26#ifndef dftefeOrthonormalizationFunctions_h
27#define dftefeOrthonormalizationFunctions_h
42 namespace linearAlgebra
44 template <
typename ValueTypeOperator,
45 typename ValueTypeOperand,
62 const bool useScalpack =
true);
112 const bool &useBatched =
true);
116 const std::shared_ptr<const ProcessGrid> & processGrid,
Manager class for ELPA and ScaLAPACK.
Definition: ElpaScalapackManager.h:43
Abstract class to encapsulate the action of a discrete operator on vectors, matrices,...
Definition: IdentityOperatorContext.h:53
Definition: LinAlgOpContext.h:38
An class template to encapsulate a MultiVector. A MultiVector is a collection of vectors belonging t...
Definition: MultiVector.h:134
Abstract class to encapsulate the action of a discrete operator on vectors, matrices,...
Definition: OperatorContext.h:51
Definition: OrthonormalizationFunctions.h:48
std::shared_ptr< MultiVector< ValueType, memorySpace > > d_XoutBatchSmall
Definition: OrthonormalizationFunctions.h:121
blasLapack::real_type< ValueType > RealType
Definition: OrthonormalizationFunctions.h:52
blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperand > ValueType
Definition: OrthonormalizationFunctions.h:51
std::shared_ptr< MultiVector< ValueType, memorySpace > > d_XoutBatch
Definition: OrthonormalizationFunctions.h:121
size_type d_batchSizeSmall
Definition: OrthonormalizationFunctions.h:123
OrthonormalizationError ModifiedGramSchmidt(MultiVector< ValueTypeOperand, memorySpace > &X, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
Definition: OrthonormalizationFunctions.t.cpp:1081
std::shared_ptr< MultiVector< ValueType, memorySpace > > d_XinBatchSmall
Definition: OrthonormalizationFunctions.h:120
const ElpaScalapackManager * d_elpaScala
Definition: OrthonormalizationFunctions.h:125
std::shared_ptr< MultiVector< ValueType, memorySpace > > d_XinBatch
Definition: OrthonormalizationFunctions.h:121
OrthonormalizationError MultipassCGS(MultiVector< ValueTypeOperand, memorySpace > &X, size_type maxPass, RealType shiftTolerance, RealType identityTolerance, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
Definition: OrthonormalizationFunctions.t.cpp:440
~OrthonormalizationFunctions()=default
Default Destructor.
const bool d_useELPA
Definition: OrthonormalizationFunctions.h:126
OrthonormalizationError CholeskyGramSchmidt(MultiVector< ValueTypeOperand, memorySpace > &X, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
Definition: OrthonormalizationFunctions.t.cpp:153
const bool d_useScalapack
Definition: OrthonormalizationFunctions.h:127
OrthonormalizationError MultipassLowdin(MultiVector< ValueTypeOperand, memorySpace > &X, size_type maxPass, RealType shiftTolerance, RealType identityTolerance, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
Definition: OrthonormalizationFunctions.t.cpp:786
void computeXTransOpX(MultiVector< ValueTypeOperand, memorySpace > &X, utils::MemoryStorage< ValueType, memorySpace > &S, const OpContext &Op, const bool &useBatched=true)
Definition: OrthonormalizationFunctions.t.cpp:1178
size_type d_eigenVecBatchSize
Definition: OrthonormalizationFunctions.h:123
Scalapack wrapper adapted from dealii library and extended implementation to complex datatype.
Definition: ScalapackWrapper.h:43
Definition: MemoryStorage.h:38
A class template to store the communication pattern (i.e., which entries/nodes to receive from which ...
Definition: MPIPatternP2P.h:197
typeInternal::real_type< ValueType > real_type
Definition: BlasLapackTypedef.h:177
typeInternal::scalar_type< ValueType1, ValueType2 > scalar_type
Definition: BlasLapackTypedef.h:183
MemorySpace
Definition: MemorySpaceType.h:37
dealii includes
Definition: AtomFieldDataSpherical.cpp:31
unsigned int size_type
Definition: TypeConfig.h:8
Definition: LinearAlgebraTypes.h:154