update documents about KPT.info

Author: mohanchen

docs/quick_start/output.md

@@ -14,7 +14,7 @@ For a complete list of input parameters, please consult this [instruction](../ad
 
 `running_scf.log` contains information on nearly all function calls made during the execution of ABACUS.
 
-## *KPT*
+## *KPT.info*
 
 This file contains the information of all generated k-points, as well as the list of k-points actually used for calculations after considering symmetry.
 
@@ -39,4 +39,4 @@ ABACUS generates a `.cif` format structure file based on the input file `STRU`,
 
 ## *warning.log*
 
-The file contains all the warning messages generated during the ABACUS run.
+The file contains all the warning messages generated during the ABACUS run.

source/module_cell/klist.cpp

@@ -134,7 +134,7 @@ void K_Vectors::set(const UnitCell& ucell,
     {
         // output kpoints file
         std::stringstream skpt;
-        skpt << PARAM.globalv.global_readin_dir << "kpoints";
+        skpt << PARAM.globalv.global_out_dir << "KPT.info"; //mohan modified 20250325
         std::ofstream ofkpt(skpt.str().c_str()); // clear kpoints
         ofkpt << skpt2 << skpt1;
         ofkpt.close();

source/module_elecstate/module_charge/charge_init.cpp

@@ -40,15 +40,15 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
     bool read_kin_error = false;
     if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto")
     {
-        GlobalV::ofs_running << " try to read charge from file" << std::endl;
+        GlobalV::ofs_running << " Read electron density from file" << std::endl;
 
         // try to read charge from binary file first, which is the same as QE
         // liuyu 2023-12-05
         std::stringstream binary;
         binary << PARAM.globalv.global_readin_dir << PARAM.inp.suffix + "-CHARGE-DENSITY.restart";
         if (ModuleIO::read_rhog(binary.str(), rhopw, rhog))
         {
-            GlobalV::ofs_running << " Read in the charge density: " << binary.str() << std::endl;
+            GlobalV::ofs_running << " Read electron density from file: " << binary.str() << std::endl;
             for (int is = 0; is < PARAM.inp.nspin; ++is)
             {
                 rhopw->recip2real(rhog[is], rho[is]);
@@ -67,24 +67,24 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                     this->rho[is],
                     ucell.nat))
                 {
-                    GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
+                    GlobalV::ofs_running << " Read electron density from file: " << ssc.str() << std::endl;
                 }
                 else if (is > 0)    // nspin=2 or 4
                 {
                     if (is == 1)    // failed at the second spin
                     {
-                        std::cout << "Incomplete charge density file!" << std::endl;
+                        std::cout << "Incomplete electron density file!" << std::endl;
                         read_error = true;
                         break;
                     }
                     else if (is == 2)   // read 2 files when nspin=4
                     {
-                        GlobalV::ofs_running << " Didn't read in the charge density but would rearrange it later. "
+                        GlobalV::ofs_running << " Didn't read in the electron density but would rearrange it later. "
                             << std::endl;
                     }
                     else if (is == 3)   // read 2 files when nspin=4
                     {
-                        GlobalV::ofs_running << " rearrange charge density " << std::endl;
+                        GlobalV::ofs_running << " rearrange electron density " << std::endl;
                         for (int ir = 0; ir < this->rhopw->nrxx; ir++)
                         {
                             this->rho[3][ir] = this->rho[0][ir] - this->rho[1][ir];
@@ -229,7 +229,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                     this->rho[is],
                     ucell.nat))
                 {
-                    GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
+                    GlobalV::ofs_running << " Read in the electron density: " << ssc.str() << std::endl;
                 }
             }
         }
@@ -262,17 +262,6 @@ void Charge::set_rho_core(const UnitCell& ucell,
     ModuleBase::TITLE("Charge","set_rho_core");
     ModuleBase::timer::tick("Charge","set_rho_core");
 
-    // double eps = 1.e-10;
-    //----------------------------------------------------------
-    // LOCAL VARIABLES :
-    // counter on mesh points
-    // counter on atomic types
-    // counter on g vectors
-    //----------------------------------------------------------
-    // int ir = 0;
-    // int it = 0;
-    // int ig = 0;
-
     bool bl = false;
     for (int it = 0; it<ucell.ntype; it++)
     {
@@ -379,6 +368,7 @@ void Charge::set_rho_core_paw()
 #endif
 }
 
+
 void Charge::non_linear_core_correction
 (
     const bool &numeric,
@@ -458,4 +448,4 @@ void Charge::non_linear_core_correction
 	ModuleBase::TRY_OMP_PARALLEL(kernel);
 
     return;
-}
+}

tests/integrate/107_PW_CHG_mismatch/INPUT

@@ -1,28 +1,27 @@
 INPUT_PARAMETERS
 #Parameters (1.General)
 suffix			autotest
-calculation             scf
+calculation     scf
 
-nspin                   2
+nspin           2
 nbands			6
 symmetry		1
-pseudo_dir	        ../../PP_ORB
+pseudo_dir	    ../../PP_ORB
 
-init_chg                file
-read_file_dir           ./
+init_chg        file
+read_file_dir   ./
 
 #Parameters (2.Iteration)
 ecutwfc			40
 scf_thr			1e-9
 scf_nmax		100
 
-
 #Parameters (3.Basis)
 basis_type		pw
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma	        0.002
+smearing_method	gauss
+smearing_sigma	0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden