dftfe::AuxDensityMatrix< memorySpace > Class Template Reference

#include <AuxDensityMatrix.h>

Inheritance diagram for dftfe::AuxDensityMatrix< memorySpace >:

Public Member Functions
virtual void	applyLocalOperations (const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< DensityDescriptorDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityData)=0
	compute local descriptors of the aux basis electron-density representation at the supplied range of Quadrature index range
virtual void	applyLocalOperations (const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< WfcDescriptorDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &wfcData)=0
virtual void	evalOverlapMatrixStart (const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadpts, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadWt)=0
	Compute aux basis overlap matrix batchwise contribution from supplied set of quadrature points and their associated weights.
virtual void	evalOverlapMatrixEnd (const MPI_Comm &mpiComm)=0
	for MPI accumulation
virtual void	projectDensityMatrixStart (const std::unordered_map< std::string, std::vector< dataTypes::number > > &projectionInputsDataType, const std::unordered_map< std::string, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &projectionInputsReal, const dftfe::Int iSpin)=0
	Projects the KS density matrix to aux basis (L2 projection) batch wise.
virtual void	projectDensityMatrixEnd (const MPI_Comm &mpiComm)=0
	for MPI accumulation
virtual void	projectDensityStart (const std::unordered_map< std::string, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &projectionInputs)=0
	Projects the quadrature density to aux basis (L2 projection) batch wise.
virtual void	projectDensityEnd (const MPI_Comm &mpiComm)=0
	for MPI accumulation

Member Function Documentation

applyLocalOperations() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::applyLocalOperations ( const std::pair< dftfe::uInt, dftfe::uInt > & quadIndexRange, std::unordered_map< DensityDescriptorDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & densityData )

pure virtual

compute local descriptors of the aux basis electron-density representation at the supplied range of Quadrature index range

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

applyLocalOperations() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::applyLocalOperations ( const std::pair< dftfe::uInt, dftfe::uInt > & quadIndexRange, std::unordered_map< WfcDescriptorDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & wfcData )

pure virtual

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

evalOverlapMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::evalOverlapMatrixEnd ( const MPI_Comm & mpiComm )

pure virtual

for MPI accumulation

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

evalOverlapMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::evalOverlapMatrixStart ( const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & quadpts, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & quadWt )

pure virtual

Compute aux basis overlap matrix batchwise contribution from supplied set of quadrature points and their associated weights.

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

projectDensityEnd()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::projectDensityEnd ( const MPI_Comm & mpiComm )

pure virtual

for MPI accumulation

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

projectDensityMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::projectDensityMatrixEnd ( const MPI_Comm & mpiComm )

pure virtual

for MPI accumulation

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

projectDensityMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::projectDensityMatrixStart ( const std::unordered_map< std::string, std::vector< dataTypes::number > > & projectionInputsDataType, const std::unordered_map< std::string, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & projectionInputsReal, const dftfe::Int iSpin )

pure virtual

Projects the KS density matrix to aux basis (L2 projection) batch wise.

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

projectDensityStart()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrix< memorySpace >::projectDensityStart ( const std::unordered_map< std::string, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & projectionInputs )

pure virtual

Projects the quadrature density to aux basis (L2 projection) batch wise.

Implemented in dftfe::AuxDensityMatrixFE< memorySpace >.

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

• workspace/include/AuxDensityMatrix.h