fix output (deepmodeling#7317)

* change a long name 'transfer_dm_2d_to_gint' to 'transfer_dm2d'

* print out the 'real' number of k points to screen

* convert output START CHARGE to upper case

* update memory warning information

* update outputs

* fix

* fix

* fix memory

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

source/source_base/memory.cpp

@@ -13,6 +13,9 @@ namespace ModuleBase
 // 1024 Byte = 1 KB
 // 1024 KB   = 1 MB
 // 1024 MB   = 1 GB
+
+const double memory_warning_threshold_mb = 20.0;
+
 double Memory::total = 0.0;
 int Memory::complex_matrix_memory = 2*sizeof(double); // 16 byte
 int Memory::double_memory = sizeof(double); // 8 byte
@@ -149,9 +152,9 @@ double Memory::record
 
 	consume[find] = Memory::calculate_mem(n_in,type);
 
-	if(consume[find] > 5)
+	if(consume[find] > memory_warning_threshold_mb)
 	{
-		print(find);
+		print(name[find], consume[find]);
 	}
 	return consume[find];
 }
@@ -211,9 +214,9 @@ void Memory::record
 		{
 			Memory::total += size_mb - consume[find];
 			consume[find] = size_mb;
-			if(consume[find] > 5)
+			if(consume[find] > memory_warning_threshold_mb)
 			{
-				print(find);
+				print(name[find], consume[find]);
 			}
 		}
 	}
@@ -268,9 +271,9 @@ double Memory::record_gpu
 
 	consume_gpu[find] = Memory::calculate_mem(n_in,type);
 
-	if(consume_gpu[find] > 5)
+	if(consume_gpu[find] > memory_warning_threshold_mb)
 	{
-		print(find);
+		print(name_gpu[find], consume_gpu[find]);
 	}
 	return consume_gpu[find];
 }
@@ -330,9 +333,9 @@ void Memory::record_gpu
 		{
 			Memory::total_gpu += size_mb - consume_gpu[find];
 			consume_gpu[find] = size_mb;
-			if(consume_gpu[find] > 5)
+			if(consume_gpu[find] > memory_warning_threshold_mb)
 			{
-				print(find);
+				print(name_gpu[find], consume_gpu[find]);
 			}
 		}
 	}
@@ -341,10 +344,10 @@ void Memory::record_gpu
 
 #endif
 
-void Memory::print(const int find)
+void Memory::print(const std::string& mem_name, double size_mb)
 {
-	GlobalV::ofs_running <<"\n Warning_Memory_Consuming allocated: "
-	<<" "<<name[find]<<" "<<consume[find]<<" MB" << std::endl;
+	GlobalV::ofs_running <<"\n *** Memory Allocation Warning *** "
+	<<" "<< mem_name <<" "<< size_mb <<" MB" << std::endl;
 	return;
 }
 

source/source_base/memory.h

@@ -96,7 +96,7 @@ class Memory
      */
     static void print_all(std::ofstream &ofs);
 
-    static void print(const int find_in);
+    static void print(const std::string& name, double size_mb);
 
     /**
      * @brief Calculate memory requirements for various

source/source_cell/cal_atoms_info.h

@@ -2,6 +2,7 @@
 #define CAL_ATOMS_INFO_H
 #include "source_io/module_parameter/parameter.h"
 #include "source_estate/cal_nelec_nband.h"
+#include "source_base/global_function.h"
 class CalAtomsInfo
 {
   public:
@@ -27,7 +28,8 @@ class CalAtomsInfo
                     para.input.nupdown  += atoms[it].mag[ia];
                 }
             }
-            GlobalV::ofs_running << " The readin total magnetization is " << para.inp.nupdown  << std::endl;
+            GlobalV::ofs_running << std::endl;
+            ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "The readin total magnetization", para.inp.nupdown);
         }
 
 

source/source_cell/setup_nonlocal.cpp

@@ -161,7 +161,7 @@ void InfoNonlocal::Set_NonLocal(const int& it,
 
     delete[] tmpBeta_lm;
 
-    log << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS" << std::endl;
+    log << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS FOR ELEMENT " << atom->label << std::endl;
     return;
 }
 

source/source_estate/module_charge/charge_init.cpp

@@ -1,4 +1,5 @@
 #include <vector>
+#include <algorithm>
 
 #include "charge.h"
 #include "source_base/global_function.h"
@@ -32,7 +33,9 @@ void Charge::init_rho(const UnitCell& ucell,
     const int nspin = PARAM.inp.nspin;
     assert(nspin>0);
 
-    std::cout << " START CHARGE         : " << PARAM.inp.init_chg << std::endl;
+    std::string init_chg_upper = PARAM.inp.init_chg;
+    std::transform(init_chg_upper.begin(), init_chg_upper.end(), init_chg_upper.begin(), ::toupper);
+    std::cout << " START CHARGE         : " << init_chg_upper << std::endl;
 
     // we need to set the omega for the charge density
     set_omega(&ucell.omega);

source/source_estate/read_pseudo.cpp

@@ -293,6 +293,7 @@ void read_cell_pseudopots(const std::string& pp_dir, std::ofstream& log, UnitCel
         {
 		    upf.complete_default(ucell.atoms[i].ncpp);
 
+            log << std::endl;
             ModuleBase::GlobalFunc::OUT(log, "Pseudopotential file", ucell.pseudo_fn[i]);
             ModuleBase::GlobalFunc::OUT(log, "Pseudopotential type", ucell.atoms[i].ncpp.pp_type);
             ModuleBase::GlobalFunc::OUT(log, "Exchange-correlation functional", ucell.atoms[i].ncpp.xc_func);

source/source_io/module_output/print_info.cpp

@@ -96,7 +96,9 @@ void print_parameters(
         }
         else
         {
-            std::cout << std::setw(16) << kv.get_nkstot();
+            const int nkstot = kv.get_nkstot();
+            const int nkpoints_real = (inp.nspin == 2) ? (nkstot / 2) : nkstot;
+            std::cout << std::setw(16) << nkpoints_real;
         }
 
         std::cout << std::setw(12) << GlobalV::NPROC