From ece27fc90d65a129d396e11a51951f5e825a86ca Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 12:55:14 +0800
Subject: [PATCH 01/10] Fix: add noreturn attribute to warning_quit

---
 source/module_base/tool_quit.h | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/source/module_base/tool_quit.h b/source/module_base/tool_quit.h
index eafaf673cc..f944696d5a 100644
--- a/source/module_base/tool_quit.h
+++ b/source/module_base/tool_quit.h
@@ -33,13 +33,13 @@ void WARNING(const std::string &file, const std::string &description);
  * @brief Close .log files and exit
  *
  */
-void QUIT(void);
+[[noreturn]] void QUIT(void);
 
 /**
  * @brief Close .log files and exit
  *
  */
-void QUIT(int ret);
+[[noreturn]] void QUIT(int ret);
 
 /**
  * @brief Combine the functions of WARNING and QUIT
@@ -47,7 +47,7 @@ void QUIT(int ret);
  * @param file The file where warning happens
  * @param description The warning information
  */
-void WARNING_QUIT(const std::string &file, const std::string &description);
+[[noreturn]] void WARNING_QUIT(const std::string& file, const std::string& description);
 
 /**
  * @brief Combine the functions of WARNING and QUIT
@@ -55,7 +55,7 @@ void WARNING_QUIT(const std::string &file, const std::string &description);
  * @param file The file where warning happens
  * @param description The warning information
  */
-void WARNING_QUIT(const std::string &file, const std::string &description, int ret);
+[[noreturn]] void WARNING_QUIT(const std::string& file, const std::string& description, int ret);
 
 /**
  * @brief Check, if true, WARNING_QUIT

From 65ecbc20c52bd9416f9d16a53cda5f7925880a9a Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 12:57:46 +0800
Subject: [PATCH 02/10] Add type conversion

---
 source/module_ri/LRI_CV_Tools.hpp | 11 +++++------
 1 file changed, 5 insertions(+), 6 deletions(-)

diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp
index 532e7104fb..99a3a93a62 100644
--- a/source/module_ri/LRI_CV_Tools.hpp
+++ b/source/module_ri/LRI_CV_Tools.hpp
@@ -250,11 +250,10 @@ LRI_CV_Tools::cal_latvec_range(const double &rcut_times)
 	const ModuleBase::Vector3<double> proj = ModuleBase::Mathzone::latvec_projection(
 		std::array<ModuleBase::Vector3<double>,3>{GlobalC::ucell.a1, GlobalC::ucell.a2, GlobalC::ucell.a3});
 	const ModuleBase::Vector3<double> latvec_times = Rcut_max * rcut_times / (proj * GlobalC::ucell.lat0);
-	const ModuleBase::Vector3<Tcell> latvec_times_ceil = 
-		{std::ceil(latvec_times.x),
-		 std::ceil(latvec_times.y),
-		 std::ceil(latvec_times.z)};
-	const ModuleBase::Vector3<Tcell> period = 2 * latvec_times_ceil + ModuleBase::Vector3<Tcell>{1,1,1};
+    const ModuleBase::Vector3<Tcell> latvec_times_ceil = {static_cast<Tcell>(std::ceil(latvec_times.x)),
+                                                          static_cast<Tcell>(std::ceil(latvec_times.y)),
+                                                          static_cast<Tcell>(std::ceil(latvec_times.z)),
+    const ModuleBase::Vector3<Tcell> period = 2 * latvec_times_ceil + ModuleBase::Vector3<Tcell>{1,1,1};
 	return std::array<Tcell,3>{period.x, period.y, period.z};
 }
 
@@ -308,7 +307,7 @@ LRI_CV_Tools::get_dCVws(
 				const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec);
 				dCVws[it0][it1][R_delta][ix] = dCVs_B.second;
 			}
-		}		
+		}
 	}
 	return dCVws;
 }

From 023731be4bd3ad7bd63e7504c4a4accc9784aa10 Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:00:20 +0800
Subject: [PATCH 03/10] fix string literal

---
 source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp b/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp
index fedb46a976..a55ad59681 100644
--- a/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp
+++ b/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp
@@ -28,7 +28,8 @@ void MPIInit()
     npcol = 1;
     Cblacs_pinfo(&myrank, &mysize);
     Cblacs_get(-1, 0, &ictxt);
-    Cblacs_gridinit(&ictxt, "Row", nprow, npcol);
+    char order[] = "Row";
+    Cblacs_gridinit(&ictxt, order, nprow, npcol);
     Cblacs_gridinfo(ictxt, &nprow, &npcol, &myprow, &mypcol);
 }
 

From bd1b67ced936b0275097d9f28293daa8af32c30a Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:01:27 +0800
Subject: [PATCH 04/10] fix small number trunctuation

---
 .../module_cell/module_neighbor/test/sltk_atom_input_test.cpp   | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp b/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp
index 617674256a..bb447bca4c 100644
--- a/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp
+++ b/source/module_cell/module_neighbor/test/sltk_atom_input_test.cpp
@@ -223,7 +223,7 @@ TEST_F(SltkAtomInputTest, ConstructorNoExpand)
     GlobalV::test_grid = 1;
     // this is a bug if radius is too small
     // because the expand_flag will be false!
-    radius = 1e-1000;
+    radius = 0;
     Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in);
     EXPECT_FALSE(Atom_inp.getExpandFlag());
     // call set_FAtom and Load_atom

From 22b3264dfbeb395684fc3fee23a9ad3c4cde2235 Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:04:52 +0800
Subject: [PATCH 05/10] Fix system call returned value not checked

---
 source/module_ri/exx_lip.cpp | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/source/module_ri/exx_lip.cpp b/source/module_ri/exx_lip.cpp
index 2f685be5f1..0c4211d890 100644
--- a/source/module_ri/exx_lip.cpp
+++ b/source/module_ri/exx_lip.cpp
@@ -481,7 +481,7 @@ void Exx_Lip::b_cal( int ik, int iq, int ib)
 	}
 
 	std::complex<double> * const porter = new std::complex<double> [rho_basis->nrxx];
-	
+
 	for(size_t iw=0; iw< GlobalV::NLOCAL; ++iw)
 	{
 		const std::complex<double> * const phi_w = phi[iw];
@@ -495,7 +495,7 @@ void Exx_Lip::b_cal( int ik, int iq, int ib)
 		if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type )
 			if((iq==iq_vecik) && (gzero_rank_in_pool==GlobalV::RANK_IN_POOL))							/// need to check while use k_point parallel
 				b0[iw] = b_w[rho_basis->ig_gge0];
-		
+
 		for( size_t ig=0; ig<rho_basis->npw; ++ig)
 			b_w[ig] *= recip_qkg2[ig];
 	}
@@ -634,12 +634,14 @@ void Exx_Lip::write_q_pack() const
 	if(!GlobalV::RANK_IN_POOL)
 	{
 		const std::string exx_q_pack = "exx_q_pack/";
-
+		int return_value=0;
 		const std::string command_mkdir = "test -d " + GlobalV::global_out_dir + exx_q_pack + " || mkdir " + GlobalV::global_out_dir + exx_q_pack;
-		system( command_mkdir.c_str() );	// Need to check
+        return_value = system(command_mkdir.c_str());
+        assert(return_value == 0);
 
-		const std::string command_kpoint = "test -f " + GlobalV::global_out_dir + exx_q_pack + GlobalV::global_kpoint_card + " || cp " + GlobalV::global_kpoint_card + " " + GlobalV::global_out_dir + exx_q_pack + GlobalV::global_kpoint_card;
-		system( command_kpoint.c_str() );	// Need to check
+        const std::string command_kpoint = "test -f " + GlobalV::global_out_dir + exx_q_pack + GlobalV::global_kpoint_card + " || cp " + GlobalV::global_kpoint_card + " " + GlobalV::global_out_dir + exx_q_pack + GlobalV::global_kpoint_card;
+        return_value = system(command_kpoint.c_str());
+		assert(return_value==0);
 
 		std::stringstream ss_wf_wg;
 		ss_wf_wg << GlobalV::global_out_dir << exx_q_pack << "wf_wg_" << GlobalV::MY_POOL;

From 82dec36799e0b509988aa4d40b270d3b0d16eb81 Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:06:35 +0800
Subject: [PATCH 06/10] fix missing braket

---
 source/module_ri/LRI_CV_Tools.hpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp
index 99a3a93a62..8ad95c3715 100644
--- a/source/module_ri/LRI_CV_Tools.hpp
+++ b/source/module_ri/LRI_CV_Tools.hpp
@@ -252,7 +252,7 @@ LRI_CV_Tools::cal_latvec_range(const double &rcut_times)
 	const ModuleBase::Vector3<double> latvec_times = Rcut_max * rcut_times / (proj * GlobalC::ucell.lat0);
     const ModuleBase::Vector3<Tcell> latvec_times_ceil = {static_cast<Tcell>(std::ceil(latvec_times.x)),
                                                           static_cast<Tcell>(std::ceil(latvec_times.y)),
-                                                          static_cast<Tcell>(std::ceil(latvec_times.z)),
+                                                          static_cast<Tcell>(std::ceil(latvec_times.z))};
     const ModuleBase::Vector3<Tcell> period = 2 * latvec_times_ceil + ModuleBase::Vector3<Tcell>{1,1,1};
 	return std::array<Tcell,3>{period.x, period.y, period.z};
 }

