add unit test for class Numerical_Nonlocal_Lm (#2010)

* add unit test for class Numerical_Nonlocal_Lm

* enable __MPI for orbital_equal_test

* add comment for the unit test of Numerical_Nonlocal_Lm

Author: jinzx10

source/module_orbital/ORB_nonlocal_lm.cpp

@@ -63,6 +63,14 @@ void Numerical_Nonlocal_Lm::freemem(void)
 	delete[] this->dbeta_uniform;
 	delete[] this->k_radial;
 	delete[] this->beta_k;
+
+    r_radial = nullptr;
+    rab = nullptr;
+    beta_r = nullptr;
+    beta_uniform = nullptr;
+    dbeta_uniform = nullptr;
+    k_radial = nullptr;
+    beta_k = nullptr;
 }
 
 Numerical_Nonlocal_Lm& Numerical_Nonlocal_Lm::operator=
@@ -73,6 +81,7 @@ Numerical_Nonlocal_Lm& Numerical_Nonlocal_Lm::operator=
 	this->label = nol.label;
 	this->index_atom_type = nol.index_atom_type;
 	this->angular_momentum_l = nol.angular_momentum_l;
+    this->index_proj = nol.index_proj;
 
 	this->nr = nol.nr;
 	this->nk = nol.nk;
@@ -167,6 +176,14 @@ void Numerical_Nonlocal_Lm::set_NL_proj(
 	return;
 }
 
+/*
+// extra_uniform currently does not work, because
+// beta[ir] = this->beta_r[ir]/r_radial[ir];
+// does not work for ir==0, and this formula is not stable for small r.
+//
+// If one really needs beta (in what circumstance?), one should do
+// extrapolation to reach r=0.
+
 void Numerical_Nonlocal_Lm::extra_uniform(const double &dr_uniform_in)
 {
 	assert(dr_uniform_in>0.0);
@@ -226,7 +243,7 @@ void Numerical_Nonlocal_Lm::extra_uniform(const double &dr_uniform_in)
 	delete [] tmp1;
 	return;
 }
-
+*/
 
 void Numerical_Nonlocal_Lm::get_kradial(void)
 {

source/module_orbital/ORB_nonlocal_lm.h

@@ -46,6 +46,7 @@ class Numerical_Nonlocal_Lm
 	const double* getBeta_k() const { return this->beta_k; }
 	const double& getBeta_k(const int &ik) const { return this->beta_k[ik]; }
 
+    // enables deep copy
 	Numerical_Nonlocal_Lm& operator= (const Numerical_Nonlocal_Lm& nol );
 
 	void set_NL_proj(
@@ -66,7 +67,7 @@ class Numerical_Nonlocal_Lm
 
 	void freemem(void);
 	void renew(void);
-	void extra_uniform(const double &dr_uniform);
+	//void extra_uniform(const double &dr_uniform);
 	void get_kradial(void);
 
 	std::string label;

source/module_orbital/test/1_snap_equal_test.cpp

@@ -1,5 +1,6 @@
 #include<gtest/gtest.h>
 #include"ORB_unittest.h"
+#include "module_base/global_variable.h"
 
 //Test whether the 2-center-int results
 // and its derivative from two clases are equal. 
@@ -69,4 +70,23 @@ TEST_F(test_orb, equal_test)
 			}
 		}
 	}
-}
+}
+
+int main(int argc, char **argv)
+{
+
+#ifdef __MPI
+    MPI_Init(&argc, &argv);
+    MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC);
+    MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK);
+#endif
+    testing::InitGoogleTest(&argc, argv);
+    int result = RUN_ALL_TESTS();
+
+#ifdef __MPI
+    MPI_Finalize();
+#endif
+
+    return result;
+}
+

source/module_orbital/test/CMakeLists.txt

@@ -1,4 +1,3 @@
-remove_definitions(-D__MPI)
 remove_definitions(-D__EXX)
 
 list(APPEND depend_files
@@ -46,3 +45,37 @@ AddTest(
 )
 install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests)
 install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+
+AddTest(
+    TARGET ORB_nonlocal_lm_test
+    SOURCES ORB_nonlocal_lm_test.cpp
+        ../ORB_nonlocal_lm.cpp
+    LIBS ${math_libs} device base
+)
+
+#AddTest(
+#    TARGET ORB_read_test
+#    SOURCES ORB_read_test.cpp
+#        ${depend_files}
+#        ../../module_base/parallel_reduce.cpp
+#        ../../module_base/parallel_global.cpp
+#        ../../module_base/parallel_common.cpp
+#        ../../module_cell/parallel_kpoints.cpp
+#    LIBS ${math_libs} device
+#)
+#
+#AddTest(
+#    TARGET ORB_atomic_lm_test
+#    SOURCES ORB_atomic_lm_test.cpp
+#        ${depend_files}
+#        ../../module_base/parallel_reduce.cpp
+#        ../../module_base/parallel_global.cpp
+#        ../../module_base/parallel_common.cpp
+#        ../../module_cell/parallel_kpoints.cpp
+#    LIBS ${math_libs} device
+#)
+
+install(DIRECTORY lcao_H2O DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+install(DIRECTORY lcao_H2O DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests)
+