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Test: add serial ut for the pw_basis class (#2225)
Co-authored-by: root <hongriTianqi>
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‎source/module_basis/module_pw/CMakeLists.txt‎

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if(BUILD_TESTING)
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add_subdirectory(test)
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add_subdirectory(test_serial)
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add_subdirectory(kernels/test)
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endif()

‎source/module_basis/module_pw/test_serial/CMakeLists.txt‎

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remove_definitions(-D__MPI)
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remove_definitions(-D__EXX)
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remove_definitions(-D__CUDA)
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remove_definitions(-D__ROCM)
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remove_definitions(-D__DEEPKS)
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AddTest(
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TARGET basis_pw_serial
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LIBS ${math_libs}
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SOURCES pw_basis_test.cpp ../pw_basis.cpp ../pw_init.cpp
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../pw_distributeg.cpp
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../pw_distributer.cpp
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../pw_distributeg_method1.cpp
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../pw_distributeg_method2.cpp
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../fft.cpp
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../../../module_base/blas_connector.h
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../../../module_base/matrix.cpp
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../../../module_base/matrix3.cpp
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../../../module_base/timer.cpp
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../../../module_base/mymath.cpp
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../../../module_base/tool_quit.cpp
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../../../module_base/memory.cpp
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../../../module_base/global_variable.cpp
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../../../module_base/global_function.cpp
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../../../module_base/global_file.cpp
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)

