Test : UT for relax_new (#2093)

* Test : brent line search UT

* test : prepare for relax

* modify brent

* add some comments to line search

* change back line_search

* update test of line search

* Test : UT for setup_gradient

* Test : UT for relax_step

---------

Co-authored-by: wenfei-li <[email protected]>

Author: wenfei-li

source/module_relax/relax_driver.cpp

@@ -16,7 +16,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
 		}
 		else
 		{
-			rl.init_relax(GlobalC::ucell.nat);
+			rl.init_relax(GlobalC::ucell.nat, Lattice_Change_Basic::out_stru);
 		}
 	}
 

source/module_relax/relax_new/line_search.cpp

@@ -276,15 +276,16 @@ bool Line_Search::brent(
 
         xnew = xb;
         if(std::abs(dy)<conv_thr) return true;
-        if(ls_step == 4)
+        if(ls_step == 4) //I'm not sure if this is a good choice, but the idea is there should not be so many line search steps
+                         //I feel if the line search does not converge, we'd better change the direction and restart line search
         {
-            GlobalV::ofs_running << "Too much Brent steps, let's do next CG step" << std::endl;
+            GlobalV::ofs_running << "Too many Brent steps, let's do next CG step" << std::endl;
             return true;
             //ModuleBase::WARNING_QUIT("Brent","too many steps in line search, something wrong");
         }
 
         return false;
-    }//end ibrack
+    }//end bracked
     else
     {
         if(!( (xa<=xb && xb<=xc) || (xc<=xb && xb<=xa) ))
@@ -380,7 +381,7 @@ bool Line_Search::brent(
         if(std::abs(dy)<conv_thr) return true;
         if(ls_step == 4)
         {
-            GlobalV::ofs_running << "Too much Brent steps, let's do next CG step" << std::endl;
+            GlobalV::ofs_running << "Too many Brent steps, let's do next CG step" << std::endl;
             return true;
             //ModuleBase::WARNING_QUIT("Brent","too many steps in line search, something wrong");
         }

source/module_relax/relax_new/relax.cpp

@@ -7,12 +7,13 @@
 #include "module_base/tool_title.h"
 #include "module_base/parallel_common.h"
 
-void Relax::init_relax(const int nat_in)
+void Relax::init_relax(const int nat_in, const int out_stru_in)
 {
     ModuleBase::TITLE("Relax","init_relax");
 
     //set some initial conditions / constants
     nat = nat_in;
+    out_stru = out_stru_in;
     istep = 0;
     cg_step = 0;
     ltrial = false;
@@ -594,7 +595,7 @@ void Relax::move_cell_ions(const bool is_new_dir)
     // =================================================================
     std::stringstream ss;
     ss << GlobalV::global_out_dir << "STRU_ION";
-    if (Lattice_Change_Basic::out_stru == 1)
+    if (out_stru == 1)
     {
         ss << istep;
         istep ++;

source/module_relax/relax_new/relax.h

@@ -15,7 +15,7 @@ class Relax
     ~Relax(){};
 
     //prepare for relaxation
-    void init_relax(const int nat);
+    void init_relax(const int nat_in, const int out_stru_in);
     //perform a single relaxation step
     bool relax_step(const ModuleBase::matrix& force, const ModuleBase::matrix &stress, const double etot_in);
 
@@ -42,6 +42,7 @@ class Relax
     void move_cell_ions(const bool is_new_dir);
 
     int nat; // number of atoms
+    int out_stru;
     bool ltrial; // if last step is trial step
 
     double step_size;

source/module_relax/relax_new/test/CMakeLists.txt

@@ -3,7 +3,19 @@ remove_definitions(-D__LCAO)
 remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
+
+install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
 AddTest(
   TARGET relax_new_line_search
-  SOURCES line_search_test.cpp ../line_search.cpp ../../../module_base/tool_quit.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp
+  SOURCES line_search_test.cpp ../line_search.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp
 )
+
+AddTest(
+  TARGET relax_new_relax
+  SOURCES relax_test.cpp ../relax.cpp ../line_search.cpp ../../../module_base/tool_quit.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp
+    ../../../module_base/matrix3.cpp ../../../module_base/intarray.cpp ../../../module_base/tool_title.cpp ../../../module_io/input.cpp
+    ../../../module_base/global_function.cpp ../../../module_base/complexmatrix.cpp ../../../module_base/matrix.cpp
+    ../../../module_base/complexarray.cpp
+  LIBS ${math_libs}
+)

