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33 changes: 12 additions & 21 deletions source/module_hamilt_lcao/module_gint/gint_gamma.h
Original file line number Diff line number Diff line change
Expand Up @@ -23,37 +23,28 @@ class Gint_Gamma : public Gint
{
public:

// Gint_Gamma();
// ~Gint_Gamma();

/// @brief move operator for the next ESolver to directly use its infomation
/// @param rhs
/// @return *this
//! @brief move operator for the next ESolver to directly use its infomation
//! @param rhs
//! @return *this
Gint_Gamma& operator=(Gint_Gamma&& rhs);

//------------------------------------------------------
// in gint_gamma_vl.cpp
//------------------------------------------------------
// there is an additional step in calculating vlocal for gamma point
// namely the redistribution of Hamiltonian from grid to 2D block format
// hence we have an additional layer outside the unified interface
//! in gint_gamma_vl.cpp
//! there is an additional step in calculating vlocal for gamma point
//! namely the redistribution of Hamiltonian from grid to 2D block format
//! hence we have an additional layer outside the unified interface
void cal_vlocal(Gint_inout* inout, const bool new_e_iteration);

//------------------------------------------------------
// in gint_gamma_env.cpp
//------------------------------------------------------
// calcualte the envelope function
//! in gint_gamma_env.cpp
//! calcualte the electronic wave functions via grid integral
void cal_env(const double* wfc, double* rho,UnitCell &ucell);

//------------------------------------------------------
// in veff_lcao.cpp
//------------------------------------------------------
/// transfer this->hRGint to Veff::hR
//! transfer this->hRGint to Veff::hR
void transfer_pvpR(hamilt::HContainer<double>* hR,const UnitCell* ucell);

private:

double*** DM = nullptr; //pointer to LOC.DM
//! pointer to density matrix
double*** DM = nullptr;

};

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