KohnShamDFT.t.cpp File Reference

#include <utils/DataTypeOverloads.h>
#include <utils/PointChargePotentialFunction.h>
#include <boost/math/distributions/normal.hpp>

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Namespaces
namespace	dftefe
	dealii includes
namespace	dftefe::ksdft
namespace	dftefe::ksdft::KohnShamDFTInternal

Functions
double	dftefe::ksdft::KohnShamDFTInternal::computeEntropicEnergy (const std::vector< double > &partialOccupancies, const double temperature)
template<typename RealType >
RealType	dftefe::ksdft::KohnShamDFTInternal::computeResidualQuadData (const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &outValues, const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &inValues, quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &residualValues, const std::vector< RealType > &JxW, const bool computeNorm, linearAlgebra::LinAlgOpContext< memorySpaceHost > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm)
template<typename RealType >
RealType	dftefe::ksdft::KohnShamDFTInternal::normalizeDensityQuadData (quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &inValues, const size_type numElectrons, const std::vector< RealType > &JxW, linearAlgebra::LinAlgOpContext< memorySpaceHost > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm, bool computeTotalDensity, bool scaleDensity, utils::ConditionalOStream &rootCout)
template<typename ValueType , utils::MemorySpace memorySpace>
void	dftefe::ksdft::KohnShamDFTInternal::generateRandNormDistMultivec (linearAlgebra::MultiVector< ValueType, memorySpace > &multiVectorGuess)
std::set< DensityDescrAttr >	dftefe::ksdft::KohnShamDFTInternal::getDescrAttributes (const std::string &xcType)
template<typename RealType >
std::unordered_map< DensityDescrAttr, std::vector< quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > >	dftefe::ksdft::KohnShamDFTInternal::buildDescrMap (const std::map< DensityDescrAttr, quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > &descrInput)