From 20674d73ccfa3e9eae257e8f5ebe2eb55e03c5fc Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:24:48 +0800
Subject: [PATCH 07/10] Refactor parameter_pool.cpp and parameter_pool.h

---
 source/module_io/parameter_pool.cpp | 17 ++++++-----------
 source/module_io/parameter_pool.h   |  8 ++++----
 2 files changed, 10 insertions(+), 15 deletions(-)

diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp
index 906b9b57d8..5c3b6ed170 100644
--- a/source/module_io/parameter_pool.cpp
+++ b/source/module_io/parameter_pool.cpp
@@ -69,7 +69,7 @@ int count_ntype(const std::string& fn)
  * @param input_value_path parameter default value file path
  * @param input_value_path parameter input value file path
  */
-bool Init(const std::string& default_type_path,
+void Init(const std::string& default_type_path,
           const std::string& default_value_path,
           const std::string& input_value_path)
 {
@@ -103,10 +103,8 @@ void strtolower(char* sa, char* sb)
  * @brief Reads the default parameters from the specified file and saves them to the global variable
  *        default_parametes_type
  * @param fn Specifies the path to the file
- * @return true Read successfully
- * @return false Read failure
  */
-bool default_parametes_reader(const std::string& fn, std::map<std::string, std::string>& default_parametes_type)
+void default_parametes_reader(const std::string& fn, std::map<std::string, std::string>& default_parametes_type)
 {
     std::ifstream inputFile(fn.c_str());
     if (inputFile.is_open())
@@ -122,14 +120,14 @@ bool default_parametes_reader(const std::string& fn, std::map<std::string, std::
     }
     else
     {
-        std::cout << "Cannot open file !" << std::endl;
+        ModuleBase::WARNING_QUIT("Input", "Cannot open file" + fn);
     }
 }
 /**
  * @brief This function is used to read the input parameter file and store it as a key-value pair
  * @param fn Enter the path to the parameter file
  */
-bool input_parameters_get(const std::string& fn, std::map<std::string, InputParameter>& input)
+void input_parameters_get(const std::string& fn, std::map<std::string, InputParameter>& input)
 {
     // The module title information is displayed
     ModuleBase::TITLE("Input", "Read");
@@ -166,8 +164,7 @@ bool input_parameters_get(const std::string& fn, std::map<std::string, InputPara
     // If ierr is 0, the word "INPUT_PARAMETERS" is not found, and an error message is printed with false
     if (ierr == 0)
     {
-        std::cout << " Error parameter list." << std::endl;
-        return false; // return error : false
+        ModuleBase::WARNING_QUIT("Input", "INPUT_PARAMETERS statement not found.");
     }
     ifs.rdstate();
 
@@ -306,11 +303,9 @@ bool input_parameters_get(const std::string& fn, std::map<std::string, InputPara
     {
         ModuleBase::WARNING_QUIT("Input", "The ntype in INPUT is not equal to the ntype counted in STRU, check it.");
     }
-
-    return true;
 }
 
-bool input_parameters_set(std::map<std::string, InputParameter> input_parameters)
+void input_parameters_set(std::map<std::string, InputParameter> input_parameters)
 {
     if (input_parameters.count("nupdown") != 0)
     {
diff --git a/source/module_io/parameter_pool.h b/source/module_io/parameter_pool.h
index 83baedd036..bd4ae575dd 100644
--- a/source/module_io/parameter_pool.h
+++ b/source/module_io/parameter_pool.h
@@ -241,12 +241,12 @@ class InputParameter
         }
     }
 };
-bool Init(const std::string& default_type_path,
+void Init(const std::string& default_type_path,
           const std::string& default_value_path,
           const std::string& input_value_path);
-bool default_parametes_reader(const std::string& fn, std::map<std::string, std::string>& default_parametes_type);
-bool input_parameters_get(const std::string& fn, std::map<std::string, InputParameter>& input);
-bool input_parameters_set(std::map<std::string, InputParameter> input_parameters);
+void default_parametes_reader(const std::string& fn, std::map<std::string, std::string>& default_parametes_type);
+void input_parameters_get(const std::string& fn, std::map<std::string, InputParameter>& input);
+void input_parameters_set(std::map<std::string, InputParameter> input_parameters);
 
 extern std::map<std::string, InputParameter> input_parameters;
 extern std::map<std::string, std::string> default_parametes_type;

From faf83f241521e4f9aa6cee4a20691ecab12285d0 Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Thu, 18 Jan 2024 13:36:02 +0800
Subject: [PATCH 08/10] remove duplicated return statements

---
 source/module_io/parameter_pool.cpp | 16 ++++------------
 1 file changed, 4 insertions(+), 12 deletions(-)

diff --git a/source/module_io/parameter_pool.cpp b/source/module_io/parameter_pool.cpp
index 5c3b6ed170..e44aa28b64 100644
--- a/source/module_io/parameter_pool.cpp
+++ b/source/module_io/parameter_pool.cpp
@@ -129,19 +129,15 @@ void default_parametes_reader(const std::string& fn, std::map<std::string, std::
  */
 void input_parameters_get(const std::string& fn, std::map<std::string, InputParameter>& input)
 {
-    // The module title information is displayed
     ModuleBase::TITLE("Input", "Read");
-    // If it is not the primary node, return false
     if (GlobalV::MY_RANK != 0)
-        return false;
+        return;
 
     // Open the input parameter file
     std::ifstream ifs(fn.c_str(), std::ios::in); // "in_datas/input_parameters"
-    // If the opening fails, an error message is printed and false is returned
     if (!ifs)
     {
-        std::cout << " Can't find the INPUT file." << std::endl;
-        return false;
+        ModuleBase::WARNING_QUIT("Input", "Can't find the INPUT file at " + fn);
     }
     ifs.clear();
     ifs.seekg(0);
@@ -271,15 +267,11 @@ void input_parameters_get(const std::string& fn, std::map<std::string, InputPara
         }
         else if (ifs.bad() != 0)
         {
-            std::cout << " Bad input parameters. " << std::endl;
-            return false;
+            ModuleBase::WARNING_QUIT("Input", "Bad input parameters.");
         }
         else if (ifs.fail() != 0)
         {
-            std::cout << " word = " << word << std::endl;
-            std::cout << " Fail to read parameters. " << std::endl;
-            ifs.clear();
-            return false;
+            ModuleBase::WARNING_QUIT("Input", "Fail to read parameters: word = " + std::string(word));
         }
         else if (ifs.good() == 0)
         {

From cce66a9cd553722ca53dc0c2c5430fa00c5e9f59 Mon Sep 17 00:00:00 2001
From: Chun Cai <amoycaic@gmail.com>
Date: Fri, 19 Jan 2024 10:03:59 +0800
Subject: [PATCH 09/10] Change WARNING_QUIT occurances in tests

---
 .../module_base/test/complexmatrix_test.cpp   |  22 +-
 .../module_base/test/inverse_matrix_test.cpp  |   2 +-
 source/module_base/test/math_ylmreal_test.cpp | 364 +++++++++---------
 .../module_xc/test/test_xc.cpp                |   4 +-
 .../module_xc/test/test_xc1.cpp               |   2 +-
 .../module_xc/test/test_xc2.cpp               |  10 +-
 .../module_xc/test/test_xc4.cpp               |   4 +-
 .../module_xc/test/xc3_mock.h                 |  10 +-
 8 files changed, 209 insertions(+), 209 deletions(-)

diff --git a/source/module_base/test/complexmatrix_test.cpp b/source/module_base/test/complexmatrix_test.cpp
index 026aeb40de..0adc52363a 100644
--- a/source/module_base/test/complexmatrix_test.cpp
+++ b/source/module_base/test/complexmatrix_test.cpp
@@ -23,8 +23,8 @@
  *  - set_as_identity_matrix()
  *  - print():Output the elements of this complex matrix greater than threshold.
  *  - checkreal()
- * 
- * Tested relative functions 
+ *
+ * Tested relative functions
  *  - operator "+" "-" "*" between two ComplexMatrix
  *  - operator "*" between a ComplexMatrix and double or complex, and reverse.
  *  - trace()
@@ -35,13 +35,13 @@
  *  - conj()
  *  - scale_accumulate():
  *  - scaled_sum():
- * 
+ *
  */
 
 //a mock function of WARNING_QUIT, to avoid the uncorrected call by matrix.cpp at line 37.
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 inline void EXPECT_COMPLEX_EQ(const std::complex<double>& a,const std::complex<double>& b)
@@ -104,8 +104,8 @@ TEST_F(ComplexMatrixTest,ConstructorCM)
 
