Merge pull request #634 from maki49/hybrid_force

Test: add the unit test of module_orbital

Author: caic99

source/module_md/test/CMakeLists.txt

@@ -42,18 +42,21 @@ list(APPEND depend_files
 
 AddTest(
   TARGET md_LJ_pot
+  LIBS ${math_libs}
   SOURCES LJ_pot_test.cpp  
   ${depend_files}
 )
 
 AddTest(
   TARGET md_func
+  LIBS ${math_libs}
   SOURCES MD_func_test.cpp  
   ${depend_files}
 )
 
 AddTest(
   TARGET md_fire
+  LIBS ${math_libs}
   SOURCES FIRE_test.cpp
   ../verlet.cpp
   ../FIRE.cpp
@@ -62,6 +65,7 @@ AddTest(
 
 AddTest(
   TARGET md_nve
+  LIBS ${math_libs}
   SOURCES NVE_test.cpp
   ../verlet.cpp
   ../NVE.cpp
@@ -70,6 +74,7 @@ AddTest(
 
 AddTest(
   TARGET md_nvt_ads
+  LIBS ${math_libs}
   SOURCES NVT_ADS_test.cpp
   ../verlet.cpp
   ../NVT_ADS.cpp
@@ -78,6 +83,7 @@ AddTest(
 
 AddTest(
   TARGET md_nvt_nhc
+  LIBS ${math_libs}
   SOURCES NVT_NHC_test.cpp
   ../verlet.cpp
   ../NVT_NHC.cpp
@@ -86,6 +92,7 @@ AddTest(
 
 AddTest(
   TARGET md_msst
+  LIBS ${math_libs}
   SOURCES MSST_test.cpp
   ../verlet.cpp
   ../MSST.cpp
@@ -94,6 +101,7 @@ AddTest(
 
 AddTest(
   TARGET md_lgv
+  LIBS ${math_libs}
   SOURCES Langevin_test.cpp
   ../verlet.cpp
   ../Langevin.cpp

source/module_orbital/CMakeLists.txt

@@ -13,3 +13,9 @@ add_library(
     ORB_table_beta.cpp
     ORB_table_phi.cpp
 )
+
+set(CMAKE_CXX_STANDARD_REQUIRED ON) 
+IF (BUILD_TESTING)
+  set(CMAKE_CXX_STANDARD 14)
+  add_subdirectory(test)
+endif()

source/module_orbital/test/1_snap_equal_test.cpp

@@ -0,0 +1,72 @@
+#include<gtest/gtest.h>
+#include"ORB_unittest.h"
+
+//Test whether the 2-center-int results
+// and its derivative from two clases are equal. 
+//	- ORB_gen_table::snap_psipsi(job=0) and Center2_Orb::Orb11::cal_overlap
+// - ORB_gen_table::snap_psipsi(job=1) and Center2_Orb::Orb11::cal_grad_overlap
+TEST_F(test_orb, equal_test)
+{
+	
+	this->set_center2orbs();
+	//equal test
+	//orb
+	double olm_0[1] = { 0 };
+	double olm_1[3] = { 0,0,0 };
+	//center2orb
+    double clm_0 = 0;
+	ModuleBase::Vector3<double> clm_1;
+
+	//test parameters
+	const double rmax = 5; //Ry
+	srand((unsigned)time(NULL));
+    ModuleBase::Vector3<double> R1(0, 0, 0);
+	ModuleBase::Vector3<double> R2(randr(rmax), randr(rmax), randr(rmax));
+	std::cout << "random R2=(" << R2.x << "," << R2.y << "," << R2.z << ")" << std::endl;
+	ModuleBase::Vector3<double> dR = ModuleBase::Vector3<double>(0.001, 0.001, 0.001);
+    //4. calculate overlap and grad_overlap by both methods
+	int T1 = 0;
+	
+	for (int T2 = 0;T2 < ORB.get_ntype();++T2)
+	{
+		for (int L1 = 0;L1 < ORB.Phi[T1].getLmax();++L1)
+		{
+			for (int N1 = 0;N1 < ORB.Phi[T1].getNchi(L1);++N1)
+			{
+				for (int L2 = 0;L2 < ORB.Phi[T2].getLmax();++L2)
+				{
+					for (int N2 = 0;N2 < ORB.Phi[T2].getNchi(L2);++N2)
+					{
+						for (int m1 = 0;m1 < 2 * L1 + 1;++m1)
+						{
+							for (int m2 = 0;m2 < 2 * L2 + 1;++m2)
+							{
+								OGT.snap_psipsi(
+									ORB, olm_0, 0, 'S',
+									R1, T1, L1, m1, N1,
+									R2, T2, L2, m2, N2,
+									1, NULL);
+								OGT.snap_psipsi(
+									ORB, olm_1, 1, 'S',
+									R1, T1, L1, m1, N1,
+									R2, T2, L2, m2, N2,
+									1, NULL);
+								//std::cout << this->mock_center2_orb11[T1][T2][L1][N1][L2][N2]->cal_overlap(R1, R2, m1, m2);
+								clm_0 =
+									test_center2_orb11[T1][T2][L1][N1][L2][N2]->cal_overlap(R1, R2, m1, m2);
+								clm_1 =
+									test_center2_orb11[T1][T2][L1][N1][L2][N2]->cal_grad_overlap(R1, R2, m1, m2);
+								EXPECT_NEAR(olm_0[0], clm_0, 1e-10);
+								EXPECT_NEAR(olm_1[0], clm_1.x, 1e-10);
+								EXPECT_NEAR(olm_1[1], clm_1.y, 1e-10);
+								EXPECT_NEAR(olm_1[2], clm_1.z, 1e-10);
+								ModuleBase::GlobalFunc::ZEROS(olm_1, 3);
+							}
+						}
+					}
+
+				}
+			}
+		}
+	}
+}

