Revert reference change by adding option dm_no_renormalize to init_chg

This reverts commit ed14d9f.

Author: maki49

docs/advanced/input_files/input-main.md

@@ -703,6 +703,7 @@
   - file: the density will be read in from a binary file charge-density.dat first. If it does not exist, the charge density will be read in from cube files.
   - wfc: the density will be calculated by wavefunctions and occupations.
   - dm: the density will be calculated by real space density matrix(DMR) of LCAO base.
+  - dm_no_renormalize: same as dm, but the charge density is not renormalized to the number of electrons.
   - hr: the real space Hamiltonian matrix(HR) will be read in from file hrs1_nao.csr in directory read_file_dir.
   - auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density.
 - **Default**: atomic

source/source_esolver/esolver_ks_lcao.cpp

@@ -180,7 +180,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     if(istep == 0)//if the first scf step, readin DMR from file,
     {
         //calculate or readin the density matrix DMR
-        if(PARAM.inp.init_chg == "dm")
+        if(PARAM.inp.init_chg == "dm" || PARAM.inp.init_chg == "dm_no_renormalize")
         {
             //! 13.1.1) init charge density from density matrix file
             LCAO_domain::init_chg_dm<TK>(PARAM.globalv.global_readin_dir, PARAM.inp.nspin,

source/source_estate/init_scf.cpp

@@ -17,7 +17,7 @@ void init_scf(const UnitCell& ucell,
     pelec->charge->set_rho_core(ucell, strucfac, numeric);
 
     //! renormalize the charge density
-    if(PARAM.inp.init_chg != "dm")
+    if(PARAM.inp.init_chg != "dm_no_renormalize")
     {
         pelec->charge->renormalize_rho();
     }

source/source_io/module_parameter/read_input_item_system.cpp

@@ -468,6 +468,7 @@ Available options are:
 * file: the density will be read in from a binary file charge-density.dat first. If it does not exist, the charge density will be read in from cube files.
 * wfc: the density will be calculated by wavefunctions and occupations.
 * dm: the density will be calculated by real space density matrix(DMR) of LCAO base.
+* dm_no_renormalize: same as dm, but the charge density is not renormalized to the number of electrons.
 * hr: the real space Hamiltonian matrix(HR) will be read in from file hrs1_nao.csr in directory read_file_dir.
 * auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density.)";
         item.default_value = "atomic";
@@ -482,6 +483,7 @@ Available options are:
                 // dm and hr are valid options for nscf calculation (e.g., band structure, wannier90)
                 if (para.input.init_chg != "file" && 
                     para.input.init_chg != "dm" && 
+                    para.input.init_chg != "dm_no_renormalize" &&
                     para.input.init_chg != "hr")
                 {
                     ModuleBase::GlobalFunc::AUTO_SET("init_chg", para.input.init_chg);
@@ -490,7 +492,7 @@ Available options are:
             }
         };
         item.check_value = [](const Input_Item& item, const Parameter& para) {
-            const std::vector<std::string> init_chgs = {"atomic", "file", "wfc", "auto", "dm", "hr"};
+            const std::vector<std::string> init_chgs = {"atomic", "file", "wfc", "auto", "dm", "dm_no_renormalize", "hr"};
             if (std::find(init_chgs.begin(), init_chgs.end(), para.input.init_chg) == init_chgs.end())
             {
                 const std::string warningstr = nofound_str(init_chgs, "init_chg");

source/source_lcao/module_operator_lcao/op_exx_lcao.hpp

@@ -170,7 +170,7 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
             return true;
         };
 
-        if (PARAM.inp.init_chg == "dm")
+        if (PARAM.inp.init_chg == "dm" || PARAM.inp.init_chg == "dm_no_renormalize")
         {
             // 1. cal Cs, Vs
             if (GlobalC::exx_info.info_ri.real_number)

source/source_lcao/setup_exx.cpp

@@ -63,7 +63,7 @@ void Exx_NAO<TK>::before_runner(
             }
         }
     }
-    else if (inp.calculation == "nscf" && inp.init_chg == "dm")
+    else if (inp.calculation == "nscf" && (inp.init_chg == "dm" || inp.init_chg == "dm_no_renormalize"))
     {
         // init exx integration tables for Cs/Vs, but not use symmetry for nscf
         if (GlobalC::exx_info.info_global.cal_exx)

tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref

@@ -1,5 +1,5 @@
-etotref -5069.1660719143756069
-etotperatomref -2534.5830359572
-totalforceref 89.291628
-totalstressref 2011.565086
+etotref -5069.1660720303607377
+etotperatomref -2534.5830360152
+totalforceref 89.291634
+totalstressref 2011.565088
 totaltimeref 0.33