try to remove spin_now (#5689)

deepmodeling · Dec 6, 2024 · d3cb289 · d3cb289
1 parent 3fec10a
commit d3cb289
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Showing 6 changed files with 1 addition and 46 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -660,11 +660,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
 
     if (PARAM.inp.vl_in_h)
     {
-        // update Gint_K
-        if (!PARAM.globalv.gamma_only_local)
-        {
-            this->GK.renew();
-        }
         // update real space Hamiltonian
         this->p_hamilt->refresh();
     }
@@ -961,10 +956,6 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
 #endif
 
     // 6) write Hamiltonian and Overlap matrix
-    if (!PARAM.globalv.gamma_only_local && (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta))
-    {
-        this->GK.renew(true);
-    }
     for (int ik = 0; ik < this->kv.get_nks(); ++ik)
     {
         if (PARAM.inp.out_mat_hs[0] || PARAM.inp.deepks_v_delta)

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -262,9 +262,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                                                                      orb.cutoffs(),
                                                                      &grid_d,
                                                                      PARAM.inp.nspin);
-                // reset spin index and real space Hamiltonian matrix
-                int start_spin = -1;
-                GK_in->reset_spin(start_spin);
+
             }
         }
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp
@@ -75,7 +75,6 @@ void Veff<OperatorLCAO<TK, TR>>::contributeHR()
     // pvpR = < phi0 | v(spin) | phiR> for a new spin.
     //--------------------------------------------
     // GlobalV::ofs_running << " (spin change)" << std::endl;
-    this->GK->reset_spin(this->current_spin);
 
     // if you change the place of the following code,
     // rememeber to delete the #include

diff --git a/source/module_hamilt_lcao/module_gint/gint_k.h b/source/module_hamilt_lcao/module_gint/gint_k.h
@@ -23,24 +23,6 @@ class Gint_k : public Gint {
     // pvpR and reset_spin/get_spin : auxilliary methods
     // for calculating hamiltonian
 
-    // reset the spin.
-    void reset_spin(const int& spin_now_in) { this->spin_now = spin_now_in; };
-    // get the spin.
-    int get_spin() const { return spin_now; }
-
-    // renew gint index for new iteration
-    void renew(const bool& soft = false) {
-        if (soft
-            && this->spin_now
-                   == 0) { // in this case, gint will not be recalculated
-            return;
-        } else if (this->spin_now != -1) {
-            int start_spin = -1;
-            this->reset_spin(start_spin);
-        }
-        return;
-    }
-
     // allocate the <phi_0 | V | dphi_R> matrix element.
     void allocate_pvdpR();
     // destroy the temporary <phi_0 | V | dphi_R> matrix element.
@@ -102,9 +84,6 @@ class Gint_k : public Gint {
     //----------------------------
     // key variable
     //----------------------------
-
-    // used only in vlocal.
-    int spin_now = -1;
 };
 
 #endif
diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp
@@ -247,8 +247,6 @@ void Veff_rdmft<TK, TR>::contributeHR()
     ModuleBase::TITLE("Veff", "contributeHR");
     ModuleBase::timer::tick("Veff", "contributeHR");
 
-    this->GK->reset_spin(this->current_spin);
-
     double* vr_eff_rdmft = nullptr;
 
     // calculate v_hartree(r) or v_local(r) or v_xc(r)

diff --git a/source/module_rdmft/update_state_rdmft.cpp b/source/module_rdmft/update_state_rdmft.cpp
@@ -159,16 +159,6 @@ void RDMFT<TK, TR>::update_charge()
         srho.begin(is, *(this->charge), rho_basis, GlobalC::ucell.symm);
     }
 
-    // what this? it seems that it needs to be updated at each iteration
-    if (PARAM.inp.vl_in_h)
-    {
-        // update Gint_K
-        if (!PARAM.globalv.gamma_only_local)
-        {
-            this->GK->renew();
-        }
-    }
-
 }