ExcDensityGGAClass.h

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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2025  The Regents of the University of Michigan and DFT-FE
// authors.
//
// This file is part of the DFT-FE code.
//
// The DFT-FE code is free software; you can use it, redistribute
// it, and/or modify it under the terms of the GNU Lesser General
// Public License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
// The full text of the license can be found in the file LICENSE at
// the top level of the DFT-FE distribution.
//
// ---------------------------------------------------------------------
//
#ifndef DFTEFE_EXCDENSITYGGACLASS_H
#define DFTEFE_EXCDENSITYGGACLASS_H
 
#include <xc.h>
#include <ksdft/ExcSSDFunctionalBaseClass.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <dftefe::utils::MemorySpace memorySpace>
    class ExcDensityGGAClass : public ExcSSDFunctionalBaseClass<memorySpace>
    {
    public:
      ExcDensityGGAClass(std::shared_ptr<xc_func_type> &funcXPtr,
                         std::shared_ptr<xc_func_type> &funcCPtr,
                         std::string                    XCType);
 
      ~ExcDensityGGAClass();
 
      void
      checkInputOutputDataAttributesConsistency(
        const std::vector<xcRemainderOutputDataAttributes>
          &outputDataAttributes) const override;
 
    private:
      void
      computeRhoTauDependentXCData(
        const std::unordered_map<dftefe::ksdft::DensityDescrAttr,
                                 std::vector<dftefe::utils::MemoryStorage<
                                   double,
                                   dftefe::utils::MemorySpace::HOST>>>
          &densityAttrVals,
        const std::unordered_map<dftefe::ksdft::WfcDescrAttr,
                                 std::vector<dftefe::utils::MemoryStorage<
                                   double,
                                   dftefe::utils::MemorySpace::HOST>>>
          &wfcAttrVals,
        std::unordered_map<
          xcRemainderOutputDataAttributes,
          dftefe::utils::MemoryStorage<double,
                                       dftefe::utils::MemorySpace::HOST>>
          &xDataOut,
        std::unordered_map<
          xcRemainderOutputDataAttributes,
          dftefe::utils::MemoryStorage<double,
                                       dftefe::utils::MemorySpace::HOST>>
          &cDataout) const override;
 
      std::shared_ptr<xc_func_type> d_funcXPtr;
      std::shared_ptr<xc_func_type> d_funcCPtr;
      std::string                   d_XCType;
    };
 
  } // namespace ksdft
} // namespace dftefe
#endif // DFTEFE_EXCDENSITYGGACLASS_H