OrthonormalizationFunctions.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeOrthonormalizationFunctions_h
#define dftefeOrthonormalizationFunctions_h
 
#include <utils/TypeConfig.h>
#include <linearAlgebra/LinearAlgebraTypes.h>
#include <string>
#include <utils/MemorySpaceType.h>
#include <linearAlgebra/Vector.h>
#include <linearAlgebra/MultiVector.h>
#include <linearAlgebra/BlasLapackTypedef.h>
#include <linearAlgebra/OperatorContext.h>
#include <linearAlgebra/IdentityOperatorContext.h>
 
namespace dftefe
{
  namespace linearAlgebra
  {
    template <typename ValueTypeOperator,
              typename ValueTypeOperand,
              utils::MemorySpace memorySpace>
    class OrthonormalizationFunctions
    {
    public:
      using ValueType =
        blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperand>;
      using RealType = blasLapack::real_type<ValueType>;
      using OpContext =
        OperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>;
 
      ~OrthonormalizationFunctions() = default;
 
      static OrthonormalizationError
      CholeskyGramSchmidt(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        MultiVector<ValueType, memorySpace> &       orthogonalizedX,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
      static OrthonormalizationError
      MultipassLowdin(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        size_type                                   maxPass,
        RealType                                    shiftTolerance,
        RealType                                    identityTolerance,
        MultiVector<ValueType, memorySpace> &       orthogonalizedX,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
      static OrthonormalizationError
      ModifiedGramSchmidt(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        MultiVector<ValueType, memorySpace> &       orthogonalizedX,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
    }; // end of class OrthonormalizationFunctions
  }    // end of namespace linearAlgebra
} // end of namespace dftefe
#include <linearAlgebra/OrthonormalizationFunctions.t.cpp>
#endif