DFT-FE 1.1.0-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>

Public Member Functions

 oncvClass (const MPI_Comm &mpi_comm_parent, const std::string &scratchFolderName, const std::set< unsigned int > &atomTypes, const bool floatingNuclearCharges, const unsigned int nOMPThreads, const std::map< unsigned int, unsigned int > &atomAttributes, const bool reproducibleOutput, const 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, unsigned int densityQuadratureId, unsigned int localContributionQuadratureId, unsigned int sparsityPatternQuadratureId, unsigned int nlpspQuadratureId, unsigned int densityQuadratureIdElectro, std::shared_ptr< excManager< memorySpace > > excFunctionalPtr, const std::vector< std::vector< double > > &atomLocations, unsigned int numEigenValues, const bool singlePrecNonLocalOperator, const bool computeSphericalFnTimesXNonLocalOperator=true)
 Initialises all the data members with addresses/values to/of dftClass.
 
void initialiseNonLocalContribution (const std::vector< std::vector< double > > &atomLocations, const std::vector< 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< std::vector< double > > &atomLocations, const std::vector< 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< unsigned int, std::vector< int > > &sparsityPattern, const std::vector< std::vector< dealii::CellId > > &elementIdsInAtomCompactSupport, const std::vector< std::vector< unsigned int > > &elementIndexesInAtomCompactSupport, const std::vector< unsigned int > &atomIdsInCurrentProcess, unsigned int numberElements)
 
void initLocalPotential ()
 Initialises local potential.
 
void getRadialValenceDensity (unsigned int Znum, double rad, std::vector< double > &Val)
 
double getRadialValenceDensity (unsigned int Znum, double rad)
 
double getRmaxValenceDensity (unsigned int Znum)
 
void getRadialCoreDensity (unsigned int Znum, double rad, std::vector< double > &Val)
 
double getRadialCoreDensity (unsigned int Znum, double rad)
 
double getRmaxCoreDensity (unsigned int Znum)
 
double getRadialLocalPseudo (unsigned int Znum, double rad)
 
double getRmaxLocalPot (unsigned int Znum)
 
bool coreNuclearDensityPresent (unsigned int Znum)
 
unsigned int getTotalNumberOfSphericalFunctionsForAtomId (unsigned int atomId)
 
unsigned int getTotalNumberOfAtomsInCurrentProcessor ()
 
unsigned int getAtomIdInCurrentProcessor (unsigned int iAtom)
 
const dftfe::utils::MemoryStorage< ValueType, memorySpace > & getCouplingMatrix ()
 
const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > > getNonLocalOperator ()
 
const dftfe::utils::MemoryStorage< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > & getCouplingMatrixSinglePrec ()
 
const std::shared_ptr< AtomicCenteredNonLocalOperator< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > > getNonLocalOperatorSinglePrec ()
 

Private Member Functions

void setImageCoordinates (const std::vector< std::vector< double > > &atomLocations, const std::vector< int > &imageIds, const std::vector< std::vector< double > > &periodicCoords, std::vector< unsigned int > &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< unsigned int, 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< unsigned int, unsigned int >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > d_atomicProjectorFnsMap
 
const MPI_Comm d_mpiCommParent
 
const unsigned int d_this_mpi_process
 
dealii::ConditionalOStream pcout
 
bool d_useDevice
 
bool d_memoryOptMode
 
unsigned int d_densityQuadratureId
 
unsigned int d_localContributionQuadratureId
 
unsigned int d_nuclearChargeQuadratureIdElectro
 
unsigned int d_densityQuadratureIdElectro
 
unsigned int d_sparsityPatternQuadratureId
 
unsigned int 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< unsigned int, bool > d_atomTypeCoreFlagMap
 
bool d_floatingNuclearCharges
 
bool d_singlePrecNonLocalOperator
 
int d_verbosity
 
std::vector< std::vector< double > > d_atomLocations
 
std::set< unsigned int > d_atomTypes
 
std::map< unsigned int, std::vector< unsigned int > > d_atomTypesList
 
std::string d_dftfeScratchFolderName
 
std::vector< int > d_imageIds
 
std::vector< std::vector< double > > d_imagePositions
 
unsigned int d_numEigenValues
 
unsigned int 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< unsigned int, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicLocalPotVector
 
