Refactor:Move the relaxation part of the ucell function (#5767)

* udpate ucell cell-relax * change funcion setup ucell after vc * [pre-commit.ci lite] apply automatic fixes * fix bug in relax test * [pre-commit.ci lite] apply automatic fixes * add namespace for unitcell * add unittest for the setcell_after_vc --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Dec 28, 2024 · 5e8bc21 · 5e8bc21
1 parent 68735ed
commit 5e8bc21
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Showing 20 changed files with 455 additions and 373 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -187,6 +187,7 @@ OBJS_CELL=atom_pseudo.o\
     klist.o\
     cell_index.o\
     check_atomic_stru.o\
+    update_cell.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
         deepks_force.o\

diff --git a/source/module_cell/CMakeLists.txt b/source/module_cell/CMakeLists.txt
@@ -23,6 +23,7 @@ add_library(
     parallel_kpoints.cpp
     cell_index.cpp
     check_atomic_stru.cpp
+    update_cell.cpp
 )
 
 if(ENABLE_COVERAGE)

diff --git a/source/module_cell/test/CMakeLists.txt b/source/module_cell/test/CMakeLists.txt
@@ -103,7 +103,7 @@ add_test(NAME cell_parallel_kpoints_test
 AddTest(
   TARGET cell_unitcell_test
   LIBS parameter  ${math_libs} base device cell_info  symmetry
-  SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../module_elecstate/cal_ux.cpp
+  SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../module_elecstate/cal_ux.cpp ../update_cell.cpp
 
 )
 
@@ -122,7 +122,8 @@ AddTest(
 AddTest(
   TARGET cell_unitcell_test_setupcell
   LIBS parameter  ${math_libs} base device cell_info 
-  SOURCES unitcell_test_setupcell.cpp ../../module_io/output.cpp
+  SOURCES unitcell_test_setupcell.cpp ../../module_io/output.cpp 
+  ../../module_cell/update_cell.cpp
 )
 
 add_test(NAME cell_unitcell_test_parallel

diff --git a/source/module_cell/test/prepare_unitcell.h b/source/module_cell/test/prepare_unitcell.h
@@ -109,7 +109,7 @@ class UcellTestPrepare
 		ucell->latvec.e13 = this->latvec[2];
 		ucell->latvec.e21 = this->latvec[3];
 		ucell->latvec.e22 = this->latvec[4];
-	       	ucell->latvec.e23 = this->latvec[5];
+	    ucell->latvec.e23 = this->latvec[5];
 		ucell->latvec.e31 = this->latvec[6];
 		ucell->latvec.e32 = this->latvec[7];
 		ucell->latvec.e33 = this->latvec[8];

diff --git a/source/module_cell/test/support/mock_unitcell.cpp b/source/module_cell/test/support/mock_unitcell.cpp
@@ -63,8 +63,6 @@ void UnitCell::print_stru_file(const std::string& fn,
                                const bool& dpks_desc,
                                const int& iproc) const {}
 void UnitCell::check_dtau() {}
-void UnitCell::setup_cell_after_vc(std::ofstream& log) {}
-void UnitCell::remake_cell() {}
 void UnitCell::cal_nwfc(std::ofstream& log) {}
 void UnitCell::cal_meshx() {}
 void UnitCell::cal_natomwfc(std::ofstream& log) {}

diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp
@@ -3,14 +3,14 @@
 #define private public
 #include "module_parameter/parameter.h"
 #undef private
-#include "module_cell/unitcell.h"
 #include "module_elecstate/cal_ux.h"
 #include "module_elecstate/read_pseudo.h"
 