 TEST_F(ComplexMatrixTest,ConstructorCMrvalue)
 {
-    ModuleBase::ComplexMatrix cm2(cm22);        
-    ModuleBase::ComplexMatrix cm1(std::move(cm22)); 
+    ModuleBase::ComplexMatrix cm2(cm22);
+    ModuleBase::ComplexMatrix cm1(std::move(cm22));
     EXPECT_EQ(cm1.nr,cm2.nr);
     EXPECT_EQ(cm1.nc,cm2.nc);
     EXPECT_EQ(cm1.size,cm2.size);
@@ -338,15 +338,15 @@ TEST_F(ComplexMatrixTest,OperatorMultMatrix)
     EXPECT_EQ(cm33.nr,3);
     EXPECT_EQ(cm33.nc,3);
     EXPECT_EQ(cm33.size,9);
-    EXPECT_COMPLEX_EQ(cm33(0,0),std::complex<double>{-46.0,72.0  }); 
+    EXPECT_COMPLEX_EQ(cm33(0,0),std::complex<double>{-46.0,72.0  });
     EXPECT_COMPLEX_EQ(cm33(0,1),std::complex<double>{-46.0,118.0 });
     EXPECT_COMPLEX_EQ(cm33(0,2),std::complex<double>{-46.0,164.0 });
     EXPECT_COMPLEX_EQ(cm33(1,0),std::complex<double>{-54.0,84.0  });
     EXPECT_COMPLEX_EQ(cm33(1,1),std::complex<double>{-54.0,138.0 });
-    EXPECT_COMPLEX_EQ(cm33(1,2),std::complex<double>{-54.0,192.0 }); 
+    EXPECT_COMPLEX_EQ(cm33(1,2),std::complex<double>{-54.0,192.0 });
     EXPECT_COMPLEX_EQ(cm33(2,0),std::complex<double>{-62.0,96.0  });
     EXPECT_COMPLEX_EQ(cm33(2,1),std::complex<double>{-62.0,158.0 });
-    EXPECT_COMPLEX_EQ(cm33(2,2),std::complex<double>{-62.0,220.0 }); 
+    EXPECT_COMPLEX_EQ(cm33(2,2),std::complex<double>{-62.0,220.0 });
 
     EXPECT_DEATH(cm22 * cm32,"");
 }
@@ -525,7 +525,7 @@ TEST_F(ComplexMatrixTest,ScaleSumArray)
     cmout = new ModuleBase::ComplexMatrix*[2];
     cmin1 = new ModuleBase::ComplexMatrix*[2];
     cmin2 = new ModuleBase::ComplexMatrix*[2];
-   
+
     cmin1[0] = &cm1;
     cmin1[1] = &cm2;
     cmin2[0] = &cm3;
@@ -563,7 +563,7 @@ TEST_F(ComplexMatrixTest,print)
    EXPECT_THAT(output,testing::HasSubstr("(3,4)\t(4,5)\t"));
    ifs.close();
    remove("printtest1.log");
-// The condition of  std::abs(data)>threshold_abs && std::imag(data)) <= threshold_imag 
+// The condition of  std::abs(data)>threshold_abs && std::imag(data)) <= threshold_imag
    ofs.open("printtest2.log");
    cm22.print(ofs,1e-10,2);
    ofs.close();
diff --git a/source/module_base/test/inverse_matrix_test.cpp b/source/module_base/test/inverse_matrix_test.cpp
index df68f58a56..a871f906cd 100644
--- a/source/module_base/test/inverse_matrix_test.cpp
+++ b/source/module_base/test/inverse_matrix_test.cpp
@@ -19,7 +19,7 @@
 //a mock function of WARNING_QUIT, to avoid the uncorrected call by matrix.cpp at line 37.
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 TEST(InverseMatrixComplexTest, InverseMatrixComplex)
diff --git a/source/module_base/test/math_ylmreal_test.cpp b/source/module_base/test/math_ylmreal_test.cpp
index d5e7a504ed..13d0bd2b69 100644
--- a/source/module_base/test/math_ylmreal_test.cpp
+++ b/source/module_base/test/math_ylmreal_test.cpp
@@ -13,16 +13,16 @@
 ***********************************************/
 
 /**
- * For lmax <5 cases, the reference values are calculated by the formula from 
+ * For lmax <5 cases, the reference values are calculated by the formula from
  * https://formulasearchengine.com/wiki/Table_of_spherical_harmonics. Note, these
- * formula lack of the Condon–Shortley phase (-1)^m, and in this unit test, item 
+ * formula lack of the Condon–Shortley phase (-1)^m, and in this unit test, item
  * (-1)^m is multiplied.
  * For lmax >=5, the reference values are calculated by YlmReal::Ylm_Real.
  *
  * - Tested functions of class YlmReal
  *      - Ylm_Real
  *      - Ylm_Real2
- *      - rlylm 
+ *      - rlylm
  *      - YlmRealTemplate (double and float)
  *
  * - Tested functions of class Ylm
@@ -30,9 +30,9 @@
  *      - sph_harm
  *      - rl_sph_harm
  *      - grad_rl_sph_harm
- *      - equality_value_test: test the eqaulity of Ylm function between rl_sph_harm (spherical input) and  get_ylm_real (Cartesian input) 
+ *      - equality_value_test: test the eqaulity of Ylm function between rl_sph_harm (spherical input) and  get_ylm_real (Cartesian input)
  *      - equality_gradient_test:test the eqaulity of Ylm gradient function between grad_rl_sph_harm(spherical input) and  rlylm (Cartesian input)
- * 
+ *
  */
 
 
@@ -40,7 +40,7 @@
 //mock functions of WARNING_QUIT and WARNING
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
     void WARNING(const std::string &file,const std::string &description) {return ;}
 }
 
@@ -58,7 +58,7 @@ class YlmRealTest : public testing::Test
     ModuleBase::Vector3<double> *g; //vectors of the 4 points
     double *ref;        //reference of Ylm
     double *rly;        //Ylm
-    double (*rlgy)[3];  //the gradient of Ylm  
+    double (*rlgy)[3];  //the gradient of Ylm
     std::vector<double> rlyvector; //Ylm
     std::vector<std::vector<double>> rlgyvector; //the gradient of Ylm
 
@@ -91,101 +91,101 @@ class YlmRealTest : public testing::Test
     double y4m4(const double &x, const double &y, const double &z) {double r=norm(x,y,z); return 3./4.*sqrt(35./M_PI) * x*y*(x*x - y*y) / (r*r*r*r);}
 
