ElectrostaticExcFE.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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 *   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 dftefeElectrostaticExcFE_h
#define dftefeElectrostaticExcFE_h
 
#include <ksdft/ElectrostaticLocalFE.h>
#include <ksdft/ExchangeCorrelationFE.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeElectrostaticsCoeff,
              typename ValueTypeElectrostaticsBasis,
              typename ValueTypeWaveFunctionCoeff,
              typename ValueTypeWaveFunctionBasis,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class ElectrostaticExcFE
      : public Hamiltonian<
          linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis,
                                                 ValueTypeWaveFunctionBasis>,
          memorySpace>,
        public Energy<linearAlgebra::blasLapack::real_type<
          linearAlgebra::blasLapack::scalar_type<
            linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis,
                                                   ValueTypeWaveFunctionBasis>,
            linearAlgebra::blasLapack::scalar_type<
              ValueTypeElectrostaticsCoeff,
              ValueTypeWaveFunctionCoeff>>>>
    {
    public:
      using ValueTypeOperator =
        linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis,
                                               ValueTypeWaveFunctionBasis>;
      using ValueTypeOperand =
        linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsCoeff,
                                               ValueTypeWaveFunctionCoeff>;
      using ValueType =
        linearAlgebra::blasLapack::scalar_type<ValueTypeOperator,
                                               ValueTypeOperator>;
      using RealType = linearAlgebra::blasLapack::real_type<ValueType>;
 
      using Storage = utils::MemoryStorage<ValueType, memorySpace>;
 
    public:
      ElectrostaticExcFE(
        std::shared_ptr<const ElectrostaticFE<ValueTypeElectrostaticsBasis,
                                              ValueTypeElectrostaticsCoeff,
                                              ValueTypeWaveFunctionBasis,
                                              memorySpace,
                                              dim>>       electroHamiltonian,
        std::shared_ptr<const ExchangeCorrelationFE<ValueTypeWaveFunctionBasis,
                                                    ValueTypeWaveFunctionCoeff,
                                                    memorySpace,
                                                    dim>> excHamiltonian);
 
      ~ElectrostaticExcFE() = default;
 
      void
      reinit(
        std::shared_ptr<const ElectrostaticFE<ValueTypeElectrostaticsBasis,
                                              ValueTypeElectrostaticsCoeff,
                                              ValueTypeWaveFunctionBasis,
                                              memorySpace,
                                              dim>>       electroHamiltonian,
        std::shared_ptr<const ExchangeCorrelationFE<ValueTypeWaveFunctionBasis,
                                                    ValueTypeWaveFunctionCoeff,
                                                    memorySpace,
                                                    dim>> excHamiltonian);
 
      void
      getLocal(Storage &cellWiseStorage) const override;
 
      RealType
      getEnergy() const override;
 
    private:
      std::shared_ptr<const ElectrostaticFE<ValueTypeElectrostaticsBasis,
                                            ValueTypeElectrostaticsCoeff,
                                            ValueTypeWaveFunctionBasis,
                                            memorySpace,
                                            dim>>
        d_electroHamiltonian;
      std::shared_ptr<const ExchangeCorrelationFE<ValueTypeWaveFunctionBasis,
                                                  ValueTypeWaveFunctionCoeff,
                                                  memorySpace,
                                                  dim>>
        d_excHamiltonian;
 
    }; // end of class ElectrostaticExcFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/ElectrostaticExcFE.t.cpp>
#endif // dftefeElectrostaticExcFE_h