source/module_orbital/test/CMakeLists.txt

@@ -0,0 +1,46 @@
+remove_definitions(-D__MPI)
+
+list(APPEND depend_files
+ ../../module_base/math_integral.cpp
+  ../../module_base/math_sphbes.cpp
+  ../../module_base/math_polyint.cpp
+  ../../module_base/math_ylmreal.cpp
+  ../../module_base/ylm.cpp
+  ../../module_base/memory.cpp
+  ../../module_base/complexarray.cpp
+  ../../module_base/complexmatrix.cpp
+  ../../module_base/matrix.cpp
+  ../../module_base/realarray.cpp
+  ../../module_base/intarray.cpp
+  ../../module_base/sph_bessel.cpp
+  ../../module_base/sph_bessel_recursive-d1.cpp
+  ../../module_base/sph_bessel_recursive-d2.cpp
+  ../../module_base/tool_title.cpp
+  ../../module_base/tool_quit.cpp
+  ../../module_base/tool_check.cpp
+  ../../module_base/timer.cpp
+  ../../module_base/mathzone_add1.cpp
+  ../../module_base/global_variable.cpp
+  ../../module_base/global_function.cpp
+  ../../module_base/global_file.cpp
+  ../ORB_control.cpp
+  ../ORB_read.cpp
+  ../ORB_atomic.cpp
+  ../ORB_atomic_lm.cpp
+  ../ORB_nonlocal.cpp
+  ../ORB_nonlocal_lm.cpp
+  ../ORB_gaunt_table.cpp
+  ../ORB_table_beta.cpp
+  ../ORB_table_phi.cpp
+  ../ORB_table_alpha.cpp
+  ../ORB_gen_tables.cpp
+  ../../src_lcao/center2_orb-orb11.cpp
+  )
+AddTest(
+  TARGET orbital_equal_test
+  LIBS ${math_libs}
+  SOURCES 1_snap_equal_test.cpp ORB_unittest.cpp
+  ${depend_files}
+)
+install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests)
+install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

tests/module_orb/GaAs/As_dojo.orb renamed to source/module_orbital/test/GaAs/As_dojo.orb

@@ -5,8 +5,10 @@
 #==========================
 CPLUSPLUS     = icpc
 CPLUSPLUS_MPI = icpc 
-FFTW_DIR = /home/liwenfei/codes/FFTW3
+FFTW_DIR = /home/fortneu49/soft/fftw-3.3.8
 OBJ_DIR = orb_obj
+GTEST_DIR = /usr/local/lib
+GMOCK_DIR = /usr/local/lib
 NP      = 1
 
 #==========================
@@ -20,7 +22,7 @@ FFTW_LIB         = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
 #==========================
 # LIBS and INCLUDES
 #==========================
-LIBS = -lifcore -lm -lpthread ${FFTW_LIB}
+LIBS = -lifcore -lm -lpthread ${FFTW_LIB} ${GTEST_DIR}/libgtest.a ${GMOCK_DIR}/libgmock.a
 
 #==========================
 # OPTIMIZE OPTIONS
@@ -29,13 +31,14 @@ INCLUDES = -I. -Icommands -I${FFTW_INCLUDE_DIR}
 
 # -pedantic turns off more extensions and generates more warnings
 # -xHost generates instructions for the highest instruction set available on the compilation host processor
-OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -Werror -Wall -pedantic -g
+OPTS = ${INCLUDES} -Ofast -std=c++14 -simd -march=native -m64 -qopenmp -Werror -Wall -pedantic -g
 
 include Makefile.Objects
 
 VPATH=../../../source/module_base\
 :../../../source/src_global\
 :../../../source/module_orbital\
+:../../../source/src_lcao\
 :./\
 
 #==========================
@@ -46,6 +49,8 @@ HONG= -DMETIS -DMKL_ILP64 -D__NORMAL -D__ORBITAL ${HONG_FFTW}
 FP_OBJS_0=main.o\
 $(OBJS_BASE)\
 $(OBJS_ORBITAL)\
+$(OBJS_CTO)\
+$(OBJS_TEST)\
 
 FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})
 
@@ -60,7 +65,7 @@ init :
 	@ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi
 	@ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi
 
-serial : ${FP_OBJS} 
+serial : ${FP_OBJS}
 	${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x 
 
 #==========================

tests/module_orb/GaAs/Ga_dojo.orb renamed to source/module_orbital/test/GaAs/Ga_dojo.orb

@@ -39,4 +39,10 @@ ORB_table_beta.o\
 ORB_table_phi.o\
 ORB_table_alpha.o\
 ORB_gen_tables.o\
-ORB_unittest.o\
+
+OBJS_CTO=center2_orb-orb11.o\
+
+OBJS_TEST=ORB_unittest.o\
+1_snap_equal_test.o\
+#2_snap_finite_diff_test.o\
+#3_center2_finite_diff_test.o\