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Test: add unit test for class LCAO_Orbitals (#2037)
* LCAO_Orbitals unit test first commit * LCAO_Orbitals unit test finished
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‎source/module_orbital/test/CMakeLists.txt‎

Lines changed: 10 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -57,24 +57,18 @@ AddTest(
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AddTest(
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TARGET ORB_atomic_lm_test
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SOURCES ORB_atomic_lm_test.cpp
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${depend_files}
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../../module_base/parallel_reduce.cpp
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../../module_base/parallel_global.cpp
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../../module_base/parallel_common.cpp
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../../module_cell/parallel_kpoints.cpp
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LIBS ${math_libs} device
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../ORB_atomic_lm.cpp
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LIBS ${math_libs} device base
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)
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#AddTest(
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# TARGET ORB_read_test
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# SOURCES ORB_read_test.cpp
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# ${depend_files}
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# ../../module_base/parallel_reduce.cpp
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# ../../module_base/parallel_global.cpp
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# ../../module_base/parallel_common.cpp
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# ../../module_cell/parallel_kpoints.cpp
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# LIBS ${math_libs} device
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#)
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AddTest(
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TARGET ORB_read_test
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SOURCES ORB_read_test.cpp
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../ORB_read.cpp
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../ORB_atomic.cpp
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../ORB_atomic_lm.cpp
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LIBS ${math_libs} device base
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)
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install(DIRECTORY lcao_H2O DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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install(DIRECTORY lcao_H2O DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests)

‎source/module_orbital/test/ORB_read_test.cpp‎

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#include <fstream>
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#include "gtest/gtest.h"
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#include "module_base/global_variable.h"
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#include "module_orbital/ORB_atomic.h"
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#include "module_orbital/ORB_atomic_lm.h"
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#define private public
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#include "module_orbital/ORB_read.h"
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#undef private
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#ifdef __MPI
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#include <mpi.h>
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#endif
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/***********************************************************
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* unit test of class "LCAO_Orbitals"
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***********************************************************/
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/**
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* Tested functions:
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*
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* - Read_Orbitals
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* read orbital & (optionally) descriptor files and pour the data
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* into Numerical_Orbital (and its member Numerical_Orbital_Lm) objects
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*
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* - bcast_files
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* broadcast the orbital_file from rank-0 to all other processes
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*
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* - all "getters"
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* get access to class members
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*
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***********************************************************/
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class LcaoOrbitalsTest : public ::testing::Test
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{
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protected:
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void SetUp();
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void TearDown();
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// object under unit test
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LCAO_Orbitals lcao_;
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// initialize lcao_ with parameters below & call Read_Orbitals
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void lcao_read();
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// parameters to pass to lcao_
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std::ofstream ofs_log_;
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int ntype_;
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int lmax_;
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int out_mat_r_; // unused variable
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bool force_flag_;
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int my_rank_;
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bool deepks_setorb_;
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bool read_in_flag_;