     //the reference values are calculated by ModuleBase::Ylm::grad_rl_sph_harm
-    //1st dimension: example, 2nd dimension: Ylm, 3rd dimension: dx/dy/dz 
+    //1st dimension: example, 2nd dimension: Ylm, 3rd dimension: dx/dy/dz
     double rlgyref[4][64][3] = {
-        {   { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, {-6.30783e-01,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -1.09255e+00}, 
-            { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 1.09255e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  1.09255e+00, -0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00, -1.11953e+00}, { 1.37114e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  4.57046e-01,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  1.44531e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.77013e+00,  0.00000e+00, -0.00000e+00}, 
-            { 0.00000e+00, -1.77013e+00,  0.00000e+00}, { 1.26943e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.00714e+00}, 
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.89235e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00, -9.46175e-01,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00, -1.77013e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 2.50334e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  2.50334e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.75425e+00}, {-2.26473e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -4.52947e-01,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.39677e+00}, {-0.00000e+00, -0.00000e+00,  0.00000e+00}, 
-            { 2.44619e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.46771e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.07566e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.28191e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -3.28191e+00,  0.00000e+00}, 
-            {-1.90708e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.91311e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00}, 
-            { 2.76362e+00,  0.00000e+00, -0.00000e+00}, {-0.00000e+00,  9.21205e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.76362e+00}, 
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.02739e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00, -2.01826e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00, -2.36662e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 4.09910e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  4.09910e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.38995e+00}, { 3.16161e+00,  0.00000e+00, -0.00000e+00}, 
-            { 0.00000e+00,  4.51658e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  3.31900e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-3.28564e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -1.40813e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -3.11349e+00}, 
-            {-0.00000e+00, -0.00000e+00,  0.00000e+00}, { 3.63241e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  2.59458e+00,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  2.64596e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-4.95014e+00,  0.00000e+00, -0.00000e+00}, 
+        {   { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, {-6.30783e-01,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -1.09255e+00},
+            { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 1.09255e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  1.09255e+00, -0.00000e+00},
+            {-0.00000e+00,  0.00000e+00, -1.11953e+00}, { 1.37114e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  4.57046e-01,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  1.44531e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.77013e+00,  0.00000e+00, -0.00000e+00},
+            { 0.00000e+00, -1.77013e+00,  0.00000e+00}, { 1.26943e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.00714e+00},
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.89235e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00, -9.46175e-01,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00, -1.77013e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 2.50334e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  2.50334e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.75425e+00}, {-2.26473e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -4.52947e-01,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.39677e+00}, {-0.00000e+00, -0.00000e+00,  0.00000e+00},
+            { 2.44619e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.46771e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.07566e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.28191e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -3.28191e+00,  0.00000e+00},
+            {-1.90708e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.91311e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00},
+            { 2.76362e+00,  0.00000e+00, -0.00000e+00}, {-0.00000e+00,  9.21205e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.76362e+00},
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.02739e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00, -2.01826e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00, -2.36662e+00}, { 0.00000e+00, -0.00000e+00,  0.00000e+00}, { 4.09910e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  4.09910e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -2.38995e+00}, { 3.16161e+00,  0.00000e+00, -0.00000e+00},
+            { 0.00000e+00,  4.51658e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  3.31900e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-3.28564e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -1.40813e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00, -3.11349e+00},
+            {-0.00000e+00, -0.00000e+00,  0.00000e+00}, { 3.63241e+00,  0.00000e+00, -0.00000e+00}, { 0.00000e+00,  2.59458e+00,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  2.64596e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-4.95014e+00,  0.00000e+00, -0.00000e+00},
             { 0.00000e+00, -4.95014e+00,  0.00000e+00}
         },
         {
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 0.00000e+00, -6.30783e-01,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -0.00000e+00, -1.09255e+00}, { 0.00000e+00, -1.09255e+00,  0.00000e+00}, { 1.09255e+00,  0.00000e+00, -0.00000e+00}, 
-            { 0.00000e+00, -0.00000e+00, -1.11953e+00}, { 4.57046e-01,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.37114e+00, -0.00000e+00}, 
-            { 0.00000e+00, -0.00000e+00, -1.44531e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 1.77013e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  1.77013e+00,  0.00000e+00}, { 0.00000e+00,  1.26943e+00, -0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  2.00714e+00}, { 0.00000e+00,  1.89235e+00, -0.00000e+00}, {-9.46175e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.77013e+00}, { 0.00000e+00,  2.50334e+00, -0.00000e+00}, 
-            {-2.50334e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.75425e+00}, {-4.52947e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -2.26473e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.39677e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-1.46771e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -2.44619e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.07566e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.28191e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -3.28191e+00,  0.00000e+00}, 
-            { 0.00000e+00, -1.90708e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.91311e+00}, 
-            { 0.00000e+00, -2.76362e+00,  0.00000e+00}, { 9.21205e-01,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -0.00000e+00, -2.76362e+00}, { 0.00000e+00, -3.02739e+00,  0.00000e+00}, { 2.01826e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.36662e+00}, { 0.00000e+00, -4.09910e+00,  0.00000e+00}, 
-            { 4.09910e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.38995e+00}, { 4.51658e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  3.16161e+00, -0.00000e+00}, { 0.00000e+00, -0.00000e+00, -3.31900e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            { 1.40813e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.28564e+00, -0.00000e+00}, { 0.00000e+00, -0.00000e+00, -3.11349e+00}, 
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 2.59458e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.63241e+00, -0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00, -2.64596e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.95014e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  4.95014e+00, -0.00000e+00}           
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 0.00000e+00, -6.30783e-01,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -0.00000e+00, -1.09255e+00}, { 0.00000e+00, -1.09255e+00,  0.00000e+00}, { 1.09255e+00,  0.00000e+00, -0.00000e+00},
+            { 0.00000e+00, -0.00000e+00, -1.11953e+00}, { 4.57046e-01,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.37114e+00, -0.00000e+00},
+            { 0.00000e+00, -0.00000e+00, -1.44531e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 1.77013e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  1.77013e+00,  0.00000e+00}, { 0.00000e+00,  1.26943e+00, -0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  2.00714e+00}, { 0.00000e+00,  1.89235e+00, -0.00000e+00}, {-9.46175e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.77013e+00}, { 0.00000e+00,  2.50334e+00, -0.00000e+00},
+            {-2.50334e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.75425e+00}, {-4.52947e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -2.26473e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.39677e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-1.46771e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -2.44619e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.07566e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-3.28191e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -3.28191e+00,  0.00000e+00},
+            { 0.00000e+00, -1.90708e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.91311e+00},
+            { 0.00000e+00, -2.76362e+00,  0.00000e+00}, { 9.21205e-01,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -0.00000e+00, -2.76362e+00}, { 0.00000e+00, -3.02739e+00,  0.00000e+00}, { 2.01826e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.36662e+00}, { 0.00000e+00, -4.09910e+00,  0.00000e+00},
+            { 4.09910e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -0.00000e+00, -2.38995e+00}, { 4.51658e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  3.16161e+00, -0.00000e+00}, { 0.00000e+00, -0.00000e+00, -3.31900e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            { 1.40813e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.28564e+00, -0.00000e+00}, { 0.00000e+00, -0.00000e+00, -3.11349e+00},
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 2.59458e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.63241e+00, -0.00000e+00},
+            { 0.00000e+00,  0.00000e+00, -2.64596e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.95014e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  4.95014e+00, -0.00000e+00}
         },
         {
