Refactor symmetr.cpp, update some output formats in surfchem, etc. (#6052)

* update symmetry output format

* update symmetry

* update symmetry

* refactor symmetry.cpp

* update Makefile.Objects

* update cmakelists

* update symmetry files

* update outputs

* update k point

* update output of surfchem

* update documents about KPT.info

* update symmetry files

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/Makefile.Objects

@@ -461,6 +461,14 @@ OBJS_SURCHEM=surchem.o\
 
 OBJS_SYMMETRY=symm_other.o\
     symmetry_basic.o\
+    symm_analysis.o\
+    symm_check.o\
+    symm_getgroup.o\
+    symm_hermite.o\
+    symm_lattice.o\
+    symm_magnetic.o\
+    symm_pricell.o\
+    symm_rho.o\
     symmetry.o\
 
 OBJS_XC=xc_functional.o\

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();
@@ -635,9 +635,9 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
                           recip_brav_name,
                           ucell.atoms,
                           false,
-                          nullptr);
-        GlobalV::ofs_running << "(for reciprocal lattice: )" << std::endl;
-          ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "BRAVAIS TYPE", recip_brav_type);
+						  nullptr);
+		GlobalV::ofs_running << "\n For reciprocal-space lattice:" << std::endl;
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "BRAVAIS TYPE", recip_brav_type);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "BRAVAIS LATTICE NAME", recip_brav_name);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "ibrav", recip_brav_type);
 
@@ -680,7 +680,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
                               ucell.atoms,
                               false,
                               nullptr);
-            GlobalV::ofs_running << "(for k-lattice: )" << std::endl;
+            GlobalV::ofs_running << "\n For k vectors:" << std::endl;
             ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "BRAVAIS TYPE", k_brav_type);
             ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "BRAVAIS LATTICE NAME", k_brav_name);
             ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "ibrav", k_brav_type);
@@ -989,7 +989,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nkstot_ibz", nkstot_ibz);
 
     table.clear();
-    table += "K-POINTS REDUCTION ACCORDING TO SYMMETRY\n";
+    table += "\n K-POINTS REDUCTION ACCORDING TO SYMMETRY:\n";
     table += FmtCore::format("%8s%12s%12s%12s%8s%8s\n", "IBZ", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT", "ibz2bz");
     for (int ik = 0; ik < nkstot_ibz; ik++)
     {
@@ -1094,7 +1094,7 @@ void K_Vectors::set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Ma
         kd_done = true;
     }
     std::string table;
-    table += "K-POINTS DIRECT COORDINATES\n";
+    table += " K-POINTS DIRECT COORDINATES\n";
     table += FmtCore::format("%8s%12s%12s%12s%8s\n", "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT");
     for (int i = 0; i < nkstot; i++)
     {
@@ -1331,7 +1331,7 @@ void K_Vectors::print_klists(std::ofstream& ofs)
         ModuleBase::WARNING_QUIT("print_klists", "nkstot < nks");
     }
     std::string table;
-    table += "K-POINTS CARTESIAN COORDINATES\n";
+    table += " K-POINTS CARTESIAN COORDINATES\n";
     table += FmtCore::format("%8s%12s%12s%12s%8s\n", "KPOINTS", "CARTESIAN_X", "CARTESIAN_Y", "CARTESIAN_Z", "WEIGHT");
     for (int i = 0; i < nks; i++)
     {
@@ -1345,7 +1345,7 @@ void K_Vectors::print_klists(std::ofstream& ofs)
     GlobalV::ofs_running << "\n" << table << std::endl;
 
     table.clear();
-    table += "K-POINTS DIRECT COORDINATES\n";
+    table += " K-POINTS DIRECT COORDINATES\n";
     table += FmtCore::format("%8s%12s%12s%12s%8s\n", "KPOINTS", "DIRECT_X", "DIRECT_Y", "DIRECT_Z", "WEIGHT");
     for (int i = 0; i < nks; i++)
     {

source/module_cell/module_symmetry/CMakeLists.txt

@@ -3,6 +3,14 @@ add_library(
     OBJECT
     symm_other.cpp
     symmetry_basic.cpp
+    symm_analysis.cpp
+    symm_check.cpp
+    symm_getgroup.cpp
+    symm_hermite.cpp
+    symm_lattice.cpp
+    symm_magnetic.cpp
+    symm_pricell.cpp
+    symm_rho.cpp
     symmetry.cpp
 )