From 81f5fc7a2249ee2952cb9d1416aa51dde838526d Mon Sep 17 00:00:00 2001
From: dyzheng <zhengdy@bjaisi.com>
Date: Tue, 6 Jun 2023 12:35:44 +0800
Subject: [PATCH 1/2] Fix: optimized printing of start magnetization

---
 source/module_base/global_function.h          |  8 +---
 .../module_base/test/global_function_test.cpp |  4 +-
 source/module_cell/read_atoms.cpp             | 37 +++++++++++++++----
 3 files changed, 33 insertions(+), 16 deletions(-)

diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h
index fa77c76b26..358454cc1d 100644
--- a/source/module_base/global_function.h
+++ b/source/module_base/global_function.h
@@ -49,9 +49,7 @@ void OUT(std::ofstream &ofs,const std::string &name,const T &a)
 template <class T>
 void OUT(std::ofstream &ofs,const std::string &name,const T &x, const T&y)
 {
-	std::stringstream name2;
-	name2 << "[" << name << "]";
-    ofs<< " " << std::setw(40) <<name2.str() << " = " << x << ", " << y << std::endl;
+    ofs<< " " << std::setw(40) <<name << " = [ " << x << ", " << y <<" ]" << std::endl;
 //	ofs << " " << name << a << std::endl;
     return;
 }
@@ -59,9 +57,7 @@ void OUT(std::ofstream &ofs,const std::string &name,const T &x, const T&y)
 template <class T>
 void OUT(std::ofstream &ofs,const std::string &name,const T &x, const T &y, const T &z)
 {
-	std::stringstream name2;
-	name2 << "[" << name << "]";
-    ofs<< " " << std::setw(40) <<name2.str() << " = " << x << ", " << y << ", " << z << std::endl;
+    ofs<< " " << std::setw(40) <<name << " = [ " << x << ", " << y << ", " << z <<" ]" << std::endl;
     return;
 }
 
diff --git a/source/module_base/test/global_function_test.cpp b/source/module_base/test/global_function_test.cpp
index f79bad0ce6..385e5e1eaf 100644
--- a/source/module_base/test/global_function_test.cpp
+++ b/source/module_base/test/global_function_test.cpp
@@ -316,9 +316,9 @@ TEST_F(GlobalFunctionTest, OutV3)
     ofs.close();
     ifs.open("tmp");
     getline(ifs, output);
-    EXPECT_THAT(output, testing::HasSubstr("[grid] = 100, 125, 375"));
+    EXPECT_THAT(output, testing::HasSubstr("grid = [ 100, 125, 375 ]"));
     getline(ifs, output);
-    EXPECT_THAT(output, testing::HasSubstr("[direct] = 1.1, 2.2, 3.3"));
+    EXPECT_THAT(output, testing::HasSubstr("direct = [ 1.1, 2.2, 3.3 ]"));
     ifs.close();
 }
 // P for parameters
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
index 08a12f80e3..ae80380e63 100644
--- a/source/module_cell/read_atoms.cpp
+++ b/source/module_cell/read_atoms.cpp
@@ -654,19 +654,40 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
 							atoms[it].m_loc_[ia].z = atoms[it].mag[ia];
 						}
 
-						ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_x",atoms[it].m_loc_[ia].x);
-						ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_y",atoms[it].m_loc_[ia].y);
-						ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_z",atoms[it].m_loc_[ia].z);
+						//print only ia==0 && mag>0 to avoid too much output
+						//print when ia!=0 && mag[ia] != mag[0] to avoid too much output
+						if(ia==0 || (ia!=0 
+						    && (atoms[it].m_loc_[ia].x != atoms[it].m_loc_[0].x 
+					        || atoms[it].m_loc_[ia].y != atoms[it].m_loc_[0].y 
+					        || atoms[it].m_loc_[ia].z != atoms[it].m_loc_[0].z)))
+						{
+							//use a stringstream to generate string: "concollinear magnetization of element it is:"
+							std::stringstream ss;
+							ss << "magnetization of element " << it+1;
+							if(ia!=0) 
+							{
+								ss<<" (atom"<<ia+1<<")";
+							}
+							ModuleBase::GlobalFunc::OUT(ofs_running, ss.str(),atoms[it].m_loc_[ia].x, atoms[it].m_loc_[ia].y, atoms[it].m_loc_[ia].z);
+						}
 						ModuleBase::GlobalFunc::ZEROS(magnet.ux_ ,3);
 					}
 					else if(GlobalV::NSPIN==2)
 					{
 						atoms[it].m_loc_[ia].x = atoms[it].mag[ia];
-						ModuleBase::GlobalFunc::OUT(ofs_running, "start magnetization",atoms[it].mag[ia]);
-					}
-					else if(GlobalV::NSPIN==1)
-					{
-						ModuleBase::GlobalFunc::OUT(ofs_running, "start magnetization","FALSE");
+						//print only ia==0 && mag>0 to avoid too much output
+						//print when ia!=0 && mag[ia] != mag[0] to avoid too much output
+						if(ia==0 || (ia!=0 && atoms[it].mag[ia] != atoms[it].mag[0]))
+						{
+							//use a stringstream to generate string: "cocollinear magnetization of element it is:"
+							std::stringstream ss;
+							ss << "magnetization of element " << it+1;
+							if(ia!=0) 
+							{
+								ss<<" (atom"<<ia+1<<")";
+							}
+							ModuleBase::GlobalFunc::OUT(ofs_running, ss.str(),atoms[it].mag[ia]);
+						}
 					}
 