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.26157e+00}, {-1.09255e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -1.09255e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.22045e-16}, {-0.00000e+00,  0.00000e+00, -0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  2.23906e+00}, {-1.82818e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -1.82818e+00,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  8.81212e-16}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.84324e-16,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  5.55112e-17,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  3.38514e+00}, {-2.67619e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -2.67619e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.30756e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-5.52973e-16,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.66533e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.67801e+00}, {-3.62357e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -3.62357e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.87108e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-1.22267e-15,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.68219e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.93038e-32,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -6.16298e-33,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  6.10264e+00}, {-4.66097e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -4.66097e+00,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  8.98664e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-2.30221e-15,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00,  6.93334e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            { 1.77767e-31,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -2.22209e-32,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  7.64784e+00}, {-5.78122e+00,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -5.78122e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.51096e-14}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-3.91011e-15,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.17757e-15,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, 
-            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.67737e-31,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -5.84671e-32,  0.00000e+00}, 
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 1.13319e-47,  0.00000e+00,  0.00000e+00}, 
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.26157e+00}, {-1.09255e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -1.09255e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.22045e-16}, {-0.00000e+00,  0.00000e+00, -0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  2.23906e+00}, {-1.82818e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -1.82818e+00,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  8.81212e-16}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-1.84324e-16,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  5.55112e-17,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  3.38514e+00}, {-2.67619e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -2.67619e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  2.30756e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-5.52973e-16,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.66533e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.67801e+00}, {-3.62357e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -3.62357e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.87108e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-1.22267e-15,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  3.68219e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.93038e-32,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -6.16298e-33,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  6.10264e+00}, {-4.66097e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -4.66097e+00,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  8.98664e-15}, {-0.00000e+00,  0.00000e+00,  0.00000e+00}, {-2.30221e-15,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00,  6.93334e-16,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            { 1.77767e-31,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -2.22209e-32,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  7.64784e+00}, {-5.78122e+00,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -5.78122e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  1.51096e-14}, {-0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-3.91011e-15,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  1.17757e-15,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00},
+            {-0.00000e+00,  0.00000e+00,  0.00000e+00}, { 4.67737e-31,  0.00000e+00,  0.00000e+00}, { 0.00000e+00, -5.84671e-32,  0.00000e+00},
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 1.13319e-47,  0.00000e+00,  0.00000e+00},
             { 0.00000e+00, -1.41649e-48,  0.00000e+00}
         },
         {
-            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00}, 
-            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 3.64183e-01,  3.64183e-01, -7.28366e-01}, { 6.30783e-01, -0.00000e+00,  6.30783e-01}, 
-            {-0.00000e+00,  6.30783e-01,  6.30783e-01}, {-6.30783e-01,  6.30783e-01, -1.66533e-16}, {-6.30783e-01, -6.30783e-01,  0.00000e+00}, 
-            {-7.46353e-01, -7.46353e-01,  0.00000e+00}, { 0.00000e+00,  3.04697e-01, -1.21879e+00}, { 3.04697e-01,  0.00000e+00, -1.21879e+00}, 
-            { 9.63537e-01, -9.63537e-01,  4.01253e-16}, { 9.63537e-01,  9.63537e-01,  9.63537e-01}, {-4.44089e-16,  1.18009e+00, -2.22045e-16}, 
-            {-1.18009e+00, -1.11022e-16,  0.00000e+00}, { 4.88603e-01,  4.88603e-01,  1.30294e+00}, {-1.03006e+00, -7.72548e-01,  7.72548e-01}, 
-            {-7.72548e-01, -1.03006e+00,  7.72548e-01}, {-7.28366e-01,  7.28366e-01, -5.25363e-16}, {-3.64183e-01, -3.64183e-01, -2.18510e+00}, 
-            { 7.69185e-16, -2.04397e+00, -6.81324e-01}, { 2.04397e+00,  1.92296e-16,  6.81324e-01}, { 9.63537e-01,  9.63537e-01, -1.44756e-16}, 
-            {-9.63537e-01,  9.63537e-01, -5.55112e-17}, { 5.19779e-01,  5.19779e-01, -1.81923e+00}, { 1.40917e+00,  8.05238e-01,  8.05238e-01}, 
-            { 8.05238e-01,  1.40917e+00,  8.05238e-01}, { 0.00000e+00, -4.44089e-16,  3.24739e-16}, {-1.06523e+00, -1.06523e+00,  2.13046e+00}, 
-            {-2.17439e-01,  1.73951e+00,  1.73951e+00}, {-1.73951e+00,  2.17439e-01, -1.73951e+00}, {-1.84503e+00, -1.84503e+00, -9.22517e-01}, 
-            { 1.84503e+00, -1.84503e+00,  6.58625e-16}, { 1.45863e+00,  1.11022e-15,  0.00000e+00}, {-8.88178e-16,  1.45863e+00,  0.00000e+00}, 
-            {-1.46807e+00, -1.46807e+00,  5.87227e-01}, {-4.48502e-01, -3.36617e-16, -2.24251e+00}, {-3.36617e-16, -4.48502e-01, -2.24251e+00}, 
-            { 7.09144e-01, -7.09144e-01,  1.87222e-16}, { 2.12743e+00,  2.12743e+00, -9.38779e-16}, { 7.09144e-01, -5.11006e-16, -2.12743e+00}, 
-            { 1.02201e-15, -7.09144e-01,  2.12743e+00}, { 1.81260e+00,  1.81260e+00,  2.58943e+00}, {-2.07154e+00,  2.07154e+00, -1.66969e-15}, 
-            {-3.03637e+00, -2.31111e-15, -6.07275e-01}, { 1.84889e-15, -3.03637e+00, -6.07275e-01}, { 1.05183e+00, -1.05183e+00,  5.77778e-17}, 
-            { 1.05183e+00,  1.05183e+00,  4.03986e-17}, { 1.27464e+00,  1.27464e+00,  1.69952e+00}, {-1.28472e+00, -1.20442e+00,  1.92707e+00}, 
-            {-1.20442e+00, -1.28472e+00,  1.92707e+00}, {-8.52285e-01,  8.52285e-01, -6.74704e-16}, {-1.50789e+00, -1.50789e+00, -2.95022e+00}, 
-            {-1.11260e+00, -2.08612e+00,  9.27164e-01}, { 2.08612e+00,  1.11260e+00, -9.27164e-01}, {-3.07506e-01, -3.07506e-01, -3.69007e+00}, 
-            { 1.23002e+00, -1.23002e+00,  2.28018e-15}, { 3.69007e+00, -1.53753e-01,  1.84503e+00}, {-1.53753e-01,  3.69007e+00,  1.84503e+00}, 
-            {-2.35197e+00,  2.35197e+00, -8.00513e-16}, {-2.35197e+00, -2.35197e+00, -7.83988e-01}, { 1.37903e-15, -1.46671e+00,  9.77875e-17}, 
+            { 0.00000e+00,  0.00000e+00,  0.00000e+00}, { 0.00000e+00,  0.00000e+00,  4.88603e-01}, {-4.88603e-01,  0.00000e+00,  0.00000e+00},
+            { 0.00000e+00, -4.88603e-01,  0.00000e+00}, { 3.64183e-01,  3.64183e-01, -7.28366e-01}, { 6.30783e-01, -0.00000e+00,  6.30783e-01},
+            {-0.00000e+00,  6.30783e-01,  6.30783e-01}, {-6.30783e-01,  6.30783e-01, -1.66533e-16}, {-6.30783e-01, -6.30783e-01,  0.00000e+00},
+            {-7.46353e-01, -7.46353e-01,  0.00000e+00}, { 0.00000e+00,  3.04697e-01, -1.21879e+00}, { 3.04697e-01,  0.00000e+00, -1.21879e+00},
+            { 9.63537e-01, -9.63537e-01,  4.01253e-16}, { 9.63537e-01,  9.63537e-01,  9.63537e-01}, {-4.44089e-16,  1.18009e+00, -2.22045e-16},
+            {-1.18009e+00, -1.11022e-16,  0.00000e+00}, { 4.88603e-01,  4.88603e-01,  1.30294e+00}, {-1.03006e+00, -7.72548e-01,  7.72548e-01},
+            {-7.72548e-01, -1.03006e+00,  7.72548e-01}, {-7.28366e-01,  7.28366e-01, -5.25363e-16}, {-3.64183e-01, -3.64183e-01, -2.18510e+00},
+            { 7.69185e-16, -2.04397e+00, -6.81324e-01}, { 2.04397e+00,  1.92296e-16,  6.81324e-01}, { 9.63537e-01,  9.63537e-01, -1.44756e-16},
+            {-9.63537e-01,  9.63537e-01, -5.55112e-17}, { 5.19779e-01,  5.19779e-01, -1.81923e+00}, { 1.40917e+00,  8.05238e-01,  8.05238e-01},
+            { 8.05238e-01,  1.40917e+00,  8.05238e-01}, { 0.00000e+00, -4.44089e-16,  3.24739e-16}, {-1.06523e+00, -1.06523e+00,  2.13046e+00},
+            {-2.17439e-01,  1.73951e+00,  1.73951e+00}, {-1.73951e+00,  2.17439e-01, -1.73951e+00}, {-1.84503e+00, -1.84503e+00, -9.22517e-01},
+            { 1.84503e+00, -1.84503e+00,  6.58625e-16}, { 1.45863e+00,  1.11022e-15,  0.00000e+00}, {-8.88178e-16,  1.45863e+00,  0.00000e+00},
+            {-1.46807e+00, -1.46807e+00,  5.87227e-01}, {-4.48502e-01, -3.36617e-16, -2.24251e+00}, {-3.36617e-16, -4.48502e-01, -2.24251e+00},
+            { 7.09144e-01, -7.09144e-01,  1.87222e-16}, { 2.12743e+00,  2.12743e+00, -9.38779e-16}, { 7.09144e-01, -5.11006e-16, -2.12743e+00},
+            { 1.02201e-15, -7.09144e-01,  2.12743e+00}, { 1.81260e+00,  1.81260e+00,  2.58943e+00}, {-2.07154e+00,  2.07154e+00, -1.66969e-15},
+            {-3.03637e+00, -2.31111e-15, -6.07275e-01}, { 1.84889e-15, -3.03637e+00, -6.07275e-01}, { 1.05183e+00, -1.05183e+00,  5.77778e-17},
+            { 1.05183e+00,  1.05183e+00,  4.03986e-17}, { 1.27464e+00,  1.27464e+00,  1.69952e+00}, {-1.28472e+00, -1.20442e+00,  1.92707e+00},
+            {-1.20442e+00, -1.28472e+00,  1.92707e+00}, {-8.52285e-01,  8.52285e-01, -6.74704e-16}, {-1.50789e+00, -1.50789e+00, -2.95022e+00},
+            {-1.11260e+00, -2.08612e+00,  9.27164e-01}, { 2.08612e+00,  1.11260e+00, -9.27164e-01}, {-3.07506e-01, -3.07506e-01, -3.69007e+00},
+            { 1.23002e+00, -1.23002e+00,  2.28018e-15}, { 3.69007e+00, -1.53753e-01,  1.84503e+00}, {-1.53753e-01,  3.69007e+00,  1.84503e+00},
+            {-2.35197e+00,  2.35197e+00, -8.00513e-16}, {-2.35197e+00, -2.35197e+00, -7.83988e-01}, { 1.37903e-15, -1.46671e+00,  9.77875e-17},
             { 1.46671e+00,  1.14919e-15,  1.34475e-16}
         }
     };
@@ -206,71 +206,71 @@ class YlmRealTest : public testing::Test
         rlgy = new double[nylm][3];
         rlgyvector.resize(nylm,std::vector<double>(3));
         ref = new double[64*4]{
-            y00(g[0].x, g[0].y, g[0].z),  y00(g[1].x, g[1].y, g[1].z),  y00(g[2].x, g[2].y, g[2].z),  y00(g[3].x, g[3].y, g[3].z),  
-            y10(g[0].x, g[0].y, g[0].z),  y10(g[1].x, g[1].y, g[1].z),  y10(g[2].x, g[2].y, g[2].z),  y10(g[3].x, g[3].y, g[3].z),  
-            y11(g[0].x, g[0].y, g[0].z),  y11(g[1].x, g[1].y, g[1].z),  y11(g[2].x, g[2].y, g[2].z),  y11(g[3].x, g[3].y, g[3].z),  
-            y1m1(g[0].x, g[0].y, g[0].z), y1m1(g[1].x, g[1].y, g[1].z), y1m1(g[2].x, g[2].y, g[2].z), y1m1(g[3].x, g[3].y, g[3].z), 
-            y20(g[0].x, g[0].y, g[0].z),  y20(g[1].x, g[1].y, g[1].z),  y20(g[2].x, g[2].y, g[2].z),  y20(g[3].x, g[3].y, g[3].z),  
-            y21(g[0].x, g[0].y, g[0].z),  y21(g[1].x, g[1].y, g[1].z),  y21(g[2].x, g[2].y, g[2].z),  y21(g[3].x, g[3].y, g[3].z),  
-            y2m1(g[0].x, g[0].y, g[0].z), y2m1(g[1].x, g[1].y, g[1].z), y2m1(g[2].x, g[2].y, g[2].z), y2m1(g[3].x, g[3].y, g[3].z),                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
-            y22(g[0].x, g[0].y, g[0].z),  y22(g[1].x, g[1].y, g[1].z),  y22(g[2].x, g[2].y, g[2].z),  y22(g[3].x, g[3].y, g[3].z),  
-            y2m2(g[0].x, g[0].y, g[0].z), y2m2(g[1].x, g[1].y, g[1].z), y2m2(g[2].x, g[2].y, g[2].z), y2m2(g[3].x, g[3].y, g[3].z), 
-            y30(g[0].x, g[0].y, g[0].z),  y30(g[1].x, g[1].y, g[1].z),  y30(g[2].x, g[2].y, g[2].z),  y30(g[3].x, g[3].y, g[3].z),  
-            y31(g[0].x, g[0].y, g[0].z),  y31(g[1].x, g[1].y, g[1].z),  y31(g[2].x, g[2].y, g[2].z),  y31(g[3].x, g[3].y, g[3].z),  
