DFT-FE 1.3.0-pre
Density Functional Theory With Finite-Elements
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Public Member Functions | Private Member Functions | Private Attributes | List of all members
dftfe::oncvClass< ValueType, memorySpace > Class Template Reference

#include <oncvClass.h>

Inheritance diagram for dftfe::oncvClass< ValueType, memorySpace >:
dftfe::pseudopotentialBaseClass< ValueType, memorySpace >

Public Member Functions

 oncvClass (const MPI_Comm &mpi_comm_parent, const std::string &scratchFolderName, const std::set< dftfe::uInt > &atomTypes, const bool floatingNuclearCharges, const dftfe::uInt nOMPThreads, const std::map< dftfe::uInt, dftfe::uInt > &atomAttributes, const bool reproducibleOutput, const dftfe::Int verbosity, const bool useDevice, const bool memOptMode)
 
void initialise (std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > basisOperationsHostPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost, dftfe::uInt densityQuadratureId, dftfe::uInt localContributionQuadratureId, dftfe::uInt sparsityPatternQuadratureId, dftfe::uInt nlpspQuadratureId, dftfe::uInt densityQuadratureIdElectro, std::shared_ptr< excManager< memorySpace > > excFunctionalPtr, const std::vector< std::vector< double > > &atomLocations, dftfe::uInt numEigenValues, const bool singlePrecNonLocalOperator, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress)
 Initialises all the data members with addresses/values to/of dftClass.
 
void initialiseNonLocalContribution (const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &periodicCoords, const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates, const bool updateNonlocalSparsity)
 Initialises all the data members with addresses/values to/of dftClass.
 
void initialiseNonLocalContribution (const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &periodicCoords, const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates, const bool updateNonlocalSparsity, const std::map< dftfe::uInt, std::vector< dftfe::Int > > &sparsityPattern, const std::vector< std::vector< dealii::CellId > > &elementIdsInAtomCompactSupport, const std::vector< std::vector< dftfe::uInt > > &elementIndexesInAtomCompactSupport, const std::vector< dftfe::uInt > &atomIdsInCurrentProcess, dftfe::uInt numberElements)
 
void initLocalPotential ()
 Initialises local potential.
 
void getRadialValenceDensity (dftfe::uInt Znum, double rad, std::vector< double > &Val)
 
double getRadialValenceDensity (dftfe::uInt Znum, double rad)
 
double getRmaxValenceDensity (dftfe::uInt Znum)
 
void getRadialCoreDensity (dftfe::uInt Znum, double rad, std::vector< double > &Val)
 
double getRadialCoreDensity (dftfe::uInt Znum, double rad)
 
double getRmaxCoreDensity (dftfe::uInt Znum)
 
double getRadialLocalPseudo (dftfe::uInt Znum, double rad)
 
double getRmaxLocalPot (dftfe::uInt Znum)
 
bool coreNuclearDensityPresent (dftfe::uInt Znum)
 
dftfe::uInt getTotalNumberOfSphericalFunctionsForAtomId (dftfe::uInt atomId)
 
dftfe::uInt getTotalNumberOfAtomsInCurrentProcessor ()
 
dftfe::uInt getAtomIdInCurrentProcessor (dftfe::uInt iAtom)
 
const dftfe::utils::MemoryStorage< ValueType, memorySpace > & getCouplingMatrix (CouplingType couplingtype=CouplingType::HamiltonianEntries)
 
const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > > getNonLocalOperator ()
 
const dftfe::utils::MemoryStorage< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > & getCouplingMatrixSinglePrec (CouplingType couplingtype=CouplingType::HamiltonianEntries)
 
const std::shared_ptr< AtomicCenteredNonLocalOperator< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > > getNonLocalOperatorSinglePrec ()
 
void determineAtomsOfInterstPseudopotential (const std::vector< std::vector< double > > &atomCoordinates)
 
const std::map< dftfe::uInt, dftfe::uInt > & getPSPAtomIdToGlobalIdMap ()
 