source/module_relax/relax_new/test/line_search_test.cpp

@@ -1,5 +1,5 @@
 #include "gtest/gtest.h"
-
+#include "../line_search.h"
 /************************************************
  *  unit test of class Line_Search
  ***********************************************/
@@ -13,57 +13,183 @@
  *   - Line_Search::update_brent()
  *   - Line_Search::brent()
  */
+namespace ModuleBase
+{
+	void WARNING_QUIT(const std::string &file,const std::string &description) {return;}
+}
+
+// test of all cases of third_order()
+class Test_TO : public testing::Test
+{
+    protected:
+        std::vector<double> xnew_arr;
 
+        void SetUp()
+        {
+			Line_Search ls;
 
-#define private public
-#include "module_relax/relax_new/line_search.h"
+			double x,xnew,y,f;
 
-class LineSearchPrepare
-{
-public:
-	LineSearchPrepare(
-			bool restart_in,
-			double x_in,
-			double y_in,
-			double f_in,
-			double xnew_in,
-			double conv_thr_in):
-		restart(restart_in),
-		x(x_in),
-		y(y_in),
-		f(f_in),
-		xnew(xnew_in),
-		conv_thr(conv_thr_in)
-	{}
-	bool restart;
-	double x;
-	double y;
-	double f;
-	double xnew;
-	double conv_thr;
-};
+			// 3rd order, harmonic, dmove > 0
+			x=0; y=0; f=-2;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			x=1; y=0; f=2;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			// 3rd order, harmonic, dmove < 0
+			x=0; y=0; f=1;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			x=1; y=2; f=3;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			// 3rd order, harmonic, dmove > 4
+			x=0; y=0; f=-20;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			x=1; y=-9; f=-18;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			// 3rd order, anharmonic, use dmove1 & dmove
+			x=0; y=0; f=-1;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			x=1; y=2; f=3.5;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+
+			// 3rd order, anharmonic, use dmove2 & dmoveh
+			x=0; y=0; f=4.5;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
 
+			x=1; y=2; f=-1;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
 
-class LineSearchTest : public ::testing::TestWithParam<LineSearchPrepare>{};
+			// 3rd order, anharmonic, dmoveh > 4
+			x=0; y=0; f=-20;
+			ls.line_search(1,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
 
-TEST_P(LineSearchTest,LineSearch)
+			x=1; y=-5; f=-18;
+			ls.line_search(0,x,y,f,xnew,1e-10);
+			xnew_arr.push_back(xnew);
+        }
+};
+
+TEST_F(Test_TO, line_search)
 {
-	LineSearchPrepare lsp = GetParam();
-	Line_Search ls;
-	EXPECT_EQ(ls.ls_step,0);
-	bool test_conv = ls.line_search(lsp.restart,lsp.x,lsp.y,lsp.f,lsp.xnew,lsp.conv_thr);
-	EXPECT_EQ(ls.ls_step,1);
-	while (!test_conv)
+	std::vector<double> xnew_arr_ref =
+		{1,0.5,1,4,1,4,1,0.1180828963,1,0.8181818182,1,4};
+
+	for(int i=0;i<xnew_arr.size();i++)
 	{
-		test_conv = ls.line_search(false,lsp.x,lsp.y,lsp.f,lsp.xnew,lsp.conv_thr);
+		EXPECT_NEAR(xnew_arr[i],xnew_arr_ref[i],1e-8);
 	}
-	EXPECT_GE(ls.ls_step,3);
-	EXPECT_TRUE(test_conv);
 }
 
