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add unit test
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4 files changed

+156
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‎source/module_hamilt_pw/hamilt_pwdft/structure_factor.cpp‎

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@@ -164,9 +164,7 @@ void Structure_Factor::setup_structure_factor(const UnitCell* Ucell, const Paral
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syncmem_z2z_h2d_op()(this->z_eigts3, this->eigts3.c, Ucell->nat * (2 * rho_basis->nz + 1));
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}
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else {
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std::cout<<"the test is "<<std::endl;
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if (PARAM.globalv.has_float_data) {
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std::cout<<"here set the float data"<<std::endl;
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resmem_ch_op()(this->c_eigts1, Ucell->nat * (2 * rho_basis->nx + 1));
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resmem_ch_op()(this->c_eigts2, Ucell->nat * (2 * rho_basis->ny + 1));
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resmem_ch_op()(this->c_eigts3, Ucell->nat * (2 * rho_basis->nz + 1));

‎source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt‎

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@@ -26,4 +26,31 @@ AddTest(
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TARGET radial_proj_test
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LIBS parameter base device ${math_libs}
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SOURCES radial_proj_test.cpp ../radial_proj.cpp
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)
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AddTest(
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TARGET structure_factor_test
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LIBS parameter ${math_libs} base device planewave
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SOURCES structure_factor_test.cpp ../structure_factor.cpp ../parallel_grid.cpp
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../../../module_cell/unitcell.cpp
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../../../module_io/output.cpp
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../../../module_cell/update_cell.cpp
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../../../module_cell/bcast_cell.cpp
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../../../module_cell/print_cell.cpp
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../../../module_cell/atom_spec.cpp
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../../../module_cell/atom_pseudo.cpp
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../../../module_cell/pseudo.cpp
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../../../module_cell/read_stru.cpp
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../../../module_cell/read_atom_species.cpp
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../../../module_cell/read_atoms.cpp
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../../../module_cell/read_pp.cpp
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../../../module_cell/read_pp_complete.cpp
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../../../module_cell/read_pp_upf100.cpp
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../../../module_cell/read_pp_upf201.cpp
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../../../module_cell/read_pp_vwr.cpp
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../../../module_cell/read_pp_blps.cpp
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../../../module_elecstate/read_pseudo.cpp
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../../../module_elecstate/cal_wfc.cpp
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../../../module_elecstate/cal_nelec_nband.cpp
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../../../module_elecstate/read_orb.cpp
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)

‎source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp‎

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@@ -0,0 +1,128 @@
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#include "gtest/gtest.h"
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#include "gmock/gmock.h"
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#include <string>
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#include <cmath>
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#include <complex>
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#include "module_cell/unitcell.h"
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#include "module_elecstate/module_dm/test/prepare_unitcell.h"
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#define private public
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#include "module_parameter/parameter.h"
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#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
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#undef private
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/************************************************
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* unit test of class Structure_factor and
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***********************************************/
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/**
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* - Tested Functions:
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* - Fcoef::create to create a 5 dimensional array of complex numbers
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* - Soc::set_fcoef to set the fcoef array
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* - Soc::spinor to calculate the spinor
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* - Soc::rot_ylm to calculate the rotation matrix
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* - Soc::sph_ind to calculate the m index of the spherical harmonics
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*/
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//compare two complex by using EXPECT_DOUBLE_EQ()
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InfoNonlocal::InfoNonlocal()
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{
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}
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InfoNonlocal::~InfoNonlocal()
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{
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}
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Magnetism::Magnetism()
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{
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}
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Magnetism::~Magnetism()
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{
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}
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class StructureFactorTest : public testing::Test
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{
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protected:
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Structure_Factor SF;
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std::string output;
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ModulePW::PW_Basis* rho_basis;
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UnitCell* ucell;
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UcellTestPrepare utp = UcellTestLib["Si"];
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Parallel_Grid* pgrid;
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std::vector<int> nw = {13};
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int nlocal = 0;
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void SetUp()
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{
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rho_basis=new ModulePW::PW_Basis;
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ucell = utp.SetUcellInfo(nw, nlocal);
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ucell->set_iat2iwt(1);
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pgrid = new Parallel_Grid;
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rho_basis->npw=10;
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rho_basis->gcar=new ModuleBase::Vector3<double>[10];
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// for (int ig=0;ig<rho_basis->npw;ig++)
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// {
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// rho_basis->gcar[ig]=1.0;
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// }
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}
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};
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TEST_F(StructureFactorTest, set)
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{
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const ModulePW::PW_Basis* rho_basis_in;
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const int nbspline_in =10;
70+
SF.set(rho_basis_in,nbspline_in);
71+
EXPECT_EQ(nbspline_in, 10);
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}
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75+
TEST_F(StructureFactorTest, setup_structure_factor_double)
76+
{
77+
rho_basis->npw = 10;
78+
SF.setup_structure_factor(ucell,*pgrid,rho_basis);
79+
80+
for (int i=0;i< ucell->nat * (2 * rho_basis->nx + 1);i++)
81+
{
82+
EXPECT_EQ(SF.z_eigts1[i].real(),1);
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EXPECT_EQ(SF.z_eigts1[i].imag(),0);
84+
}
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86+
for (int i=0;i< ucell->nat * (2 * rho_basis->ny + 1);i++)
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{
88+
EXPECT_EQ(SF.z_eigts2[i].real(),1);
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EXPECT_EQ(SF.z_eigts2[i].imag(),0);
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}
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for (int i=0;i< ucell->nat * (2 * rho_basis->nz + 1);i++)
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{
94+
EXPECT_EQ(SF.z_eigts3[i].real(),1);
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EXPECT_EQ(SF.z_eigts3[i].imag(),0);
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}
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}
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TEST_F(StructureFactorTest, setup_structure_factor_float)
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{
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PARAM.sys.has_float_data = true;
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rho_basis->npw = 10;
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SF.setup_structure_factor(ucell,*pgrid,rho_basis);
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for (int i=0;i< ucell->nat * (2 * rho_basis->nx + 1);i++)
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{
107+
EXPECT_EQ(SF.c_eigts1[i].real(),1);
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EXPECT_EQ(SF.c_eigts1[i].imag(),0);
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}
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for (int i=0;i< ucell->nat * (2 * rho_basis->ny + 1);i++)
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{
113+
EXPECT_EQ(SF.c_eigts2[i].real(),1);
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EXPECT_EQ(SF.c_eigts2[i].imag(),0);
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}
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for (int i=0;i< ucell->nat * (2 * rho_basis->nz + 1);i++)
118+
{
119+
EXPECT_EQ(SF.c_eigts3[i].real(),1);
120+
EXPECT_EQ(SF.c_eigts3[i].imag(),0);
121+
}
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}
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int main()
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{
126+
testing::InitGoogleTest();
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return RUN_ALL_TESTS();
128+
}

‎tests/integrate/CASES_CPU.txt‎

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@@ -27,6 +27,7 @@
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102_PW_DA_davidson
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102_PW_DA_davidson_float
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102_PW_DS_davsubspace
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102_PW_DS_davsubspace_float
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102_PW_DS_davsubspace_sca
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102_PW_PINT_RKS
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102_PW_PINT_UKS

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