update reference data

Author: mohanchen

source/module_io/io_dmk.cpp

@@ -334,14 +334,19 @@ void ModuleIO::write_dmk(const std::vector<std::vector<T>>& dmk,
                 std::ofstream ofs(fn.c_str());
 
                 if (!ofs)
-                {
-                    ModuleBase::WARNING("ModuleIO::write_dmk", "Can't create DENSITY MATRIX File < " + fn + " >.");
-                    continue;
-                }
+				{
+					ModuleBase::WARNING("ModuleIO::write_dmk", "Can't create DENSITY MATRIX File < " + fn + " >.");
+					continue;
+				}
+				else
+				{
+//					std::cout << " Write the density matrix to file " << fn << std::endl;
+				}
 
                 // write the UnitCell information
                 dmk_write_ucell(ofs, ucell);
 
+
                 ofs << "\n " << nspin; // nspin
                 ofs << "\n " << std::fixed << std::setprecision(5) << efs[ispin]
                     << " (fermi energy)";

source/module_io/write_dmr.cpp

@@ -38,8 +38,20 @@ std::string dmr_gen_fname(const int out_type, const int ispin, const bool append
 void write_dmr_csr(std::string& fname, hamilt::HContainer<double>* dm_serial, const int istep)
 {
     // write the head: ION step number, basis number and R loop number
-    std::ofstream ofs(fname, std::ios::app);
-    ofs << "STEP: " << istep+1 << std::endl;
+
+	std::ofstream ofs;
+
+    // mohan update 2025-05-26
+	if(istep<=0)
+	{
+		ofs.open(fname);
+	}
+	else if(istep>0)
+	{
+		ofs.open(fname, std::ios::app);
+	}
+
+    ofs << "IONIC_STEP: " << istep+1 << std::endl;
     ofs << "Matrix Dimension of DM(R): " << dm_serial->get_nbasis() << std::endl;
     ofs << "Matrix number of DM(R): " << dm_serial->size_R_loop() << std::endl;
 

tests/03_NAO_multik/01_NO_KP_15f_ODM/dmrs1_nao.csr.ref

@@ -1,4 +1,4 @@
-STEP: 0
+IONIC_STEP: 1
 Matrix Dimension of DM(R): 34
 Matrix number of DM(R): 93
 -3 1 1 496