- Public Member Functions inherited from dftfe::pseudopotentialBaseClass< ValueType, memorySpace >
virtual ~pseudopotentialBaseClass ()
 

Private Member Functions

void setImageCoordinates (const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &periodicCoords, std::vector< dftfe::uInt > &imageIdsTemp, std::vector< double > &imageCoordsTemp)
 Converts the periodic image data structure to relevant form for the container class.
 
void createAtomCenteredSphericalFunctionsForDensities ()
 Creating Density splines for all atomTypes.
 
void computeNonlocalPseudoPotentialConstants ()
 
void createAtomCenteredSphericalFunctionsForProjectors ()
 
void createAtomCenteredSphericalFunctionsForLocalPotential ()
 

Private Attributes

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > d_BLASWrapperHostPtr
 
std::vector< std::vector< double > > d_nonLocalPseudoPotentialConstants
 
std::map< dftfe::uInt, std::vector< double > > d_atomicNonLocalPseudoPotentialConstants
 
dftfe::utils::MemoryStorage< ValueType, memorySpace > d_couplingMatrixEntries
 
dftfe::utils::MemoryStorage< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > d_couplingMatrixEntriesSinglePrec
 
bool d_HamiltonianCouplingMatrixEntriesUpdated
 
bool d_HamiltonianCouplingMatrixSinglePrecEntriesUpdated
 
std::vector< std::shared_ptr< AtomCenteredSphericalFunctionBase > > d_atomicWaveFnsVector
 
std::shared_ptr< AtomCenteredSphericalFunctionContainer > d_atomicProjectorFnsContainer
 
std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > d_atomicProjectorFnsMap
 
const MPI_Comm d_mpiCommParent
 
const dftfe::uInt d_this_mpi_process
 
dealii::ConditionalOStream pcout
 
bool d_useDevice
 
bool d_memoryOptMode
 
dftfe::uInt d_densityQuadratureId
 
dftfe::uInt d_localContributionQuadratureId
 
dftfe::uInt d_nuclearChargeQuadratureIdElectro
 
dftfe::uInt d_densityQuadratureIdElectro
 
dftfe::uInt d_sparsityPatternQuadratureId
 
dftfe::uInt d_nlpspQuadratureId
 
std::shared_ptr< excManager< memorySpace > > d_excManagerPtr
 
std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > d_BasisOperatorHostPtr
 
std::map< dftfe::uInt, bool > d_atomTypeCoreFlagMap
 
bool d_floatingNuclearCharges
 
bool d_singlePrecNonLocalOperator
 
dftfe::Int d_verbosity
 
std::vector< std::vector< double > > d_atomLocations
 
std::set< dftfe::uInt > d_atomTypes
 
std::map< dftfe::uInt, std::vector< dftfe::uInt > > d_atomTypesList
 
std::string d_dftfeScratchFolderName
 
std::vector< dftfe::Int > d_imageIds
 
std::vector< std::vector< double > > d_imagePositions
 
dftfe::uInt d_numEigenValues
 
dftfe::uInt d_nOMPThreads
 
std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > > d_nonLocalOperator
 
std::shared_ptr< AtomicCenteredNonLocalOperator< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > > d_nonLocalOperatorSinglePrec
 
std::vector< std::shared_ptr< AtomCenteredSphericalFunctionBase > > d_atomicProjectorFnsVector
 
std::vector< std::map< dftfe::uInt, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicLocalPotVector
 
std::vector< std::map< dftfe::uInt, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicValenceDensityVector
 
std::vector< std::map< dftfe::uInt, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicCoreDensityVector
 
