excTauMGGAClass.h

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#ifndef DFTFE_excTauMGGAClass_H
#define DFTFE_excTauMGGAClass_H
 
#include <xc.h>
#include <ExcSSDFunctionalBaseClass.h>
 
namespace dftfe
{
  template <dftfe::utils::MemorySpace memorySpace>
  class excTauMGGAClass : public ExcSSDFunctionalBaseClass<memorySpace>
  {
  public:
    excTauMGGAClass(std::shared_ptr<xc_func_type> &funcXPtr,
                    std::shared_ptr<xc_func_type> &funcCPtr,
                    const bool                     useLibXC,
                    std::string                    XCType);
 
    excTauMGGAClass(std::shared_ptr<xc_func_type> &funcXPtr,
                    std::shared_ptr<xc_func_type> &funcCPtr,
                    std::string                    modelXCInputFile,
                    const bool                     useLibXC,
                    std::string                    XCType);
 
    ~excTauMGGAClass();
 
    void
    computeRhoTauDependentXCData(
      AuxDensityMatrix<memorySpace>             &auxDensityMatrix,
      const std::pair<dftfe::uInt, dftfe::uInt> &quadIndexRange,
      std::unordered_map<
        xcRemainderOutputDataAttributes,
        dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
        &xDataOut,
      std::unordered_map<
        xcRemainderOutputDataAttributes,
        dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
        &cDataout) const override;
 
    void
    checkInputOutputDataAttributesConsistency(
      const std::vector<xcRemainderOutputDataAttributes> &outputDataAttributes)
      const override;
 
    void
    applyWaveFunctionDependentFuncDerWrtPsi(
      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
                                                                        &src,
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
      const dftfe::uInt inputVecSize,
      const dftfe::uInt kPointIndex,
      const dftfe::uInt spinIndex) override;
 
    /*
     * @brief The apply function that will be called in HXCheby() with single precision.
     * The distribute() and updateGhostValues() for src
     * has to be called before this function.
     * Similarly for dst, accumulateLocallyOwned() should be called in HX()
     * after this function is called. param[in] src The input vector param[out]
     * dst The output vector param[in] inputVecSize The size of the input vector
     * param[in] kPointIndex the k point for which the HX() is called
     * param[in] spinIndex the spin index for which the HX() is called
     */
    void
    applyWaveFunctionDependentFuncDerWrtPsi(
      const dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32,
                                              memorySpace> &src,
      dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
                       &dst,
      const dftfe::uInt inputVecSize,
      const dftfe::uInt kPointIndex,
      const dftfe::uInt spinIndex) override;
 
 
    void
    updateWaveFunctionDependentFuncDerWrtPsi(
      const std::shared_ptr<AuxDensityMatrix<memorySpace>> &auxDensityMatrixPtr,
      const std::vector<double> &kPointWeights) override;
 
    void
    computeWaveFunctionDependentExcEnergy(
      const std::shared_ptr<AuxDensityMatrix<memorySpace>> &auxDensityMatrix,
      const std::vector<double> &kPointWeights) override;
 
    double
    getWaveFunctionDependentExcEnergy() override;
 
    double
    getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override;
 
    void
    reinitKPointDependentVariables(dftfe::uInt kPointIndex) override;
 
  private:
    std::shared_ptr<xc_func_type> d_funcXPtr;
    std::shared_ptr<xc_func_type> d_funcCPtr;
    // Flag to indicate whether to use libxc or not
    bool        d_useLibxc;
    std::string d_XCType;
    bool        d_tauNeededX;
    bool        d_tauNeededC;
    // These extra flags are required for internal evaluation of exc related
    // values. These checks are for enforcing Fermi Hole curvature.
    bool d_enforceFHCX;
    bool d_enforceFHCC;
  };
 
} // namespace dftfe
 
 
#endif