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

@@ -2038,11 +2038,7 @@
 
 - **Type**: Boolean \[Integer\](optional)
 - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)*
-<<<<<<< HEAD
-- **Description**: Generate files containing the kinetic energy matrix. The optional second parameter controls text output precision. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag.
-=======
-- **Description**: Generate files containing the kinetic energy matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controlled by out_freq_ion and out_app_flag.
->>>>>>> b1aa9e54a (small fixes)
+- **Description**: Generate files containing the kinetic energy matrix. The optional second parameter controls text output precision. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controlled by out_freq_ion and out_app_flag.
 
   > Note: In the 3.10-LTS version, the file name is data-TR-sparse_SPIN0.csr.
 - **Default**: False 8
@@ -2125,11 +2121,7 @@
 
 - **Type**: Boolean \[Integer\](optional)
 - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)*
-<<<<<<< HEAD
-- **Description**: Whether to print files containing the derivatives of the overlap matrix. The optional second parameter controls text output precision. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s.
-=======
-- **Description**: Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controlled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s.
->>>>>>> b1aa9e54a (small fixes)
+- **Description**: Whether to print files containing the derivatives of the overlap matrix. The optional second parameter controls text output precision. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controlled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s.
 
   > Note: In the 3.10-LTS version, the file name is data-dSRx-sparse_SPIN0.csr and so on.
 - **Default**: False 8

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