bool d_reproducible_output
 
std::map< dftfe::uInt, dftfe::uInt > d_atomTypeAtributes
 
std::vector< std::vector< double > > d_atomLocationsInterestPseudopotential
 
std::map< dftfe::uInt, dftfe::uInt > d_atomIdPseudopotentialInterestToGlobalId
 

Constructor & Destructor Documentation

◆ oncvClass()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::oncvClass< ValueType, memorySpace >::oncvClass ( const MPI_Comm & mpi_comm_parent,
const std::string & scratchFolderName,
const std::set< dftfe::uInt > & atomTypes,
const bool floatingNuclearCharges,
const dftfe::uInt nOMPThreads,
const std::map< dftfe::uInt, dftfe::uInt > & atomAttributes,
const bool reproducibleOutput,
const dftfe::Int verbosity,
const bool useDevice,
const bool memOptMode )

Member Function Documentation

◆ computeNonlocalPseudoPotentialConstants()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::computeNonlocalPseudoPotentialConstants ( )
private

◆ coreNuclearDensityPresent()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::coreNuclearDensityPresent ( dftfe::uInt Znum)

◆ createAtomCenteredSphericalFunctionsForDensities()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::createAtomCenteredSphericalFunctionsForDensities ( )
private

Creating Density splines for all atomTypes.

◆ createAtomCenteredSphericalFunctionsForLocalPotential()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::createAtomCenteredSphericalFunctionsForLocalPotential ( )
private

◆ createAtomCenteredSphericalFunctionsForProjectors()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::createAtomCenteredSphericalFunctionsForProjectors ( )
private

◆ determineAtomsOfInterstPseudopotential()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::determineAtomsOfInterstPseudopotential ( const std::vector< std::vector< double > > & atomCoordinates)

◆ getAtomIdInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::getAtomIdInCurrentProcessor ( dftfe::uInt iAtom)

◆ getCouplingMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::utils::MemoryStorage< ValueType, memorySpace > & dftfe::oncvClass< ValueType, memorySpace >::getCouplingMatrix ( CouplingType couplingtype = CouplingType::HamiltonianEntries)
virtual

Implements dftfe::pseudopotentialBaseClass< ValueType, memorySpace >.

◆ getCouplingMatrixSinglePrec()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::utils::MemoryStorage< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > & dftfe::oncvClass< ValueType, memorySpace >::getCouplingMatrixSinglePrec ( CouplingType couplingtype = CouplingType::HamiltonianEntries)
virtual

Implements dftfe::pseudopotentialBaseClass< ValueType, memorySpace >.

◆ getNonLocalOperator()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > > dftfe::oncvClass< ValueType, memorySpace >::getNonLocalOperator ( )
virtual

Implements dftfe::pseudopotentialBaseClass< ValueType, memorySpace >.

◆ getNonLocalOperatorSinglePrec()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::shared_ptr< AtomicCenteredNonLocalOperator< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > > dftfe::oncvClass< ValueType, memorySpace >::getNonLocalOperatorSinglePrec ( )
virtual

Implements dftfe::pseudopotentialBaseClass< ValueType, memorySpace >.

◆ getPSPAtomIdToGlobalIdMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::map< dftfe::uInt, dftfe::uInt > & dftfe::oncvClass< ValueType, memorySpace >::getPSPAtomIdToGlobalIdMap ( )
virtual

Implements dftfe::pseudopotentialBaseClass< ValueType, memorySpace >.

◆ getRadialCoreDensity() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRadialCoreDensity ( dftfe::uInt Znum,
double rad )

◆ getRadialCoreDensity() [2/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::getRadialCoreDensity ( dftfe::uInt Znum,
double rad,
std::vector< double > & Val )

◆ getRadialLocalPseudo()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRadialLocalPseudo ( dftfe::uInt Znum,
double rad )

◆ getRadialValenceDensity() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRadialValenceDensity ( dftfe::uInt Znum,
double rad )

◆ getRadialValenceDensity() [2/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::getRadialValenceDensity ( dftfe::uInt Znum,
double rad,
std::vector< double > & Val )

