dftBase::writeDomainAndAtomCoordinates ( const std::string Path ) const

pure virtual

writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic.

Parameters

[in] Path The folder path to store the atom coordinates required during restart.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ writeGSElectronDensity()

virtual void dftfe::dftBase::writeGSElectronDensity ( const std::string Path ) const

pure virtual

writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing

Parameters

[in] Path The folder path to store the atomistics data.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ writeMesh()

virtual void dftfe::dftBase::writeMesh ( )

pure virtual

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

◆ writeStructureEnergyForcesDataPostProcess()

virtual void dftfe::dftBase::writeStructureEnergyForcesDataPostProcess ( const std::string Path ) const

pure virtual

writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.

Parameters

[in] Path The folder path to store the atomistics data.

Implemented in dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >.

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

workspace/include/dftBase.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ~dftBase()

Member Function Documentation

◆ computeStress()

◆ deformDomain()

◆ getAtomLocationsCart()

◆ getAtomLocationsFrac()

◆ getAtomTypes()

◆ getCell()

◆ getCellStress()

◆ getCellVolume()

◆ getEntropicEnergy()

◆ getForceonAtoms()

◆ getFreeEnergy()

◆ getImageAtomIDs()

◆ getImageAtomLocationsCart()

◆ getInternalEnergy()

◆ getMPIDomain()

◆ getMPIInterBand()

◆ getMPIInterPool()

◆ getMPIParent()

◆ getParametersObject()

◆ getRhoNodalOut()

◆ getRhoNodalSplitOut()

◆ getTotalChargeforRhoSplit()

◆ init()

◆ resetRhoNodalIn()

◆ resetRhoNodalSplitIn()

◆ run()

◆ set()

◆ solve()

◆ trivialSolveForStress()

◆ updateAtomPositionsAndMoveMesh()

◆ writeDomainAndAtomCoordinates() [1/2]

◆ writeDomainAndAtomCoordinates() [2/2]

◆ writeGSElectronDensity()

◆ writeMesh()

◆ writeStructureEnergyForcesDataPostProcess()