remove the bug in the relax_old for it didn't run update_pos

Author: A-006

source/module_cell/update_cell.cpp

@@ -384,6 +384,12 @@ void periodic_boundary_adjustment(Atom* atoms,
     // first adjust direct coordinates,
     // then update them into cartesian coordinates,
     //----------------------------------------------
+    for (int i=0;i<ntype;i++) {
+        Atom* atom = &atoms[i];
+        for (int j=0;j<atom->na;j++) {
+            printf("the taud is %f %f %f\n",atom->taud[j].x,atom->taud[j].y,atom->taud[j].z);
+        }
+    }
     for (int it = 0; it < ntype; it++) {
         Atom* atom = &atoms[it];
         for (int ia = 0; ia < atom->na; ia++) {

source/module_relax/relax_old/ions_move_sd.cpp

@@ -55,6 +55,8 @@ void Ions_Move_SD::start(UnitCell& ucell, const ModuleBase::matrix& force, const
 
     if (istep == 1 || etot_in <= energy_saved)
     {
+        printf("in cheak_converged");
+        printf("pos[0]: %f\n", pos[0]);
         energy_saved = etot_in;
         for (int i = 0; i < dim; i++)
             pos_saved[i] = pos[i];

source/module_relax/relax_old/test/for_test.h

@@ -81,7 +81,9 @@ Atom::Atom()
 {
     na = 2;
     tau.resize(na);
+    dis.resize(na);
     mbl.resize(na);
+    taud.resize(na);
 }
 Atom::~Atom()
 {

source/module_relax/relax_old/test/ions_move_bfgs_test.cpp

@@ -1,11 +1,9 @@
 #include "for_test.h"
-#include "gmock/gmock.h"
-#define private public
-#include "module_parameter/parameter.h"
-#undef private
 #include "gtest/gtest.h"
+#include "gmock/gmock.h"
 #define private public
 #define protected public
+#include "module_parameter/parameter.h"
 #include "module_relax/relax_old/ions_move_basic.h"
 #include "module_relax/relax_old/ions_move_bfgs.h"
 #undef private
@@ -109,7 +107,7 @@ TEST_F(IonsMoveBFGSTest, StartCase2)
     // Call the function being tested
     bfgs.allocate();
     GlobalV::ofs_running.open("log");
-    bfgs.start(ucell, force, energy_in);
+    EXPECT_EXIT(bfgs.start(ucell, force, energy_in) , ::testing::ExitedWithCode(1), "");
     GlobalV::ofs_running.close();
 
     // Check the results

source/module_relax/relax_old/test/ions_move_cg_test.cpp

@@ -38,7 +38,22 @@ class IonsMoveCGTest : public ::testing::Test
     {
         // Clean up after each test
     }
-
+    void setupucell(UnitCell& ucell)
+    {
+        for (int it = 0; it < ucell.ntype; it++)
+        {
+            Atom* atom = &ucell.atoms[it];
+            for (int ia = 0; ia < atom->na; ia++)
+            {
+                for (int ik = 0; ik < 3; ++ik)
+                {
+                    atom->tau[ia][ik] = 1;
+                    atom->mbl[ia][ik] = 1;
+                }
+            }
+        }
+        ucell.lat.GT.Zero();
+    }
     Ions_Move_CG im_cg;
 };
 
@@ -82,6 +97,7 @@ TEST_F(IonsMoveCGTest, TestStartConverged)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = true;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     double etot = 0.0;
 
@@ -118,6 +134,7 @@ TEST_F(IonsMoveCGTest, TestStartSd)
     Ions_Move_Basic::relax_method = "cg_bfgs";
     Ions_Move_CG::RELAX_CG_THR = 100.0;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.01;
     double etot = 0.0;
@@ -151,6 +168,7 @@ TEST_F(IonsMoveCGTest, TestStartTrialGoto)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = false;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.1;
     double etot = 0.0;
@@ -189,6 +207,7 @@ TEST_F(IonsMoveCGTest, TestStartTrial)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = false;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.01;
     double etot = 0.0;
@@ -226,6 +245,7 @@ TEST_F(IonsMoveCGTest, TestStartNoTrialGotoCase1)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = false;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.1;
     double etot = 0.0;
@@ -265,6 +285,7 @@ TEST_F(IonsMoveCGTest, TestStartNoTrialGotoCase2)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = false;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.01;
     double etot = 0.0;
@@ -303,6 +324,7 @@ TEST_F(IonsMoveCGTest, TestStartNoTrial)
     Ions_Move_Basic::istep = 1;
     Ions_Move_Basic::converged = false;
     UnitCell ucell;
+    setupucell(ucell);
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 0.01;
     double etot = 0.0;

source/module_relax/relax_old/test/ions_move_sd_test.cpp

@@ -119,6 +119,18 @@ TEST_F(IonsMoveSDTest, TestStartNotConverged)
     ModuleBase::matrix force(2, 3);
     force(0, 0) = 1.0;
     double etot = 0.0;
+    for (int it = 0; it < ucell.ntype; it++)
+    {
+        Atom* atom = &ucell.atoms[it];
+        for (int ia = 0; ia < atom->na; ia++)
+        {
+            for (int ik = 0; ik < 3; ++ik)
+            {
+                atom->tau[ia][ik] = (ik + 1)/3;
+                atom->mbl[ia][ik] = 1;
+            }
+        }
+    }
 
     // call function
     GlobalV::ofs_running.open("log");
@@ -139,11 +151,11 @@ TEST_F(IonsMoveSDTest, TestStartNotConverged)
     EXPECT_DOUBLE_EQ(Ions_Move_Basic::largest_grad, 1.0);
     EXPECT_DOUBLE_EQ(im_sd.energy_saved, 0.0);
     EXPECT_DOUBLE_EQ(im_sd.pos_saved[0], -1.0);
-    EXPECT_DOUBLE_EQ(im_sd.pos_saved[1], 10.0);
-    EXPECT_DOUBLE_EQ(im_sd.pos_saved[2], 20.0);
-    EXPECT_DOUBLE_EQ(im_sd.pos_saved[3], 30.0);
-    EXPECT_DOUBLE_EQ(im_sd.pos_saved[4], 40.0);
-    EXPECT_DOUBLE_EQ(im_sd.pos_saved[5], 50.0);
+    EXPECT_DOUBLE_EQ(im_sd.pos_saved[1], 0.0);
+    EXPECT_DOUBLE_EQ(im_sd.pos_saved[2], 10.0);
+    EXPECT_DOUBLE_EQ(im_sd.pos_saved[3], 0.0);
+    EXPECT_DOUBLE_EQ(im_sd.pos_saved[4], 0.0);
+    EXPECT_DOUBLE_EQ(im_sd.pos_saved[5], 10.0);
     EXPECT_DOUBLE_EQ(im_sd.grad_saved[0], -1.0);
     EXPECT_DOUBLE_EQ(im_sd.grad_saved[1], 0.0);
     EXPECT_DOUBLE_EQ(im_sd.grad_saved[2], 0.0);