◆ getRmaxCoreDensity()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRmaxCoreDensity ( dftfe::uInt Znum)

◆ getRmaxLocalPot()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRmaxLocalPot ( dftfe::uInt Znum)

◆ getRmaxValenceDensity()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
double dftfe::oncvClass< ValueType, memorySpace >::getRmaxValenceDensity ( dftfe::uInt Znum)

◆ getTotalNumberOfAtomsInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::getTotalNumberOfAtomsInCurrentProcessor ( )

◆ getTotalNumberOfSphericalFunctionsForAtomId()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::getTotalNumberOfSphericalFunctionsForAtomId ( dftfe::uInt atomId)

◆ initialise()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::initialise ( std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > basisOperationsHostPtr,
std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost,
dftfe::uInt densityQuadratureId,
dftfe::uInt localContributionQuadratureId,
dftfe::uInt sparsityPatternQuadratureId,
dftfe::uInt nlpspQuadratureId,
dftfe::uInt densityQuadratureIdElectro,
std::shared_ptr< excManager< memorySpace > > excFunctionalPtr,
const std::vector< std::vector< double > > & atomLocations,
dftfe::uInt numEigenValues,
const bool singlePrecNonLocalOperator,
const bool floatingNuclearCharges,
const bool computeForce,
const bool computeStress )

Initialises all the data members with addresses/values to/of dftClass.

Parameters
[in]densityQuadratureIdquadratureId for density.
[in]localContributionQuadratureIdquadratureId for local/zero potential
[in]nuclearChargeQuadratureIdElectroquadratureId for nuclear charges
[in]densityQuadratureIdElectroquadratureId for density in Electrostatics mesh
[in]excFunctionalPtraddress XC functional pointer
[in]numEigenValuesnumber of eigenvalues
[in]atomLocationsatomic Coordinates
[in]imageIdsimage IDs of periodic cell
[in]periodicCoordscoordinates of image atoms

◆ initialiseNonLocalContribution() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::initialiseNonLocalContribution ( const std::vector< dftfe::Int > & imageIds,
const std::vector< std::vector< double > > & periodicCoords,
const std::vector< double > & kPointWeights,
const std::vector< double > & kPointCoordinates,
const bool updateNonlocalSparsity )

Initialises all the data members with addresses/values to/of dftClass.

Parameters
[in]densityQuadratureIdquadratureId for density.
[in]localContributionQuadratureIdquadratureId for local/zero potential
[in]nuclearChargeQuadratureIdElectroquadratureId for nuclear charges
[in]densityQuadratureIdElectroquadratureId for density in Electrostatics mesh
[in]bQuadValuesAllAtomsaddress of nuclear charge field
[in]excFunctionalPtraddress XC functional pointer
[in]numEigenValuesnumber of eigenvalues
[in]atomLocationsatomic Coordinates
[in]imageIdsimage IDs of periodic cell
[in]periodicCoordscoordinates of image atoms

◆ initialiseNonLocalContribution() [2/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::initialiseNonLocalContribution ( const std::vector< dftfe::Int > & imageIds,
const std::vector< std::vector< double > > & periodicCoords,
const std::vector< double > & kPointWeights,
const std::vector< double > & kPointCoordinates,
const bool updateNonlocalSparsity,
const std::map< dftfe::uInt, std::vector< dftfe::Int > > & sparsityPattern,
const std::vector< std::vector< dealii::CellId > > & elementIdsInAtomCompactSupport,
const std::vector< std::vector< dftfe::uInt > > & elementIndexesInAtomCompactSupport,
const std::vector< dftfe::uInt > & atomIdsInCurrentProcess,
dftfe::uInt numberElements )

◆ initLocalPotential()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::initLocalPotential ( )

Initialises local potential.

