Test: add UT for class atom_pseudo (#1919)

Author: hongriTianqi

source/module_cell/test/CMakeLists.txt

@@ -1,8 +1,9 @@
-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 cell_read_pp
   LIBS ${math_libs} base device
@@ -16,6 +17,20 @@ AddTest(
 
 )
 
+AddTest(
+  TARGET cell_atom_pseudo
+  LIBS ${math_libs} base device
+  SOURCES atom_pseudo_test.cpp ../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/parallel_kpoints.cpp ../../src_parallel/parallel_global.cpp ../../src_parallel/parallel_common.cpp ../../module_io/output.cpp
+)
+
+install(FILES bcast_atom_pseudo_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+find_program(BASH bash)
+
+add_test(NAME cell_bcast_atom_pseudo_test
+      COMMAND ${BASH} bcast_atom_pseudo_test.sh
+      WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+)
+
 AddTest(
   TARGET klist_test
   LIBS ${math_libs} base device
@@ -25,6 +40,3 @@ AddTest(
   ../../module_io/output.cpp ../module_symmetry/symm_other.cpp
   ../module_symmetry/symmetry_basic.cpp ../module_symmetry/symmetry.cpp
 )
-
-install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-

source/module_cell/test/atom_pseudo_test.cpp

@@ -0,0 +1,90 @@
+#include "gtest/gtest.h"
+#include "gmock/gmock.h"
+#include<streambuf>
+#ifdef __MPI
+#include "mpi.h"
+#endif
+
+/************************************************
+ *  unit test of Atom_pseudo
+ ***********************************************/
+
+/**
+ * - Tested Functions:
+ *   - Atom_pseudo
+ *   - ~Atom_pseudo
+ */
+
+#define private public
+#include "module_cell/read_pp.h"
+#include "module_cell/pseudo_nc.h"
+#include "module_cell/atom_pseudo.h"
+
+class AtomPseudoTest : public testing::Test
+{
+protected:
+	std::unique_ptr<Pseudopot_upf> upf{new Pseudopot_upf};
+	std::unique_ptr<pseudo_nc> ncpp{new pseudo_nc};
+	std::unique_ptr<Atom_pseudo> atom_pseudo{new Atom_pseudo};
+};
+
+TEST_F(AtomPseudoTest, SetDSo)
+{
+	std::ifstream ifs;
+	ifs.open("./support/C.upf");
+	GlobalV::PSEUDORCUT = 15.0;
+	upf->read_pseudo_upf201(ifs);
+	atom_pseudo->set_pseudo_nc(*upf);
+	ifs.close();
+	EXPECT_EQ(atom_pseudo->nh,14);
+	EXPECT_TRUE(atom_pseudo->has_so);
+	ModuleBase::ComplexMatrix d_so_in(atom_pseudo->nh*2,atom_pseudo->nh*2);
+	int nproj = 6;
+	int nproj_soc = 4;
+	bool has_so = 1;
+	GlobalV::NSPIN = 4;
+	atom_pseudo->set_d_so(d_so_in,nproj,nproj_soc,has_so);
+	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).real(),1e-8,1e-7);
+	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).imag(),1e-8,1e-7);
+	GlobalV::LSPINORB = 1;
+	atom_pseudo->set_d_so(d_so_in,nproj,nproj_soc,has_so);
+	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).real(),1e-8,1e-7);
+	EXPECT_NEAR(atom_pseudo->d_so(0,0,0).imag(),1e-8,1e-7);
+}
+
+#ifdef __MPI
+TEST_F(AtomPseudoTest, BcastAtomPseudo)
+{
+	if(GlobalV::MY_RANK==0)
+	{
+		std::ifstream ifs;
+		ifs.open("./support/C.upf");
+		GlobalV::PSEUDORCUT = 15.0;
+		upf->read_pseudo_upf201(ifs);
+		atom_pseudo->set_pseudo_nc(*upf);
+		ifs.close();
+	}
+	atom_pseudo->bcast_atom_pseudo();
+	if(GlobalV::MY_RANK!=0)
+	{
+		EXPECT_EQ(atom_pseudo->nbeta,6);
+		EXPECT_EQ(atom_pseudo->nchi,3);
+		EXPECT_DOUBLE_EQ(atom_pseudo->rho_atc[0],8.7234550809E-01);
+	}
+}
+
+int main(int argc, char **argv)
+{
+	MPI_Init(&argc, &argv);
+	testing::InitGoogleTest(&argc, argv);
+
+	MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC);
+	MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK);
+	int result = RUN_ALL_TESTS();
+	
+	MPI_Finalize();
+	
+	return result;
+}
+#endif
+#undef private

source/module_cell/test/bcast_atom_pseudo_test.sh

@@ -0,0 +1,13 @@
+#!/bin/bash
+
+np=`cat /proc/cpuinfo | grep "cpu cores" | uniq| awk '{print $NF}'`
+echo "nprocs in this machine is $np"
+
+for i in 4;do
+    if [[ $i -gt $np ]];then
+        continue
+    fi
+    echo "TEST in parallel, nprocs=$i"
+    mpirun -np $i ./cell_atom_pseudo
+    break    
+done

source/module_cell/test/klist_test.cpp

@@ -1,4 +1,7 @@
+#include<iostream>
 #include "gtest/gtest.h"
+#define private public
+#include "../klist.h"
 #include "module_elecstate/magnetism.h"
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_cell/atom_pseudo.h"
@@ -10,7 +13,6 @@
 #include "src_parallel/parallel_kpoints.h"
 #include "module_io/berryphase.h"
 #include "module_orbital/ORB_gaunt_table.h"
-#include<iostream>
 
 bool berryphase::berry_phase_flag=0;
 
@@ -55,8 +57,6 @@ namespace GlobalC
  *     - setup kup and kdw after vc (different spin cases)
  */
 
-#define private public
-#include "module_cell/klist.h"
 
 class KlistTest : public testing::Test
 {