‎source/module_basis/module_pw/test_serial/pw_basis_test.cpp‎

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#include "gtest/gtest.h"
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#include "module_base/global_function.h"
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#include "module_base/constants.h"
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#include "module_base/matrix3.h"
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/************************************************
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* serial unit test of functions in pw_basis.cpp
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***********************************************/
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/**
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* - Tested Functions:
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* - Constructor
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* - PW_Basis() and ~PW_Basis()
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* - Initgrids1
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* - initgrids() from gridecut
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* - Initgrids2
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* - initgrids() from nx,ny,nz
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* - Initparameters
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* - initparameters() for fft
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* - Setfullpw
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* - setfullpw(): set controlling parameters to get full pw in orbital free calculations
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* - DistributeR
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* - distribute_r(): distribute real space grids in z direction
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* - DistributeMethod1
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* - distribute_g() and distribution_method1(): set and distribute sticks
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* - DistributeMethod2
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* - distribute_g() and distribution_method2(): set and distribute sticks
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* - GetStartGR
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* - getstartgr(): get nmaxgr, numg, numr, startg, startr
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* - SetupTransform
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* - setuptransform(): for fft transform
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* - CollectLocalPW
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* - collect_local_pw: get gg, gdirect, gcar for local npw plane waves
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* - CollectUniqgg
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* - collect_uniqgg: get uniq gg without duplication in length
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*/
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#define protected public
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#define private public
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#include "../pw_basis.h"
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#include "../fft.h"
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class PWBasisTEST: public testing::Test
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{
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public:
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std::string precision_flag = "double";
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std::string device_flag = "cpu";
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ModulePW::PW_Basis pwb;
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ModulePW::PW_Basis pwb1;
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void SetUp()
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{}
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void TearDown()
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{}
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};
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TEST_F(PWBasisTEST,Constructor)
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{
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ModulePW::PW_Basis pwb2(device_flag, precision_flag);
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EXPECT_EQ(pwb1.classname,"PW_Basis");
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EXPECT_EQ(pwb2.classname,"PW_Basis");
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EXPECT_EQ(pwb2.ft.device,"cpu");
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EXPECT_EQ(pwb2.ft.precision,"double");
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}
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TEST_F(PWBasisTEST,Initgrids1)
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{
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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pwb.initgrids(lat0,latvec,gridecut);
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EXPECT_DOUBLE_EQ(pwb.lat0,lat0);
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EXPECT_DOUBLE_EQ(pwb.tpiba,ModuleBase::TWO_PI/lat0);
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EXPECT_DOUBLE_EQ(pwb.tpiba2,pwb.tpiba*pwb.tpiba);
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EXPECT_DOUBLE_EQ(pwb.latvec.e11,latvec.e11);
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EXPECT_DOUBLE_EQ(pwb.GT.e11,latvec.Inverse().e11);
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EXPECT_DOUBLE_EQ(pwb.G.e11,pwb.GT.Transpose().e11);
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EXPECT_DOUBLE_EQ(pwb.GGT.e11,(pwb.G*pwb.GT).e11);
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EXPECT_DOUBLE_EQ(pwb.gridecut_lat,gridecut/pwb.tpiba2);
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EXPECT_NEAR(pwb.gridecut_lat,0.904561,1e-4);
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EXPECT_EQ(pwb.nx,20);
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EXPECT_EQ(pwb.ny,20);
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EXPECT_EQ(pwb.nz,20);
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EXPECT_TRUE(pwb.nx%2==0 || pwb.nx%3==0 || pwb.nx%5==0);
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EXPECT_TRUE(pwb.ny%2==0 || pwb.ny%3==0 || pwb.ny%5==0);
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EXPECT_TRUE(pwb.nz%2==0 || pwb.nz%3==0 || pwb.nz%5==0);
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}
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TEST_F(PWBasisTEST,Initgrids2)
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{
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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int nx_in = 20;
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int ny_in = 20;
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int nz_in = 20;
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pwb.initgrids(lat0,latvec,nx_in,ny_in,nz_in);
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EXPECT_DOUBLE_EQ(pwb.lat0,lat0);
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EXPECT_DOUBLE_EQ(pwb.tpiba,ModuleBase::TWO_PI/lat0);
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EXPECT_DOUBLE_EQ(pwb.tpiba2,pwb.tpiba*pwb.tpiba);
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EXPECT_DOUBLE_EQ(pwb.latvec.e11,latvec.e11);
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EXPECT_DOUBLE_EQ(pwb.GT.e11,latvec.Inverse().e11);
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EXPECT_DOUBLE_EQ(pwb.G.e11,pwb.GT.Transpose().e11);
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EXPECT_DOUBLE_EQ(pwb.GGT.e11,(pwb.G*pwb.GT).e11);
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EXPECT_EQ(pwb.nx,nx_in);
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EXPECT_EQ(pwb.ny,ny_in);
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EXPECT_EQ(pwb.nz,nz_in);
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EXPECT_NEAR(pwb.gridecut_lat,0.999999,1e-4);
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EXPECT_NEAR(pwb.gridecut_lat*pwb.tpiba2,11.0551,1e-4);
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}
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TEST_F(PWBasisTEST,Initparameters)
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{
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 1;
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bool xprime_in = true;
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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EXPECT_EQ(pwb.xprime,xprime_in);
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EXPECT_EQ(pwb.gamma_only,gamma_only_in);
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EXPECT_EQ(pwb.xprime,xprime_in);
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EXPECT_TRUE(pwb.gamma_only);
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EXPECT_TRUE(pwb.xprime);
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EXPECT_EQ(pwb.fftnx,int(pwb.nx/2)+1);
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EXPECT_EQ(pwb.fftny,pwb.ny);
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EXPECT_EQ(pwb.fftnz,pwb.nz);
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EXPECT_EQ(pwb.ggecut,pwb.gridecut_lat);
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EXPECT_EQ(pwb.distribution_type,distribution_type_in);
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}
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TEST_F(PWBasisTEST,Setfullpw)
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{
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bool inpt_full_pw = false;
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int inpt_full_pw_dim = 2;
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pwb.setfullpw(inpt_full_pw,inpt_full_pw_dim);
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EXPECT_FALSE(pwb.full_pw);
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EXPECT_EQ(pwb.full_pw_dim,0);
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}
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TEST_F(PWBasisTEST,DistributeR)
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{
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//distribute_r depends on initgrids
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//because of nz
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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pwb.initgrids(lat0,latvec,gridecut);
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//this is serial test, so that
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EXPECT_EQ(pwb.poolrank,0);
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EXPECT_EQ(pwb.poolnproc,1);
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pwb.distribute_r();
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EXPECT_EQ(pwb.startz[0],0);
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EXPECT_EQ(pwb.numz[0],pwb.nz);