◆ setImageCoordinates()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::oncvClass< ValueType, memorySpace >::setImageCoordinates ( const std::vector< std::vector< double > > & atomLocations,
const std::vector< dftfe::Int > & imageIds,
const std::vector< std::vector< double > > & periodicCoords,
std::vector< dftfe::uInt > & imageIdsTemp,
std::vector< double > & imageCoordsTemp )
private

Converts the periodic image data structure to relevant form for the container class.

Parameters
[in]atomLocationsatomic Coordinates
[in]imageIdsimage IDs of periodic cell
[in]periodicCoordscoordinates of image atoms
[out]imageIdsTempimage IDs of periodic cell
[out]imageCoordsTempcoordinates of image atoms

Member Data Documentation

◆ d_atomicCoreDensityVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< std::map<dftfe::uInt, std::shared_ptr<AtomCenteredSphericalFunctionBase> > > dftfe::oncvClass< ValueType, memorySpace >::d_atomicCoreDensityVector
private

◆ d_atomicLocalPotVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< std::map<dftfe::uInt, std::shared_ptr<AtomCenteredSphericalFunctionBase> > > dftfe::oncvClass< ValueType, memorySpace >::d_atomicLocalPotVector
private

◆ d_atomicNonLocalPseudoPotentialConstants

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<dftfe::uInt, std::vector<double> > dftfe::oncvClass< ValueType, memorySpace >::d_atomicNonLocalPseudoPotentialConstants
private

◆ d_atomicProjectorFnsContainer

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr<AtomCenteredSphericalFunctionContainer> dftfe::oncvClass< ValueType, memorySpace >::d_atomicProjectorFnsContainer
private

◆ d_atomicProjectorFnsMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<std::pair<dftfe::uInt, dftfe::uInt>, std::shared_ptr<AtomCenteredSphericalFunctionBase> > dftfe::oncvClass< ValueType, memorySpace >::d_atomicProjectorFnsMap
private

◆ d_atomicProjectorFnsVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::shared_ptr<AtomCenteredSphericalFunctionBase> > dftfe::oncvClass< ValueType, memorySpace >::d_atomicProjectorFnsVector
private

◆ d_atomicValenceDensityVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< std::map<dftfe::uInt, std::shared_ptr<AtomCenteredSphericalFunctionBase> > > dftfe::oncvClass< ValueType, memorySpace >::d_atomicValenceDensityVector
private

◆ d_atomicWaveFnsVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::shared_ptr<AtomCenteredSphericalFunctionBase> > dftfe::oncvClass< ValueType, memorySpace >::d_atomicWaveFnsVector
private

◆ d_atomIdPseudopotentialInterestToGlobalId

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<dftfe::uInt, dftfe::uInt> dftfe::oncvClass< ValueType, memorySpace >::d_atomIdPseudopotentialInterestToGlobalId
private

◆ d_atomLocations

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::vector<double> > dftfe::oncvClass< ValueType, memorySpace >::d_atomLocations
private

◆ d_atomLocationsInterestPseudopotential

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::vector<double> > dftfe::oncvClass< ValueType, memorySpace >::d_atomLocationsInterestPseudopotential
private

◆ d_atomTypeAtributes

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<dftfe::uInt, dftfe::uInt> dftfe::oncvClass< ValueType, memorySpace >::d_atomTypeAtributes
private

FIXME: eventually it should be a map of atomic number to struct- {valence number, mesh input etc}

◆ d_atomTypeCoreFlagMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<dftfe::uInt, bool> dftfe::oncvClass< ValueType, memorySpace >::d_atomTypeCoreFlagMap
private

◆ d_atomTypes

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::set<dftfe::uInt> dftfe::oncvClass< ValueType, memorySpace >::d_atomTypes
private

◆ d_atomTypesList

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<dftfe::uInt, std::vector<dftfe::uInt> > dftfe::oncvClass< ValueType, memorySpace >::d_atomTypesList
private

◆ d_BasisOperatorHostPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr< dftfe::basis:: FEBasisOperations<ValueType, double, dftfe::utils::MemorySpace::HOST> > dftfe::oncvClass< ValueType, memorySpace >::d_BasisOperatorHostPtr
private

