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OrthonormalizationFunctions.h
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1/******************************************************************************
2 * Copyright (c) 2021. *
3 * The Regents of the University of Michigan and DFT-EFE developers. *
4 * *
5 * This file is part of the DFT-EFE code. *
6 * *
7 * DFT-EFE is free software: you can redistribute it and/or modify *
8 * it under the terms of the Lesser GNU General Public License as *
9 * published by the Free Software Foundation, either version 3 of *
10 * the License, or (at your option) any later version. *
11 * *
12 * DFT-EFE is distributed in the hope that it will be useful, but *
13 * WITHOUT ANY WARRANTY; without even the implied warranty *
14 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. *
15 * See the Lesser GNU General Public License for more details. *
16 * *
17 * You should have received a copy of the GNU Lesser General Public *
18 * License at the top level of DFT-EFE distribution. If not, see *
19 * <https://www.gnu.org/licenses/>. *
20 ******************************************************************************/
21
22/*
23 * @author Avirup Sircar
24 */
25
26#ifndef dftefeOrthonormalizationFunctions_h
27#define dftefeOrthonormalizationFunctions_h
28
29#include <utils/TypeConfig.h>
31#include <string>
39
40namespace dftefe
41{
42 namespace linearAlgebra
43 {
44 template <typename ValueTypeOperator,
45 typename ValueTypeOperand,
46 utils::MemorySpace memorySpace>
48 {
49 public:
50 using ValueType =
53 using OpContext =
55
57 const size_type eigenVectorBatchSize,
58 const ElpaScalapackManager &elpaScala,
59 std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace>>
60 mpiPatternP2P,
61 std::shared_ptr<LinAlgOpContext<memorySpace>> linAlgOpContext,
62 const bool useScalpack = true);
63
69
74 const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
75 ValueTypeOperand,
76 memorySpace>());
80 size_type maxPass,
81 RealType shiftTolerance,
82 RealType identityTolerance,
84 const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
85 ValueTypeOperand,
86 memorySpace>());
87
91 size_type maxPass,
92 RealType shiftTolerance,
93 RealType identityTolerance,
95 const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
96 ValueTypeOperand,
97 memorySpace>());
98
102 MultiVector<ValueType, memorySpace> & orthogonalizedX,
103 const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
104 ValueTypeOperand,
105 memorySpace>());
106
107 private:
108 void
111 const OpContext & Op,
112 const bool &useBatched = true);
113
114 void
116 const std::shared_ptr<const ProcessGrid> & processGrid,
117 ScaLAPACKMatrix<ValueType> &overlapMatPar,
118 const OpContext & Op);
119
120 std::shared_ptr<MultiVector<ValueType, memorySpace>> d_XinBatchSmall,
122
124
126 const bool d_useELPA;
127 const bool d_useScalapack;
128
129 }; // end of class OrthonormalizationFunctions
130 } // end of namespace linearAlgebra
131} // end of namespace dftefe
133#endif
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