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std::string descriptor_file_;
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std::vector<std::string> orbital_file_;
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double ecutwfc_;
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double dk_;
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double dR_;
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double Rmax_;
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};
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void LcaoOrbitalsTest::SetUp() {
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ofs_log_.open("ORB_read_test.log");
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ntype_ = 2;
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lmax_ = 2;
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out_mat_r_ = 0; // unused variable
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force_flag_ = true;
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my_rank_ = 0;
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deepks_setorb_ = true;
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read_in_flag_ = true;
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descriptor_file_ = "./lcao_H2O/jle.orb";
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orbital_file_.push_back("./lcao_H2O/H_gga_8au_60Ry_2s1p.orb");
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orbital_file_.push_back("./lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb");
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//if (GlobalV::MY_RANK != 0) {
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// std::cout << "rank=" << GlobalV::MY_RANK
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// << " orbital_file_0 = " << orbital_file_[0] << std::endl;
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//}
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// below we mimic ORB_control::read_orb_first
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ecutwfc_ = 123.0;
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dk_ = 0.01;
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dR_ = 0.01;
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Rmax_ = 20;
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}
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void LcaoOrbitalsTest::lcao_read() {
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// see UnitCell::read_atom_species in module_cell/read_atoms.cpp
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lcao_.read_in_flag = read_in_flag_;
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lcao_.descriptor_file = descriptor_file_;
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lcao_.orbital_file = orbital_file_;
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#ifdef __MPI
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lcao_.bcast_files(ntype_, GlobalV::MY_RANK);
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#endif
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// see ORB_control::read_orb_first
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lcao_.ecutwfc = ecutwfc_;
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lcao_.dk = dk_;
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lcao_.dR = dR_;
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lcao_.Rmax = Rmax_;
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lcao_.Read_Orbitals(ofs_log_, ntype_, lmax_, deepks_setorb_, out_mat_r_,
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force_flag_, my_rank_);
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}
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void LcaoOrbitalsTest::TearDown() {
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}
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TEST_F(LcaoOrbitalsTest, ReadInFlag) {
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read_in_flag_ = false;
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EXPECT_EXIT(this->lcao_read(), testing::ExitedWithCode(0), "");
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}
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TEST_F(LcaoOrbitalsTest, WrongOrbFile) {
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orbital_file_[0] = "./lcao_H2O/H_gga_8au_60Ry_2s1.orb";
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EXPECT_EXIT(this->lcao_read(), testing::ExitedWithCode(0), "");
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}
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TEST_F(LcaoOrbitalsTest, WrongDescFile) {
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descriptor_file_ = "./lcao_H2O/jl.orb";
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EXPECT_EXIT(this->lcao_read(), testing::ExitedWithCode(0), "");
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}
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TEST_F(LcaoOrbitalsTest, BcastFiles) {
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#ifdef __MPI
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if ( GlobalV::MY_RANK == 0 ) {
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lcao_.orbital_file = orbital_file_;
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}
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if ( GlobalV::MY_RANK != 0) {
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EXPECT_EQ(lcao_.orbital_file, std::vector<std::string>{});
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}
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lcao_.read_in_flag = read_in_flag_;
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lcao_.bcast_files(2, GlobalV::MY_RANK);
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EXPECT_EQ(lcao_.orbital_file, orbital_file_);
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#endif
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}
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TEST_F(LcaoOrbitalsTest, ReadOrbitals) {
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this->lcao_read();
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// This test checks whether Read_Orbitals behaves as expected.
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// alias
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Numerical_Orbital& ao0 = lcao_.Phi[0];
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Numerical_Orbital& ao1 = lcao_.Phi[1];
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Numerical_Orbital& aod = lcao_.Alpha[0];
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// we now check whether the contents of the above
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// Numerical_Orbital objects are correct