std::vector< std::map< unsigned int, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicValenceDensityVector
 
std::vector< std::map< unsigned int, std::shared_ptr< AtomCenteredSphericalFunctionBase > > > d_atomicCoreDensityVector
 
bool d_reproducible_output
 
std::map< unsigned int, unsigned int > d_atomTypeAtributes
 

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< unsigned int > & atomTypes,
const bool floatingNuclearCharges,
const unsigned int nOMPThreads,
const std::map< unsigned int, unsigned int > & atomAttributes,
const bool reproducibleOutput,
const 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 ( unsigned int 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

◆ getAtomIdInCurrentProcessor()

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

◆ getCouplingMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::utils::MemoryStorage< ValueType, memorySpace > & dftfe::oncvClass< ValueType, memorySpace >::getCouplingMatrix ( )

◆ getCouplingMatrixSinglePrec()

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

◆ getNonLocalOperator()

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

◆ 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 ( )

◆ getRadialCoreDensity() [1/2]

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

◆ getRadialCoreDensity() [2/2]

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

◆ getRadialLocalPseudo()

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

◆ getRadialValenceDensity() [1/2]

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

◆ getRadialValenceDensity() [2/2]

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

◆ getRmaxCoreDensity()

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

◆ getRmaxLocalPot()

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

◆ getRmaxValenceDensity()

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

◆ getTotalNumberOfAtomsInCurrentProcessor()

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

◆ getTotalNumberOfSphericalFunctionsForAtomId()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
unsigned int dftfe::oncvClass< ValueType, memorySpace >::getTotalNumberOfSphericalFunctionsForAtomId ( unsigned int 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,
unsigned int densityQuadratureId,
unsigned int localContributionQuadratureId,
unsigned int sparsityPatternQuadratureId,
unsigned int nlpspQuadratureId,
unsigned int densityQuadratureIdElectro,
std::shared_ptr< excManager< memorySpace > > excFunctionalPtr,
const std::vector< std::vector< double > > & atomLocations,
unsigned int numEigenValues,
const bool singlePrecNonLocalOperator,
const bool computeSphericalFnTimesXNonLocalOperator = true )

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< std::vector< double > > & atomLocations,
const std::vector< 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< std::vector< double > > & atomLocations,
const std::vector< 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< unsigned int, std::vector< int > > & sparsityPattern,
const std::vector< std::vector< dealii::CellId > > & elementIdsInAtomCompactSupport,
const std::vector< std::vector< unsigned int > > & elementIndexesInAtomCompactSupport,
const std::vector< unsigned int > & atomIdsInCurrentProcess,
unsigned int 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< int > & imageIds,
const std::vector< std::vector< double > > & periodicCoords,
std::vector< unsigned int > & 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<unsigned int, std::shared_ptr<AtomCenteredSphericalFunctionBase> > > dftfe::oncvClass< ValueType, memorySpace >::d_atomicCoreDensityVector
private

◆ d_atomicLocalPotVector

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

◆ d_atomicNonLocalPseudoPotentialConstants

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<unsigned int, 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<unsigned int, unsigned int>, 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<unsigned int, 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_atomLocations

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

◆ d_atomTypeAtributes

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

◆ d_atomTypes

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

◆ d_atomTypesList

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map<unsigned int, std::vector<unsigned int> > 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>
unsigned int dftfe::oncvClass< ValueType, memorySpace >::d_densityQuadratureId
private

◆ d_densityQuadratureIdElectro

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

◆ d_nOMPThreads

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

◆ d_numEigenValues

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

◆ d_this_mpi_process

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const unsigned int 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>
int dftfe::oncvClass< ValueType, memorySpace >::d_verbosity
private

◆ pcout

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dealii::ConditionalOStream dftfe::oncvClass< ValueType, memorySpace >::pcout
private
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