-            y3m1(g[0].x, g[0].y, g[0].z), y3m1(g[1].x, g[1].y, g[1].z), y3m1(g[2].x, g[2].y, g[2].z), y3m1(g[3].x, g[3].y, g[3].z), 
-            y32(g[0].x, g[0].y, g[0].z),  y32(g[1].x, g[1].y, g[1].z),  y32(g[2].x, g[2].y, g[2].z),  y32(g[3].x, g[3].y, g[3].z),  
-            y3m2(g[0].x, g[0].y, g[0].z), y3m2(g[1].x, g[1].y, g[1].z), y3m2(g[2].x, g[2].y, g[2].z), y3m2(g[3].x, g[3].y, g[3].z), 
-            y33(g[0].x, g[0].y, g[0].z),  y33(g[1].x, g[1].y, g[1].z),  y33(g[2].x, g[2].y, g[2].z),  y33(g[3].x, g[3].y, g[3].z),  
-            y3m3(g[0].x, g[0].y, g[0].z), y3m3(g[1].x, g[1].y, g[1].z), y3m3(g[2].x, g[2].y, g[2].z), y3m3(g[3].x, g[3].y, g[3].z), 
-            y40(g[0].x, g[0].y, g[0].z),  y40(g[1].x, g[1].y, g[1].z),  y40(g[2].x, g[2].y, g[2].z),  y40(g[3].x, g[3].y, g[3].z),  
-            y41(g[0].x, g[0].y, g[0].z),  y41(g[1].x, g[1].y, g[1].z),  y41(g[2].x, g[2].y, g[2].z),  y41(g[3].x, g[3].y, g[3].z),  
-            y4m1(g[0].x, g[0].y, g[0].z), y4m1(g[1].x, g[1].y, g[1].z), y4m1(g[2].x, g[2].y, g[2].z), y4m1(g[3].x, g[3].y, g[3].z), 
-            y42(g[0].x, g[0].y, g[0].z),  y42(g[1].x, g[1].y, g[1].z),  y42(g[2].x, g[2].y, g[2].z),  y42(g[3].x, g[3].y, g[3].z),  
-            y4m2(g[0].x, g[0].y, g[0].z), y4m2(g[1].x, g[1].y, g[1].z), y4m2(g[2].x, g[2].y, g[2].z), y4m2(g[3].x, g[3].y, g[3].z), 
-            y43(g[0].x, g[0].y, g[0].z),  y43(g[1].x, g[1].y, g[1].z),  y43(g[2].x, g[2].y, g[2].z),  y43(g[3].x, g[3].y, g[3].z),  
-            y4m3(g[0].x, g[0].y, g[0].z), y4m3(g[1].x, g[1].y, g[1].z), y4m3(g[2].x, g[2].y, g[2].z), y4m3(g[3].x, g[3].y, g[3].z), 
-            y44(g[0].x, g[0].y, g[0].z),  y44(g[1].x, g[1].y, g[1].z),  y44(g[2].x, g[2].y, g[2].z),  y44(g[3].x, g[3].y, g[3].z),  
-            y4m4(g[0].x, g[0].y, g[0].z), y4m4(g[1].x, g[1].y, g[1].z), y4m4(g[2].x, g[2].y, g[2].z), y4m4(g[3].x, g[3].y, g[3].z), 
-              0.000000000000000,    0.000000000000000,    0.935602579627389,    0.090028400200397, 
-             -0.452946651195697,   -0.000000000000000,   -0.000000000000000,   -0.348678494661834, 
-             -0.000000000000000,   -0.452946651195697,   -0.000000000000000,   -0.348678494661834, 
-             -0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000, 
-             -0.000000000000000,   -0.000000000000000,    0.000000000000000,   -0.000000000000000, 
-              0.489238299435250,    0.000000000000000,   -0.000000000000000,   -0.376615818502422, 
-              0.000000000000000,   -0.489238299435250,   -0.000000000000000,    0.376615818502422, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.532615198330370, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000, 
-             -0.656382056840170,   -0.000000000000000,   -0.000000000000000,   -0.168427714314628, 
-             -0.000000000000000,   -0.656382056840170,   -0.000000000000000,   -0.168427714314628, 
-             -0.317846011338142,   -0.317846011338142,    1.017107236282055,    0.226023830284901, 
-             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.258942827786103, 
-             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.258942827786103, 
-              0.460602629757462,   -0.460602629757462,    0.000000000000000,   -0.000000000000000, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.409424559784410, 
-             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.136474853261470, 
-             -0.000000000000000,    0.000000000000000,   -0.000000000000000,   -0.136474853261470, 
-             -0.504564900728724,   -0.504564900728724,    0.000000000000000,   -0.598002845308118, 
-             -0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000, 
-             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.350610246256556, 
-             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.350610246256556, 
-              0.683184105191914,   -0.683184105191914,    0.000000000000000,   -0.000000000000000, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.202424920056864, 
-              0.000000000000000,    0.000000000000000,    1.092548430592079,   -0.350435072502801, 
-              0.451658037912587,    0.000000000000000,   -0.000000000000000,    0.046358202625865, 
-              0.000000000000000,    0.451658037912587,   -0.000000000000000,    0.046358202625865, 
-              0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.492067081245654, 
-             -0.469376801586882,   -0.000000000000000,   -0.000000000000000,    0.187354445356332, 
-             -0.000000000000000,    0.469376801586882,   -0.000000000000000,   -0.187354445356332, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.355076798886913, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000, 
-              0.518915578720260,    0.000000000000000,   -0.000000000000000,   -0.443845998608641, 
-              0.000000000000000,    0.518915578720260,   -0.000000000000000,   -0.443845998608641, 
-              0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000, 
-              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.452635881587108, 
-             -0.707162732524596,    0.000000000000000,   -0.000000000000000,    0.120972027847095, 
-             -0.000000000000000,    0.707162732524596,   -0.000000000000000,   -0.120972027847095  
-         } ; 
+            y00(g[0].x, g[0].y, g[0].z),  y00(g[1].x, g[1].y, g[1].z),  y00(g[2].x, g[2].y, g[2].z),  y00(g[3].x, g[3].y, g[3].z),
+            y10(g[0].x, g[0].y, g[0].z),  y10(g[1].x, g[1].y, g[1].z),  y10(g[2].x, g[2].y, g[2].z),  y10(g[3].x, g[3].y, g[3].z),
+            y11(g[0].x, g[0].y, g[0].z),  y11(g[1].x, g[1].y, g[1].z),  y11(g[2].x, g[2].y, g[2].z),  y11(g[3].x, g[3].y, g[3].z),
+            y1m1(g[0].x, g[0].y, g[0].z), y1m1(g[1].x, g[1].y, g[1].z), y1m1(g[2].x, g[2].y, g[2].z), y1m1(g[3].x, g[3].y, g[3].z),
+            y20(g[0].x, g[0].y, g[0].z),  y20(g[1].x, g[1].y, g[1].z),  y20(g[2].x, g[2].y, g[2].z),  y20(g[3].x, g[3].y, g[3].z),
+            y21(g[0].x, g[0].y, g[0].z),  y21(g[1].x, g[1].y, g[1].z),  y21(g[2].x, g[2].y, g[2].z),  y21(g[3].x, g[3].y, g[3].z),
+            y2m1(g[0].x, g[0].y, g[0].z), y2m1(g[1].x, g[1].y, g[1].z), y2m1(g[2].x, g[2].y, g[2].z), y2m1(g[3].x, g[3].y, g[3].z),
+            y22(g[0].x, g[0].y, g[0].z),  y22(g[1].x, g[1].y, g[1].z),  y22(g[2].x, g[2].y, g[2].z),  y22(g[3].x, g[3].y, g[3].z),
+            y2m2(g[0].x, g[0].y, g[0].z), y2m2(g[1].x, g[1].y, g[1].z), y2m2(g[2].x, g[2].y, g[2].z), y2m2(g[3].x, g[3].y, g[3].z),
+            y30(g[0].x, g[0].y, g[0].z),  y30(g[1].x, g[1].y, g[1].z),  y30(g[2].x, g[2].y, g[2].z),  y30(g[3].x, g[3].y, g[3].z),
+            y31(g[0].x, g[0].y, g[0].z),  y31(g[1].x, g[1].y, g[1].z),  y31(g[2].x, g[2].y, g[2].z),  y31(g[3].x, g[3].y, g[3].z),
+            y3m1(g[0].x, g[0].y, g[0].z), y3m1(g[1].x, g[1].y, g[1].z), y3m1(g[2].x, g[2].y, g[2].z), y3m1(g[3].x, g[3].y, g[3].z),
+            y32(g[0].x, g[0].y, g[0].z),  y32(g[1].x, g[1].y, g[1].z),  y32(g[2].x, g[2].y, g[2].z),  y32(g[3].x, g[3].y, g[3].z),
+            y3m2(g[0].x, g[0].y, g[0].z), y3m2(g[1].x, g[1].y, g[1].z), y3m2(g[2].x, g[2].y, g[2].z), y3m2(g[3].x, g[3].y, g[3].z),
+            y33(g[0].x, g[0].y, g[0].z),  y33(g[1].x, g[1].y, g[1].z),  y33(g[2].x, g[2].y, g[2].z),  y33(g[3].x, g[3].y, g[3].z),
+            y3m3(g[0].x, g[0].y, g[0].z), y3m3(g[1].x, g[1].y, g[1].z), y3m3(g[2].x, g[2].y, g[2].z), y3m3(g[3].x, g[3].y, g[3].z),
+            y40(g[0].x, g[0].y, g[0].z),  y40(g[1].x, g[1].y, g[1].z),  y40(g[2].x, g[2].y, g[2].z),  y40(g[3].x, g[3].y, g[3].z),
+            y41(g[0].x, g[0].y, g[0].z),  y41(g[1].x, g[1].y, g[1].z),  y41(g[2].x, g[2].y, g[2].z),  y41(g[3].x, g[3].y, g[3].z),
+            y4m1(g[0].x, g[0].y, g[0].z), y4m1(g[1].x, g[1].y, g[1].z), y4m1(g[2].x, g[2].y, g[2].z), y4m1(g[3].x, g[3].y, g[3].z),
+            y42(g[0].x, g[0].y, g[0].z),  y42(g[1].x, g[1].y, g[1].z),  y42(g[2].x, g[2].y, g[2].z),  y42(g[3].x, g[3].y, g[3].z),
+            y4m2(g[0].x, g[0].y, g[0].z), y4m2(g[1].x, g[1].y, g[1].z), y4m2(g[2].x, g[2].y, g[2].z), y4m2(g[3].x, g[3].y, g[3].z),
+            y43(g[0].x, g[0].y, g[0].z),  y43(g[1].x, g[1].y, g[1].z),  y43(g[2].x, g[2].y, g[2].z),  y43(g[3].x, g[3].y, g[3].z),
+            y4m3(g[0].x, g[0].y, g[0].z), y4m3(g[1].x, g[1].y, g[1].z), y4m3(g[2].x, g[2].y, g[2].z), y4m3(g[3].x, g[3].y, g[3].z),
+            y44(g[0].x, g[0].y, g[0].z),  y44(g[1].x, g[1].y, g[1].z),  y44(g[2].x, g[2].y, g[2].z),  y44(g[3].x, g[3].y, g[3].z),
+            y4m4(g[0].x, g[0].y, g[0].z), y4m4(g[1].x, g[1].y, g[1].z), y4m4(g[2].x, g[2].y, g[2].z), y4m4(g[3].x, g[3].y, g[3].z),
+              0.000000000000000,    0.000000000000000,    0.935602579627389,    0.090028400200397,
+             -0.452946651195697,   -0.000000000000000,   -0.000000000000000,   -0.348678494661834,
+             -0.000000000000000,   -0.452946651195697,   -0.000000000000000,   -0.348678494661834,
+             -0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000,
+             -0.000000000000000,   -0.000000000000000,    0.000000000000000,   -0.000000000000000,
+              0.489238299435250,    0.000000000000000,   -0.000000000000000,   -0.376615818502422,
+              0.000000000000000,   -0.489238299435250,   -0.000000000000000,    0.376615818502422,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.532615198330370,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000,
+             -0.656382056840170,   -0.000000000000000,   -0.000000000000000,   -0.168427714314628,
+             -0.000000000000000,   -0.656382056840170,   -0.000000000000000,   -0.168427714314628,
+             -0.317846011338142,   -0.317846011338142,    1.017107236282055,    0.226023830284901,
+             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.258942827786103,
+             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.258942827786103,
+              0.460602629757462,   -0.460602629757462,    0.000000000000000,   -0.000000000000000,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.409424559784410,
+             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.136474853261470,
+             -0.000000000000000,    0.000000000000000,   -0.000000000000000,   -0.136474853261470,
+             -0.504564900728724,   -0.504564900728724,    0.000000000000000,   -0.598002845308118,
+             -0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000,
+             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.350610246256556,
+             -0.000000000000000,   -0.000000000000000,   -0.000000000000000,    0.350610246256556,
+              0.683184105191914,   -0.683184105191914,    0.000000000000000,   -0.000000000000000,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.202424920056864,
+              0.000000000000000,    0.000000000000000,    1.092548430592079,   -0.350435072502801,
+              0.451658037912587,    0.000000000000000,   -0.000000000000000,    0.046358202625865,
+              0.000000000000000,    0.451658037912587,   -0.000000000000000,    0.046358202625865,
+              0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.492067081245654,
+             -0.469376801586882,   -0.000000000000000,   -0.000000000000000,    0.187354445356332,
+             -0.000000000000000,    0.469376801586882,   -0.000000000000000,   -0.187354445356332,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.355076798886913,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,   -0.000000000000000,
+              0.518915578720260,    0.000000000000000,   -0.000000000000000,   -0.443845998608641,
+              0.000000000000000,    0.518915578720260,   -0.000000000000000,   -0.443845998608641,
+              0.000000000000000,   -0.000000000000000,    0.000000000000000,    0.000000000000000,
+              0.000000000000000,    0.000000000000000,    0.000000000000000,    0.452635881587108,
+             -0.707162732524596,    0.000000000000000,   -0.000000000000000,    0.120972027847095,
+             -0.000000000000000,    0.707162732524596,   -0.000000000000000,   -0.120972027847095
+         } ;
     }
 