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// maximum tolerance for double-type comparison
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double max_tol = 1e-12;
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// H
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EXPECT_EQ(ao0.getType(), 0);
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EXPECT_EQ(ao0.getLabel(), "H");
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EXPECT_EQ(ao0.getLmax(), 1);
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EXPECT_EQ(ao0.getNchi(0), 2);
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EXPECT_EQ(ao0.getNchi(1), 1);
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ASSERT_EQ(ao0.getTotal_nchi(), 3);
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std::vector<int> L0_list{0,0,1};
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std::vector<int> N0_list{0,1,0};
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for (size_t i = 0; i != 3; ++i) {
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int L = L0_list[i], N = N0_list[i];
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EXPECT_EQ(ao0.PhiLN(L,N).getLabel(), "H");
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EXPECT_EQ(ao0.PhiLN(L,N).getType(), 0);
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EXPECT_EQ(ao0.PhiLN(L,N).getL(), L);
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EXPECT_EQ(ao0.PhiLN(L,N).getChi(), N);
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EXPECT_EQ(ao0.PhiLN(L,N).getNr(), 801);
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EXPECT_EQ(ao0.PhiLN(L,N).getNk(), lcao_.kmesh);
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EXPECT_EQ(ao0.PhiLN(L,N).getDk(), lcao_.dk);
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EXPECT_EQ(ao0.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);
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for (int ir = 0; ir != 801; ++ir) {
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EXPECT_DOUBLE_EQ(ao0.PhiLN(L,N).getRab(ir), 0.01);
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EXPECT_DOUBLE_EQ(ao0.PhiLN(L,N).getRadial(ir), 0.01*ir);
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}
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}
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EXPECT_NEAR(ao0.PhiLN(0,0).getPsi(0 ), 1.837183001954e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,0).getPsi(1 ), 1.836944589913e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,0).getPsi(4 ), 1.833374417163e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,0).getPsi(799), 3.037233152557e-07, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,0).getPsi(800), 0.000000000000e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,1).getPsi(0 ), -2.482045090982e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,1).getPsi(1 ), -2.481575045574e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,1).getPsi(4 ), -2.474535579529e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,1).getPsi(799), 1.115867959482e-06, max_tol);
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EXPECT_NEAR(ao0.PhiLN(0,1).getPsi(800), 0.000000000000e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(1,0).getPsi(0 ), 0.000000000000e+00, max_tol);
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EXPECT_NEAR(ao0.PhiLN(1,0).getPsi(1 ), -2.619148756396e-02, max_tol);
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EXPECT_NEAR(ao0.PhiLN(1,0).getPsi(4 ), -1.045849793771e-01, max_tol);
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EXPECT_NEAR(ao0.PhiLN(1,0).getPsi(799), 3.217573100688e-06, max_tol);
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EXPECT_NEAR(ao0.PhiLN(1,0).getPsi(800), 0.000000000000e+00, max_tol);
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// O
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EXPECT_EQ(ao1.getType(), 1);
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EXPECT_EQ(ao1.getLabel(), "O");
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EXPECT_EQ(ao1.getLmax(), 2);
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EXPECT_EQ(ao1.getNchi(0), 2);
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EXPECT_EQ(ao1.getNchi(1), 2);
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EXPECT_EQ(ao1.getNchi(2), 1);
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ASSERT_EQ(ao1.getTotal_nchi(), 5);
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std::vector<int> L1_list{0,0,1,1,2};
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std::vector<int> N1_list{0,1,0,1,0};
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for (size_t i = 0; i != 5; ++i) {
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int L = L1_list[i], N = N1_list[i];
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EXPECT_EQ(ao1.PhiLN(L,N).getLabel(), "O");
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EXPECT_EQ(ao1.PhiLN(L,N).getType(), 1);
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EXPECT_EQ(ao1.PhiLN(L,N).getL(), L);
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EXPECT_EQ(ao1.PhiLN(L,N).getChi(), N);
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EXPECT_EQ(ao1.PhiLN(L,N).getNr(), 701);
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EXPECT_EQ(ao1.PhiLN(L,N).getNk(), lcao_.kmesh);
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EXPECT_EQ(ao1.PhiLN(L,N).getDk(), lcao_.dk);
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EXPECT_EQ(ao1.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);
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for (int ir = 0; ir != 701; ++ir) {
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EXPECT_DOUBLE_EQ(ao1.PhiLN(L,N).getRab(ir), 0.01);
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EXPECT_DOUBLE_EQ(ao1.PhiLN(L,N).getRadial(ir), 0.01*ir);
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}
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}
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EXPECT_NEAR(ao1.PhiLN(0,0).getPsi(0), 1.208504975904e+00, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,0).getPsi(1), 1.208605373194e+00, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,0).getPsi(4), 1.210103935461e+00, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,0).getPsi(699), 4.465396560257e-08, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,0).getPsi(700), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,1).getPsi(0), 7.254873428942e-01, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,1).getPsi(1), 7.256666701836e-01, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,1).getPsi(4), 7.283448557011e-01, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,1).getPsi(699), -1.916246212603e-06, max_tol);