-INSTANTIATE_TEST_SUITE_P(LineSearch,LineSearchTest,::testing::Values(
-			// restart, x, y, f, xnew, conv_thr
-			LineSearchPrepare(true,5.0,100.1,-10.0,0.0,1e-6)
-			));
+class Test_LS : public testing::Test
+{
+    protected:
+        std::vector<double> xnew_arr;
+
+        void SetUp()
+        {
+			Line_Search ls;
+
+			double x=0,xnew=0;
+
+			// here are 150 random numbers as values of x,y,f
+			// try to catch as many cases as possible
+			std::vector<double> rand=
+			{
+				7.84824536,9.64663789,3.02069873,
+				11.26507127,0.57183349,13.78382791,
+				11.35073038,13.93731114,17.79133148,
+				8.21541546,14.93677637,18.98757025,
+				3.9381696,16.94282377,15.3640563,
+				7.42831671,17.3805471,8.80330788,
+				0.99259854,6.1560873,2.81682224,
+				8.53026114,6.09436657,11.7394269,
+				12.90193598,5.89789934,8.64853882,
+				4.73933146,3.36094493,14.25637065,
+				14.60564235,13.66375342,4.4094395,
+				13.24080597,6.94100136,6.74562183,
+				4.93984237,3.28646424,12.95371468,
+				2.28366581,14.10115138,17.89334777,
+				17.85486276,11.66796459,3.83858509,
+				17.67856229,14.09360901,6.32802805,
+				9.81252062,13.00909712,18.59789075,
+				2.20899305,17.91715464,17.65862859,
+				0.49912591,15.47188694,3.74374207,
+				14.36382216,3.95503455,9.02487212,
+				4.93351326,8.21473905,7.10799664,
+				6.13204507,1.85529643,5.98573821,
+				8.77475213,4.84374422,8.91737412,
+				12.26443836,16.89717106,19.53642954,
+				4.69604119,12.24565644,14.7098488,
+				12.98241239,8.19982363,19.52610301,
+				6.18040644,9.14778002,0.3568356,
+				7.09769476,19.18409854,15.39537538,
+				8.41229496,12.21441438,17.09138446,
+				10.10983535,10.93238563,13.22155721,
+				8.86644395,12.70139813,10.73434842,
+				11.82537801,2.14964817,14.59896678,
+				15.41267417,2.81137988,3.71229432,
+				1.83056217,7.41129002,1.37004508,
+				17.76889137,1.89905894,14.16419654,
+				4.33564906,9.08449031,3.62527869,
+				12.79424987,18.55812915,3.74804462,
+				2.75107002,2.60441846,7.82141378,
+				4.16003289,9.68131555,12.5484824,
+				9.68999296,9.7243542,18.39408735,
+				19.00070811,11.87098669,3.78418022,
+				6.1277818,10.78841329,5.24128999,
+				16.13326588,3.58595401,5.21059945,
+				19.06084549,0.5703917,9.66890009,
+				0.73642789,2.74387619,5.27688081,
+				14.07082298,9.87873532,10.62883574,
+				10.89594589,5.06857927,9.08512489,
+				8.75285552,12.71893686,9.90408215,
+				2.96173193,0.8821268,2.75896956,
+				18.05164767,17.20957441,8.86361389
+			};
 
-#undef private
+			int ind=0;
+			for(int i=0;i<50;i++)
+			{
+				bool restart = false;
+				if(i%10==0) restart = true;
+
+				ls.line_search(restart,rand[ind],rand[ind+1],rand[ind+2],xnew,1e-10);
+				ind = ind+3;
+
+				xnew_arr.push_back(xnew);
+			}
+        }
+};
+
+TEST_F(Test_LS, line_search)
+{
+	std::vector<double> xnew_arr_ref = {
+		8.84824536,11.84824536,11.5220486,1.94478562,-4.61632212,14.40861093,-11.8788378,23.60558634,21.64528566,-11.58587758,
+		15.60564235,18.60564235,-11.66208483,-3.02868731,22.1076108,17.32596135,-5.91956272,-12.99806209,0.03909330126,42.09321466,
+		5.93351326,8.93351326,14.06016625,19.24381082,-10.44075315,29.55515479,-7.42360546,8.9322714,11.04149536,13.50491613,
+		9.86644395,12.86644395,16.63592206,-25.33366183,49.64554977,-0.2852472955,29.71145149,-17.33528968,6.97795863,20.7499131,
+		20.00070811,23.00070811,36.14423404,24.91600471,-35.91240731,40.73961316,4.54619171,4.46667478,-8.62051525,48.23147915
+	};
+
+	for(int i=0;i<xnew_arr.size();i++)
+	{
+		EXPECT_NEAR(xnew_arr[i],xnew_arr_ref[i],1e-8);
+	}	
+}