     void TearDown()
@@ -293,11 +293,11 @@ TEST_F(YlmRealTest,YlmReal)
     ModuleBase::YlmReal::Ylm_Real(nylm,ng,g,ylm);
     for(int i=0;i<nylm;++i)
     {
-        for(int j=0;j<ng;++j) 
+        for(int j=0;j<ng;++j)
         {
             EXPECT_NEAR(ylm(i,j),ref[i*ng+j],doublethreshold)  << "Ylm[" << i << "], example " << j << " not pass";
         }
-    } 
+    }
 }
 
 TEST_F(YlmRealTest,YlmRealTemplate)
@@ -318,7 +318,7 @@ TEST_F(YlmRealTest,gradYlmReal)
     ModuleBase::YlmReal::grad_Ylm_Real(nylm,ng,g,ylm,dylm[0],dylm[1],dylm[2]);
     for(int i=0;i<nylm;++i)
     {
-        for(int j=0;j<ng;++j) 
+        for(int j=0;j<ng;++j)
         {
             EXPECT_NEAR(ylm(i,j),ref[i*ng+j],doublethreshold)  << "Ylm[" << i << "], example " << j << " not pass";
         }
@@ -328,7 +328,7 @@ TEST_F(YlmRealTest,gradYlmReal)
     double step = 1e-7;
     for(int id = 0 ; id < 3 ; ++id)
     {
-        for(int j=0;j<ng;++j) 
+        for(int j=0;j<ng;++j)
         {
             ModuleBase::Vector3<double> gplus = g[j];
             ModuleBase::Vector3<double> gminus = g[j];
@@ -352,16 +352,16 @@ TEST_F(YlmRealTest,YlmReal2)
     ModuleBase::YlmReal::Ylm_Real2(nylm,ng,g,ylm);
     for(int i=0;i<nylm;++i)
     {
-        for(int j=0;j<ng;++j) 
+        for(int j=0;j<ng;++j)
         {
             EXPECT_NEAR(ylm(i,j),ref[i*ng+j],doublethreshold) << "Ylm[" << i << "], example " << j << " not pass";
         }
-    } 
+    }
 }
 