 			

From 76f2c40914eff0a06355eb78aaeabb067d895b43 Mon Sep 17 00:00:00 2001
From: dyzheng <zhengdy@bjaisi.com>
Date: Tue, 6 Jun 2023 12:39:26 +0800
Subject: [PATCH 2/2] Fix: update refs in examples

---
 .../Pt-slab/running_scf.ref                   | 27 -------------------
 .../Pt-slab/running_scf.ref1                  | 27 -------------------
 .../Pt-slab/running_scf.ref2                  | 27 -------------------
 .../electric_field/Pt-slab/running_scf.ref    | 27 -------------------
 examples/hse/lcao_Si2/running_scf.log_ref     |  2 --
 5 files changed, 110 deletions(-)

diff --git a/examples/compensating_charge/Pt-slab/running_scf.ref b/examples/compensating_charge/Pt-slab/running_scf.ref
index c3a70e0684..7534bfc886 100644
--- a/examples/compensating_charge/Pt-slab/running_scf.ref
+++ b/examples/compensating_charge/Pt-slab/running_scf.ref
@@ -55,33 +55,6 @@
                       L=1, number of zeta = 1
                       L=2, number of zeta = 1
              number of atom for this type = 27
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
 
                         TOTAL ATOM NUMBER = 27
 
diff --git a/examples/dipole_correction/Pt-slab/running_scf.ref1 b/examples/dipole_correction/Pt-slab/running_scf.ref1
index 6e739912b5..f53ed349bb 100644
--- a/examples/dipole_correction/Pt-slab/running_scf.ref1
+++ b/examples/dipole_correction/Pt-slab/running_scf.ref1
@@ -56,33 +56,6 @@
                       L=1, number of zeta = 1
                       L=2, number of zeta = 1
              number of atom for this type = 27
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
 
                         TOTAL ATOM NUMBER = 27
 
diff --git a/examples/dipole_correction/Pt-slab/running_scf.ref2 b/examples/dipole_correction/Pt-slab/running_scf.ref2
index f06d639ec1..63692a7f6b 100644
--- a/examples/dipole_correction/Pt-slab/running_scf.ref2
+++ b/examples/dipole_correction/Pt-slab/running_scf.ref2
@@ -56,33 +56,6 @@
                       L=1, number of zeta = 1
                       L=2, number of zeta = 1
              number of atom for this type = 27
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
 
                         TOTAL ATOM NUMBER = 27
 
diff --git a/examples/electric_field/Pt-slab/running_scf.ref b/examples/electric_field/Pt-slab/running_scf.ref
index 9106c25e76..a06f820c69 100644
--- a/examples/electric_field/Pt-slab/running_scf.ref
+++ b/examples/electric_field/Pt-slab/running_scf.ref
@@ -56,33 +56,6 @@
                       L=1, number of zeta = 1
                       L=2, number of zeta = 1
              number of atom for this type = 27
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
-                      start magnetization = FALSE
 
                         TOTAL ATOM NUMBER = 27
 
diff --git a/examples/hse/lcao_Si2/running_scf.log_ref b/examples/hse/lcao_Si2/running_scf.log_ref
index 6fe86a4053..507b7bb9a7 100644
--- a/examples/hse/lcao_Si2/running_scf.log_ref
+++ b/examples/hse/lcao_Si2/running_scf.log_ref
@@ -56,8 +56,6 @@
                       L=1, number of zeta = 2
                       L=2, number of zeta = 1
              number of atom for this type = 2
-                      start magnetization = FALSE
-                      start magnetization = FALSE
 
                         TOTAL ATOM NUMBER = 2