 #include "memory"
 #include "module_base/global_variable.h"
 #include "module_base/mathzone.h"
 #include "prepare_unitcell.h"
+#include "module_cell/update_cell.h"
 #include <streambuf>
 #include <valarray>
 #include <vector>
@@ -346,7 +346,7 @@ TEST_F(UcellTest, RemakeCell)
         ucell->latvec.e32 = 0.00;
         ucell->latvec.e33 = 10.0;
         ucell->latName = latname_in[i];
-        ucell->remake_cell();
+        unitcell::remake_cell(ucell->lat);
         if (latname_in[i] == "sc")
         {
             double celldm
@@ -591,7 +591,7 @@ TEST_F(UcellDeathTest, RemakeCellWarnings)
         ucell->latvec.e33 = 10.0;
         ucell->latName = latname_in[i];
         testing::internal::CaptureStdout();
-        EXPECT_EXIT(ucell->remake_cell(), ::testing::ExitedWithCode(1), "");
+        EXPECT_EXIT(unitcell::remake_cell(ucell->lat), ::testing::ExitedWithCode(1), "");
         std::string output = testing::internal::GetCapturedStdout();
         if (latname_in[i] == "none")
         {

diff --git a/source/module_cell/test/unitcell_test_setupcell.cpp b/source/module_cell/test/unitcell_test_setupcell.cpp
@@ -11,7 +11,7 @@
 #include<valarray>
 #include <streambuf>
 #include "prepare_unitcell.h"
-
+#include "module_cell/update_cell.h"
 #ifdef __LCAO
 #include "module_basis/module_ao/ORB_read.h"
 InfoNonlocal::InfoNonlocal(){}
@@ -145,8 +145,47 @@ TEST_F(UcellTest,SetupCellAfterVC)
 	ucell->ntype = 2;
 	delete[] ucell->magnet.start_magnetization;
 	ucell->magnet.start_magnetization = new double[ucell->ntype];
+
+
 	ucell->setup_cell(fn,ofs_running);
-	ucell->setup_cell_after_vc(ofs_running);
+	ucell->lat0 = 1.0;
+	ucell->latvec.Zero();
+	ucell->latvec.e11 = 10.0;
+	ucell->latvec.e22 = 10.0;
+	ucell->latvec.e33 = 10.0;
+	for (int i =0;i<ucell->ntype;i++)
+	{
+		ucell->atoms[i].na = 1;
+		ucell->atoms[i].taud.resize(ucell->atoms[i].na);
+		ucell->atoms[i].tau.resize(ucell->atoms[i].na);
+		ucell->atoms[i].taud[0].x = 0.1;
+		ucell->atoms[i].taud[0].y = 0.1;
+		ucell->atoms[i].taud[0].z = 0.1;
+	}
+
+	unitcell::setup_cell_after_vc(*ucell,ofs_running);
+	EXPECT_EQ(ucell->lat0_angstrom,0.529177);
+	EXPECT_EQ(ucell->tpiba,ModuleBase::TWO_PI);
+	EXPECT_EQ(ucell->tpiba2,ModuleBase::TWO_PI*ModuleBase::TWO_PI);
+	EXPECT_EQ(ucell->a1.x ,10.0);
+	EXPECT_EQ(ucell->a2.y ,10.0);
+	EXPECT_EQ(ucell->a3.z ,10.0);
+	EXPECT_EQ(ucell->omega,1000.0);
+	EXPECT_EQ(ucell->GT.e11,0.1);
+	EXPECT_EQ(ucell->GT.e22,0.1);
+	EXPECT_EQ(ucell->GT.e33,0.1);
+	EXPECT_EQ(ucell->G.e11,0.1);
+	EXPECT_EQ(ucell->G.e22,0.1);
+	EXPECT_EQ(ucell->G.e33,0.1);
+
+	for (int it = 0; it < ucell->ntype; it++) {
+        Atom* atom = &ucell->atoms[it];
+        for (int ia = 0; ia < atom->na; ia++) {
+            EXPECT_EQ(atom->tau[ia].x,1);
+			EXPECT_EQ(atom->tau[ia].y,1);
+			EXPECT_EQ(atom->tau[ia].z,1);
+        }
+    }
 	ofs_running.close();
 	remove("setup_cell.tmp");
 }