 
 TEST_F(YlmRealTest,YlmRealRlylm)
-{    
+{
     for(int j=0;j<ng;++j)
     {
         ModuleBase::YlmReal::rlylm(lmax,g[j].x,g[j].y,g[j].z,rly);
@@ -374,7 +374,7 @@ TEST_F(YlmRealTest,YlmRealRlylm)
 
 
 TEST_F(YlmRealTest,YlmGetYlmReal)
-{    
+{
     for(int j=0;j<ng;++j)
     {
         ModuleBase::Ylm::get_ylm_real(lmax+1,g[j],rly);
@@ -386,7 +386,7 @@ TEST_F(YlmRealTest,YlmGetYlmReal)
 }
 
 TEST_F(YlmRealTest,YlmSphHarm)
-{    
+{
     ModuleBase::Ylm::set_coefficients ();
     for(int j=0;j<ng;++j)
     {
@@ -395,13 +395,13 @@ TEST_F(YlmRealTest,YlmSphHarm)
         for(int i=0;i<nylm;++i)
         {
             EXPECT_NEAR(rlyvector[i],ref[i*ng+j],doublethreshold)  << "Ylm[" << i << "], example " << j << " not pass";
-            
+
         }
     }
 }
 
 TEST_F(YlmRealTest,YlmRlSphHarm)
-{    
+{
     ModuleBase::Ylm::set_coefficients ();
     for(int j=0;j<ng;++j)
     {
@@ -410,13 +410,13 @@ TEST_F(YlmRealTest,YlmRlSphHarm)
         for(int i=0;i<nylm;++i)
         {
             EXPECT_NEAR(rlyvector[i],ref[i*ng+j],doublethreshold)  << "Ylm[" << i << "], example " << j << " not pass";
-            
+
         }
     }
 }
 //used to be test1 in ylm.h
 TEST_F(YlmRealTest,YlmGradRlSphHarm)
-{    
+{
     ModuleBase::Ylm::set_coefficients ();
     for(int j=0;j<ng;++j)
     {
@@ -426,7 +426,7 @@ TEST_F(YlmRealTest,YlmGradRlSphHarm)
         {
             EXPECT_NEAR(rlyvector[i],ref[i*ng+j],doublethreshold)  << "Ylm[" << i << "], example " << j << " not pass";
             for(int k=0;k<3;++k) {EXPECT_NEAR(rlgyvector[i][k],rlgyref[j][i][k],1e-5);}
-            
+
         }
     }
 }
@@ -435,7 +435,7 @@ TEST_F(YlmRealTest,YlmGradRlSphHarm)
 TEST_F(YlmRealTest, equality_value_test)
 {
 
-    
+
     ModuleBase::Vector3<double> R (20.0, 0.0, 0.0);
 	const double xdr = R.x/R.norm();
 	const double ydr = R.y/R.norm();
@@ -444,17 +444,17 @@ TEST_F(YlmRealTest, equality_value_test)
 	const double rl = std::pow( R.norm(), L);
 	//std::cout << " rl=" << rl << std::endl;
 	ModuleBase::Ylm::set_coefficients();
-	
+
 	int nu = 100;
-	
+
 	// Peize Lin change rlya 2016-08-26
 	std::vector<double> rlya;
 	double rlyb[400];
 	ModuleBase::Ylm::ZEROS( rlyb, 400);
-	
+
 	ModuleBase::Ylm::rl_sph_harm(L, xdr, ydr, zdr, rlya);
 	ModuleBase::Ylm::get_ylm_real(L+1, R, rlyb);
-	
+
 	for (int i=0; i < nu; i++)
 	{
 		double diff = fabs(rlya[i]-rlyb[i]);
@@ -467,21 +467,21 @@ TEST_F(YlmRealTest, equality_value_test)
 TEST_F(YlmRealTest, equality_gradient_test)
 {
 
-    
+
     ModuleBase::Vector3<double> R (0.1,-0.2,0.5);
 	ModuleBase::Ylm::set_coefficients();
-	
+
 	//int nu = 100;
 
 	std::vector<double> rlya;
 	double rlyb[400];
-	
+
 	std::vector<std::vector<double>> grlya;
 	double grlyb[400][3];
-	
+
 	ModuleBase::Ylm::grad_rl_sph_harm (9, R.x, R.y, R.z, rlya, grlya);
 	ModuleBase::Ylm::rlylm (10, R.x, R.y, R.z, rlyb, grlyb);
-	
+
 	for (int i = 0; i < 100; i++)
 	{
 		double diffx = fabs(grlya[i][2]-grlyb[i][2]);
diff --git a/source/module_hamilt_general/module_xc/test/test_xc.cpp b/source/module_hamilt_general/module_xc/test/test_xc.cpp
index 558556b66b..a770a88458 100644
--- a/source/module_hamilt_general/module_xc/test/test_xc.cpp
+++ b/source/module_hamilt_general/module_xc/test/test_xc.cpp
@@ -11,7 +11,7 @@
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 namespace GlobalV
@@ -95,7 +95,7 @@ class XCTest_PBEsol : public testing::Test
                 e_gga.push_back(e);
                 v1_gga.push_back(v1);
                 v2_gga.push_back(v2);
-            }                                           
+            }
         }
 };
 
diff --git a/source/module_hamilt_general/module_xc/test/test_xc1.cpp b/source/module_hamilt_general/module_xc/test/test_xc1.cpp
index 8e7a451e71..bc5c439630 100644
--- a/source/module_hamilt_general/module_xc/test/test_xc1.cpp
+++ b/source/module_hamilt_general/module_xc/test/test_xc1.cpp
@@ -12,7 +12,7 @@
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 namespace GlobalV
diff --git a/source/module_hamilt_general/module_xc/test/test_xc2.cpp b/source/module_hamilt_general/module_xc/test/test_xc2.cpp
index 4b1b7e888e..5bf75a3c68 100644
--- a/source/module_hamilt_general/module_xc/test/test_xc2.cpp
+++ b/source/module_hamilt_general/module_xc/test/test_xc2.cpp
@@ -11,7 +11,7 @@
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 namespace GlobalV
@@ -202,7 +202,7 @@ class XCTest_PZ_SPN : public testing::Test
                 e_lda.push_back(e);
                 v1_lda.push_back(v1);
                 v2_lda.push_back(v2);
-            }          
+            }
         }
 };
 
@@ -238,7 +238,7 @@ class XCTest_SLATER1_SPN : public testing::Test
                 e_lda.push_back(e);
                 v1_lda.push_back(v1);
                 v2_lda.push_back(v2);
-            }          
+            }
         }
 };
 
@@ -273,7 +273,7 @@ class XCTest_SLATER_RXC_SPN : public testing::Test
                 e_lda.push_back(e);
                 v1_lda.push_back(v1);
                 v2_lda.push_back(v2);
-            }           
+            }
         }
 };
 
@@ -310,7 +310,7 @@ class XCTest_P86_SPN : public testing::Test
                 v1_gga.push_back(v1);
                 v2_gga.push_back(v2);
                 v3_gga.push_back(v3);
-            }         
+            }
         }
 };
 
diff --git a/source/module_hamilt_general/module_xc/test/test_xc4.cpp b/source/module_hamilt_general/module_xc/test/test_xc4.cpp
index 114c817b0f..b4c8b70093 100644
--- a/source/module_hamilt_general/module_xc/test/test_xc4.cpp
+++ b/source/module_hamilt_general/module_xc/test/test_xc4.cpp
@@ -11,7 +11,7 @@
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
 }
 
 namespace GlobalV
@@ -49,7 +49,7 @@ class XCTest_SCAN : public testing::Test
                 v2_.push_back(v2);
                 v3_.push_back(v3);
             }
-        }                       
+        }
 };
 
 TEST_F(XCTest_SCAN, set_xc_type)
diff --git a/source/module_hamilt_general/module_xc/test/xc3_mock.h b/source/module_hamilt_general/module_xc/test/xc3_mock.h
index 628937adfe..799a3726da 100644
--- a/source/module_hamilt_general/module_xc/test/xc3_mock.h
+++ b/source/module_hamilt_general/module_xc/test/xc3_mock.h
@@ -75,7 +75,7 @@ namespace ModulePW
         return x;
     }
 
-    
+
     template <typename FPTYPE, typename Device>
     void PW_Basis_K::real_to_recip(const Device* ctx,
                        const std::complex<FPTYPE>* in,
@@ -115,7 +115,7 @@ namespace ModulePW
                                                                      const int ik,
                                                                      const bool add,
                                                                      const double factor) const;
-#if __CUDA || __ROCM                                                                     
+#if __CUDA || __ROCM
     template void PW_Basis_K::real_to_recip<double, psi::DEVICE_GPU>(const psi::DEVICE_GPU* ctx,
                                                                      const std::complex<double>* in,
                                                                      std::complex<double>* out,
@@ -129,7 +129,7 @@ namespace ModulePW
                                                                      const int ik,
                                                                      const bool add,
                                                                      const double factor) const;
-#endif 
+#endif
 
     FFT::FFT(){};
     FFT::~FFT(){};
@@ -144,9 +144,9 @@ namespace ModulePW
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
+    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
     void WARNING(const std::string &file,const std::string &description) {};
-    
+
     void Matrix3::Identity(){};
 
     IntArray::IntArray(int,int){};

From de4b68fc4e5341172d9e16a16014811f7e29b108 Mon Sep 17 00:00:00 2001
From: caic99 <amoycaic@gmail.com>
Date: Fri, 19 Jan 2024 11:39:53 +0800
Subject: [PATCH 10/10] Add warning message to help debug UT

---
 source/module_hamilt_general/module_xc/test/xc3_mock.h | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/source/module_hamilt_general/module_xc/test/xc3_mock.h b/source/module_hamilt_general/module_xc/test/xc3_mock.h
index 799a3726da..da7f1e6f08 100644
--- a/source/module_hamilt_general/module_xc/test/xc3_mock.h
+++ b/source/module_hamilt_general/module_xc/test/xc3_mock.h
@@ -144,7 +144,11 @@ namespace ModulePW
 
 namespace ModuleBase
 {
-    void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
+    void WARNING_QUIT(const std::string &file,const std::string &description)
+    {
+        std::cout << " " << file <<"  warning : "<< description<<std::endl;
+        exit(1);
+    }
     void WARNING(const std::string &file,const std::string &description) {};
 
     void Matrix3::Identity(){};
@@ -228,4 +232,4 @@ namespace Parallel_Reduce
     template void reduce_pool<float>(float& object);
     template void reduce_pool<float>(float* object, const int n);
     template void reduce_pool<double>(double* object, const int n);
-}
\ No newline at end of file
+}