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EXPECT_EQ(pwb.nplane,pwb.nz);
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EXPECT_EQ(pwb.nplane,20);
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EXPECT_EQ(pwb.nxy,400);
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EXPECT_EQ(pwb.nrxx,pwb.numz[0]*pwb.nxy);
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}
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TEST_F(PWBasisTEST,DistributeMethod1)
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{
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 1;
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bool xprime_in = true;
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//call initparameters
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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EXPECT_TRUE(pwb.gamma_only);
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EXPECT_TRUE(pwb.xprime);
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EXPECT_EQ(pwb.fftnx,int(pwb.nx/2)+1);
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EXPECT_EQ(pwb.fftny,pwb.ny);
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EXPECT_EQ(pwb.fftnz,pwb.nz);
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EXPECT_EQ(pwb.distribution_type,distribution_type_in);
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EXPECT_EQ(pwb.fftnxy,pwb.fftnx*pwb.fftny);
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EXPECT_EQ(pwb.fftnx,11);
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EXPECT_EQ(pwb.fftny,20);
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EXPECT_EQ(pwb.fftnz,20);
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//distribute_method1 depends on initparamters
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//because of fftnxy
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EXPECT_EQ(pwb.fftnxy,220);
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EXPECT_EQ(pwb.distribution_type,1);
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//call distribute_g
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pwb.distribute_g();
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EXPECT_EQ(pwb.npwtot,1994);
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EXPECT_EQ(pwb.nstot,156);
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}
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TEST_F(PWBasisTEST,DistributeMethod2)
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{
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 2;
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bool xprime_in = true;
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//call initparameters
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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EXPECT_TRUE(pwb.gamma_only);
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EXPECT_TRUE(pwb.xprime);
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EXPECT_EQ(pwb.fftnx,int(pwb.nx/2)+1);
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EXPECT_EQ(pwb.fftny,pwb.ny);
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EXPECT_EQ(pwb.fftnz,pwb.nz);
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EXPECT_EQ(pwb.distribution_type,distribution_type_in);
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EXPECT_EQ(pwb.fftnxy,pwb.fftnx*pwb.fftny);
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EXPECT_EQ(pwb.fftnx,11);
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EXPECT_EQ(pwb.fftny,20);
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EXPECT_EQ(pwb.fftnz,20);
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//distribute_method1 depends on initparamters
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//because of fftnxy
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EXPECT_EQ(pwb.fftnxy,220);
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EXPECT_EQ(pwb.distribution_type,2);
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//call distribute_g
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pwb.distribute_g();
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EXPECT_EQ(pwb.npwtot,1994);
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EXPECT_EQ(pwb.nstot,156);
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EXPECT_EQ(pwb.npw,1994);
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EXPECT_EQ(pwb.nst,156);
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EXPECT_EQ(pwb.nstnz,3120);
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}
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TEST_F(PWBasisTEST,GetStartGR)
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{
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//getstartgr is called after distribute_r and distribute_g in setuptransform
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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//call distribute_r
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pwb.distribute_r();
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 2;
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bool xprime_in = true;
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//call initparameters
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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//call distribute_g
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pwb.distribute_g();
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//call getstartgr
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pwb.getstartgr();
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EXPECT_TRUE(pwb.gamma_only);
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EXPECT_EQ(pwb.npw,1994);
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EXPECT_EQ(pwb.nz,20);
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EXPECT_EQ(pwb.nst,156);
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EXPECT_EQ(pwb.nrxx,8000);
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EXPECT_EQ(pwb.nxy,400);
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EXPECT_EQ(pwb.nplane,20);
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EXPECT_EQ(pwb.nmaxgr,8000);
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EXPECT_EQ(pwb.numg[0],3120);
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EXPECT_EQ(pwb.numr[0],3120);
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EXPECT_EQ(pwb.startg[0],0);
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EXPECT_EQ(pwb.startr[0],0);
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}
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TEST_F(PWBasisTEST,SetupTransform)
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{
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//getstartgr is called after distribute_r and distribute_g in setuptransform
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 2;
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bool xprime_in = true;
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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//setuptransform for FFT
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//which calls fft planning functions
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//currently this is just a trivial test to see its successfull calling
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EXPECT_NO_THROW(pwb.setuptransform());
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EXPECT_EQ(pwb.npw,1994);
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}
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TEST_F(PWBasisTEST,CollectLocalPW)
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{
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//getstartgr is called after distribute_r and distribute_g in setuptransform
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 2;
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bool xprime_in = true;
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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//setuptransform for FFT
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//which calls fft planning functions
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//currently this is just a trivial test to see its successfull calling
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EXPECT_NO_THROW(pwb.setuptransform());
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EXPECT_EQ(pwb.npw,1994);
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pwb.collect_local_pw();
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EXPECT_EQ(pwb.ig_gge0,9);
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}
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TEST_F(PWBasisTEST,CollectUniqgg)
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{
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//getstartgr is called after distribute_r and distribute_g in setuptransform
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double lat0 = 1.8897261254578281;
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ModuleBase::Matrix3 latvec(10.0,0.0,0.0,
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0.0,10.0,0.0,
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0.0,0.0,10.0);
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double gridecut=10.0;
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//initparameters is always called after initgrids
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//because of nx,ny,nz, and tpiba2
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//call initgrids
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pwb.initgrids(lat0,latvec,gridecut);
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bool gamma_only_in = true;
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double pwecut_in = 11.0;
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int distribution_type_in = 2;
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bool xprime_in = true;
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pwb.initparameters(gamma_only_in,pwecut_in,distribution_type_in,xprime_in);
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//setuptransform for FFT
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//which calls fft planning functions
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//currently this is just a trivial test to see its successfull calling
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EXPECT_NO_THROW(pwb.setuptransform());
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EXPECT_EQ(pwb.npw,1994);
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pwb.collect_local_pw();
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EXPECT_EQ(pwb.ig_gge0,9);
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pwb.collect_uniqgg();
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EXPECT_EQ(pwb.ngg,78);
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}
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#undef private
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#undef protected

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