From ae3163d069bc1fc9176bbaee34621d44da1729b3 Mon Sep 17 00:00:00 2001 From: Mohan Chen Date: Thu, 21 Nov 2024 11:40:42 +0800 Subject: [PATCH] Update gint_gamma.h --- .../module_gint/gint_gamma.h | 33 +++++++------------ 1 file changed, 12 insertions(+), 21 deletions(-) diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma.h b/source/module_hamilt_lcao/module_gint/gint_gamma.h index ddbe580e73..d27c20c53c 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma.h +++ b/source/module_hamilt_lcao/module_gint/gint_gamma.h @@ -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* hR,const UnitCell* ucell); private: - double*** DM = nullptr; //pointer to LOC.DM + //! pointer to density matrix + double*** DM = nullptr; };