Delete code related to parameter chg_extrap=dm since it is not used a…

…ny more (deepmodeling#4285)
mohanchen · Jun 1, 2024 · 1f10f3a · 1f10f3a
1 parent 37a1d4b
commit 1f10f3a
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Showing 3 changed files with 1 addition and 86 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -110,7 +110,7 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
         {
             nsk = GlobalV::NSPIN;
             ncol = this->LOWF.ParaV->ncol_bands;
-            if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" || GlobalV::KS_SOLVER=="pexsi"
+            if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "lapack_gvx" || GlobalV::KS_SOLVER == "pexsi"
                 || GlobalV::KS_SOLVER == "cusolver")
             {
                 ncol = this->LOWF.ParaV->ncol;
@@ -158,76 +158,6 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
     // init density kernel and wave functions.
     this->LOC.allocate_dm_wfc(this->GridT, this->pelec, this->LOWF, this->psi, this->kv, istep);
 
-    //======================================
-    // do the charge extrapolation before the density matrix is regenerated.
-    // mohan add 2011-04-08
-    // because once atoms are moving out of this processor,
-    // the density matrix will not std::map the new atomic configuration,
-    //======================================
-    // THIS IS A BUG, BECAUSE THE INDEX GlobalC::GridT.trace_lo
-    // HAS BEEN REGENERATED, SO WE NEED TO
-    // REALLOCATE DENSITY MATRIX FIRST, THEN READ IN DENSITY MATRIX,
-    // AND USE DENSITY MATRIX TO DO RHO GlobalV::CALCULATION.-- mohan 2013-03-31
-    //======================================
-    if (GlobalV::chg_extrap == "dm" && istep > 1) // xiaohui modify 2015-02-01
-    {
-        for (int is = 0; is < GlobalV::NSPIN; is++)
-        {
-            ModuleBase::GlobalFunc::ZEROS(this->pelec->charge->rho[is], this->pw_rho->nrxx);
-            std::stringstream ssd;
-            ssd << GlobalV::global_out_dir << "SPIN" << is + 1 << "_DM";
-            // reading density matrix,
-            double& ef_tmp = this->pelec->eferm.get_ef(is);
-            ModuleIO::read_dm(
-#ifdef __MPI
-                this->GridT.nnrg,
-                this->GridT.trace_lo,
-#endif
-                GlobalV::GAMMA_ONLY_LOCAL,
-                GlobalV::NLOCAL,
-                GlobalV::NSPIN,
-                is,
-                ssd.str(),
-                this->LOC.DM,
-                this->LOC.DM_R,
-                ef_tmp,
-                &(GlobalC::ucell));
-        }
-
-        // calculate the charge density
-        if (GlobalV::GAMMA_ONLY_LOCAL)
-        {
-            Gint_inout inout(this->LOC.DM, this->pelec->charge->rho, Gint_Tools::job_type::rho);
-            this->GG.cal_gint(&inout);
-            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
-            {
-                for (int is = 0; is < GlobalV::NSPIN; is++)
-                {
-                    ModuleBase::GlobalFunc::ZEROS(this->pelec->charge->kin_r[0], this->pw_rho->nrxx);
-                }
-                Gint_inout inout1(this->LOC.DM, this->pelec->charge->kin_r, Gint_Tools::job_type::tau);
-                this->GG.cal_gint(&inout1);
-            }
-        }
-        else
-        {
-            Gint_inout inout(this->LOC.DM_R, this->pelec->charge->rho, Gint_Tools::job_type::rho);
-            this->GK.cal_gint(&inout);
-            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
-            {
-                for (int is = 0; is < GlobalV::NSPIN; is++)
-                {
-                    ModuleBase::GlobalFunc::ZEROS(this->pelec->charge->kin_r[0], this->pw_rho->nrxx);
-                }
-                Gint_inout inout1(this->LOC.DM_R, this->pelec->charge->kin_r, Gint_Tools::job_type::tau);
-                this->GK.cal_gint(&inout1);
-            }
-        }
-
-        // renormalize the charge density
-        this->pelec->charge->renormalize_rho();
-    }
-
 #ifdef __DEEPKS
     // for each ionic step, the overlap <psi|alpha> must be rebuilt
     // since it depends on ionic positions

diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -4108,13 +4108,6 @@ void Input::Check(void)
         }
     }
 
-    if (chg_extrap == "dm" && basis_type == "pw") // xiaohui add 2013-09-01, xiaohui modify 2015-02-01
-    {
-        ModuleBase::WARNING_QUIT(
-            "Input",
-            "wrong 'chg_extrap=dm' is only available for local orbitals."); // xiaohui modify 2015-02-01
-    }
-
     if ((init_wfc != "atomic") && (init_wfc != "random") && (init_wfc != "atomic+random") && (init_wfc != "nao")
         && (init_wfc != "nao+random") && (init_wfc != "file"))
     {

diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp
@@ -1202,14 +1202,6 @@ TEST_F(InputTest, Check)
 	INPUT.gamma_only_local = 0;
 	INPUT.out_dm1 = 0;
 	//
-	INPUT.basis_type = "pw";
-	INPUT.chg_extrap = "dm";
-	testing::internal::CaptureStdout();
-	EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), "");
-	output = testing::internal::GetCapturedStdout();
-	EXPECT_THAT(output,testing::HasSubstr("wrong 'chg_extrap=dm' is only available for local orbitals."));
-	INPUT.chg_extrap = "atomic";
-	//
 	INPUT.nbands = 100001;
 	testing::internal::CaptureStdout();
 	EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), "");