◆ d_BLASWrapperHostPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr< dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST> > dftfe::oncvClass< ValueType, memorySpace >::d_BLASWrapperHostPtr
private

◆ d_couplingMatrixEntries

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::utils::MemoryStorage<ValueType, memorySpace> dftfe::oncvClass< ValueType, memorySpace >::d_couplingMatrixEntries
private

◆ d_couplingMatrixEntriesSinglePrec

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::utils::MemoryStorage< typename dftfe::dataTypes::singlePrecType<ValueType>::type, memorySpace> dftfe::oncvClass< ValueType, memorySpace >::d_couplingMatrixEntriesSinglePrec
private

◆ d_densityQuadratureId

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_densityQuadratureId
private

◆ d_densityQuadratureIdElectro

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_densityQuadratureIdElectro
private

◆ d_dftfeScratchFolderName

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::string dftfe::oncvClass< ValueType, memorySpace >::d_dftfeScratchFolderName
private

◆ d_excManagerPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr<excManager<memorySpace> > dftfe::oncvClass< ValueType, memorySpace >::d_excManagerPtr
private

◆ d_floatingNuclearCharges

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_floatingNuclearCharges
private

◆ d_HamiltonianCouplingMatrixEntriesUpdated

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_HamiltonianCouplingMatrixEntriesUpdated
private

◆ d_HamiltonianCouplingMatrixSinglePrecEntriesUpdated

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_HamiltonianCouplingMatrixSinglePrecEntriesUpdated
private

◆ d_imageIds

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::Int> dftfe::oncvClass< ValueType, memorySpace >::d_imageIds
private

◆ d_imagePositions

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::vector<double> > dftfe::oncvClass< ValueType, memorySpace >::d_imagePositions
private

◆ d_localContributionQuadratureId

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_localContributionQuadratureId
private

◆ d_memoryOptMode

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_memoryOptMode
private

◆ d_mpiCommParent

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const MPI_Comm dftfe::oncvClass< ValueType, memorySpace >::d_mpiCommParent
private

◆ d_nlpspQuadratureId

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_nlpspQuadratureId
private

◆ d_nOMPThreads

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_nOMPThreads
private

◆ d_nonLocalOperator

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr<AtomicCenteredNonLocalOperator<ValueType, memorySpace> > dftfe::oncvClass< ValueType, memorySpace >::d_nonLocalOperator
private

◆ d_nonLocalOperatorSinglePrec

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::shared_ptr<AtomicCenteredNonLocalOperator< typename dftfe::dataTypes::singlePrecType<ValueType>::type, memorySpace> > dftfe::oncvClass< ValueType, memorySpace >::d_nonLocalOperatorSinglePrec
private

◆ d_nonLocalPseudoPotentialConstants

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<std::vector<double> > dftfe::oncvClass< ValueType, memorySpace >::d_nonLocalPseudoPotentialConstants
private

◆ d_nuclearChargeQuadratureIdElectro

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_nuclearChargeQuadratureIdElectro
private

◆ d_numEigenValues

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_numEigenValues
private

◆ d_reproducible_output

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_reproducible_output
private

◆ d_singlePrecNonLocalOperator

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_singlePrecNonLocalOperator
private

◆ d_sparsityPatternQuadratureId

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_sparsityPatternQuadratureId
private

◆ d_this_mpi_process

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::uInt dftfe::oncvClass< ValueType, memorySpace >::d_this_mpi_process
private

◆ d_useDevice

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::oncvClass< ValueType, memorySpace >::d_useDevice
private

◆ d_verbosity

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::Int dftfe::oncvClass< ValueType, memorySpace >::d_verbosity
private

◆ pcout

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dealii::ConditionalOStream dftfe::oncvClass< ValueType, memorySpace >::pcout
private
The documentation for this class was generated from the following file:
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