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EXPECT_NEAR(ao1.PhiLN(0,1).getPsi(700), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,0).getPsi(0), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,0).getPsi(1), 4.626669306440e-02, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,0).getPsi(4), 1.845014292772e-01, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,0).getPsi(699), 2.870401658966e-07, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,0).getPsi(700), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,1).getPsi(0), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,1).getPsi(1), 3.375340101333e-02, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,1).getPsi(4), 1.346256082234e-01, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,1).getPsi(699), -2.771091616120e-06, max_tol);
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EXPECT_NEAR(ao1.PhiLN(1,1).getPsi(700), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(2,0).getPsi(0), 0.0, max_tol);
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EXPECT_NEAR(ao1.PhiLN(2,0).getPsi(1), -3.343626342662e-04, max_tol);
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EXPECT_NEAR(ao1.PhiLN(2,0).getPsi(4), -5.337546547975e-03, max_tol);
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EXPECT_NEAR(ao1.PhiLN(2,0).getPsi(699), 1.396308876444e-06, max_tol);
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EXPECT_NEAR(ao1.PhiLN(2,0).getPsi(700), 0.0, max_tol);
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// Descriptor
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EXPECT_EQ(aod.getType(), 0);
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EXPECT_EQ(aod.getLabel(), "");
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EXPECT_EQ(aod.getLmax(), 2);
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EXPECT_EQ(aod.getNchi(0), 2);
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EXPECT_EQ(aod.getNchi(1), 2);
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EXPECT_EQ(aod.getNchi(2), 2);
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ASSERT_EQ(aod.getTotal_nchi(), 6);
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std::vector<int> Ld_list{0,0,1,1,2,2};
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std::vector<int> Nd_list{0,1,0,1,0,1};
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for (size_t i = 0; i != 6; ++i) {
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int L = Ld_list[i], N = Nd_list[i];
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EXPECT_EQ(aod.PhiLN(L,N).getLabel(), "");
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EXPECT_EQ(aod.PhiLN(L,N).getType(), 0);
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EXPECT_EQ(aod.PhiLN(L,N).getL(), L);
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EXPECT_EQ(aod.PhiLN(L,N).getChi(), N);
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EXPECT_EQ(aod.PhiLN(L,N).getNr(), 205);
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EXPECT_EQ(aod.PhiLN(L,N).getNk(), lcao_.kmesh);
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EXPECT_EQ(aod.PhiLN(L,N).getDk(), lcao_.dk);
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EXPECT_EQ(aod.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);
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for (int ir = 0; ir != 205; ++ir) {
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EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRab(ir), 0.01);
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EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRadial(ir), 0.01*ir);
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}
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}
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// TODO chi value check is skipped for now
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// orbitals in jle.orb are not normalized
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// getPsi() does not gives the numbers in jle.orb
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}
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TEST_F(LcaoOrbitalsTest, Getters) {
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this->lcao_read();
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EXPECT_EQ(lcao_.get_ecutwfc(), lcao_.ecutwfc);
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EXPECT_EQ(lcao_.get_kmesh(), lcao_.kmesh);
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EXPECT_EQ(lcao_.get_dk(), lcao_.dk);
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EXPECT_EQ(lcao_.get_dR(), lcao_.dR);
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EXPECT_EQ(lcao_.get_Rmax(), lcao_.Rmax);
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EXPECT_EQ(lcao_.get_lmax(), lcao_.lmax);
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EXPECT_EQ(lcao_.get_lmax_d(), lcao_.lmax_d);
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EXPECT_EQ(lcao_.get_nchimax(), lcao_.nchimax);
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EXPECT_EQ(lcao_.get_nchimax_d(), lcao_.nchimax_d);
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EXPECT_EQ(lcao_.get_ntype(), lcao_.ntype);
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EXPECT_EQ(lcao_.get_dr_uniform(), lcao_.dr_uniform);
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EXPECT_EQ(lcao_.get_rcutmax_Phi(), lcao_.rcutmax_Phi);
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}
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int main(int argc, char **argv)
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{
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#ifdef __MPI
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MPI_Init(&argc, &argv);
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MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC);
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MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK);
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#endif
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testing::InitGoogleTest(&argc, argv);
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int result = RUN_ALL_TESTS();
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#ifdef __MPI
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MPI_Finalize();
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#endif
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return result;
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}
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