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Test: UT of read_pp_upf (#1817)
* Test: UT of read_pp_upf100 * update ut of read_pp
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‎source/module_cell/CMakeLists.txt‎

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@@ -19,3 +19,7 @@ if(ENABLE_COVERAGE)
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add_coverage(cell)
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endif()
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if(BUILD_TESTING)
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add_subdirectory(test)
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endif()
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‎source/module_cell/test/CMakeLists.txt‎

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remove_definitions(-D__LCAO)
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remove_definitions(-D__DEEPKS)
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remove_definitions(-D__CUDA)
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remove_definitions(-D__ROCM)
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AddTest(
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TARGET cell_read_pp
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LIBS ${math_libs} base device
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SOURCES read_pp_test.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
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)
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install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

‎source/module_cell/test/read_pp_test.cpp‎

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#include "gtest/gtest.h"
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#include "gmock/gmock.h"
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/************************************************
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* unit test of read_pp
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***********************************************/
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/**
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* - Tested Functions:
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* - ReadUPF100
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* - read_pseudo_upf
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* - read 1.0.0 version of upf pseudopotential file
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* - read_pseudo_header
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* - read_pseudo_mesh
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* - read_pseudo_nl
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* - read_pseudo_local
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* - read_pseudo_pswfc
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* - read_pseudo_rhoatom
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* - read_pseudo_so
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* - print_pseudo_upf
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* - ReadUPF201
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* - read_pseudo_upf201
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* - read 2.0.1 version of upf pseudopotential file
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* - getnameval
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* - read_pseudo_upf201_r
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* - read_pseudo_upf201_rab
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* - read_pseudo_upf201_dij
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* - read_pseudo_upf201_rhoatom
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* - ReadUSppErr
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* - read_pseudo_nl
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* - read_pseudo_nlcc
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*/
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#define private public
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#include "module_cell/read_pp.h"
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class ReadPPTest : public testing::Test
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{
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protected:
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std::string output;
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};
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TEST_F(ReadPPTest, ReadUPF100)
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{
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Pseudopot_upf* upf = new Pseudopot_upf;
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std::ifstream ifs;
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ifs.open("./support/Te.pbe-rrkj.UPF");
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upf->read_pseudo_upf(ifs);
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EXPECT_TRUE(upf->has_so); // has soc info
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EXPECT_EQ(upf->nv,0); // number of version
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EXPECT_EQ(upf->psd,"Te"); // element label
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EXPECT_EQ(upf->pp_type,"NC"); // pp_type
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EXPECT_FALSE(upf->tvanp); // not ultrasoft
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EXPECT_FALSE(upf->nlcc); // no Nonlinear core correction
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EXPECT_EQ(upf->xc_func,"PBE"); // Exchange-Correlation functional
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EXPECT_EQ(upf->zp,6); // Z valence
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EXPECT_DOUBLE_EQ(upf->etotps,-15.54533017755); // total energy
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EXPECT_DOUBLE_EQ(upf->ecutwfc,0.0); // suggested cutoff for wfc
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EXPECT_DOUBLE_EQ(upf->ecutrho,0.0); // suggested cutoff for rho
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EXPECT_EQ(upf->lmax,2); // max angular momentum component
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EXPECT_EQ(upf->mesh,1191); // Number of points in mesh
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EXPECT_EQ(upf->nwfc,3); // Number of wavefunctions
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EXPECT_EQ(upf->nbeta,3); // Number of projectors
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EXPECT_EQ(upf->els[0],"5S"); // label for i-th atomic orbital
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EXPECT_EQ(upf->els[1],"5P"); // label for i-th atomic orbital
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EXPECT_EQ(upf->els[2],"5D"); // label for i-th atomic orbital
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EXPECT_EQ(upf->lchi[0],0); // angluar momentum of each atomic orbital
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EXPECT_EQ(upf->lchi[1],1); // angluar momentum of each atomic orbital
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EXPECT_EQ(upf->lchi[2],2); // angluar momentum of each atomic orbital
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EXPECT_DOUBLE_EQ(upf->oc[0],2.0); // occupation of each atomic orbital
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EXPECT_DOUBLE_EQ(upf->oc[1],3.0); // occupation of each atomic orbital
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EXPECT_DOUBLE_EQ(upf->oc[2],1.0); // occupation of each atomic orbital
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EXPECT_DOUBLE_EQ(upf->r[0],1.75361916453E-05); // r
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EXPECT_DOUBLE_EQ(upf->r[upf->mesh-1],5.05901190442E+01); // r
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EXPECT_DOUBLE_EQ(upf->rab[0],2.19202395566E-07); // rab
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EXPECT_DOUBLE_EQ(upf->rab[upf->mesh-1],6.32376488053E-01); // rab
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EXPECT_DOUBLE_EQ(upf->vloc[0],-5.00890143222E+00); // vloc
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EXPECT_DOUBLE_EQ(upf->vloc[upf->mesh-1],-2.37200471955E-01); // vloc
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EXPECT_EQ(upf->lll[0],0); // BETA
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EXPECT_EQ(upf->kkbeta[0],957);
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EXPECT_DOUBLE_EQ(upf->beta(0,0),-1.82560984478E-03);
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EXPECT_DOUBLE_EQ(upf->beta(0,upf->kkbeta[0]-1),-1.61398366674E-03);
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EXPECT_EQ(upf->lll[1],0); // BETA
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EXPECT_EQ(upf->kkbeta[1],957);
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EXPECT_DOUBLE_EQ(upf->beta(1,0),1.51692136792E-03);
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EXPECT_DOUBLE_EQ(upf->beta(1,upf->kkbeta[1]-1),1.51458412218E-03);
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EXPECT_EQ(upf->lll[2],2); // BETA
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EXPECT_EQ(upf->kkbeta[2],957);
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EXPECT_DOUBLE_EQ(upf->beta(2,0),-3.10582746893E-13);
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EXPECT_DOUBLE_EQ(upf->beta(2,upf->kkbeta[2]-1),-4.17131335030E-04);
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EXPECT_EQ(upf->nd,4); // DIJ
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EXPECT_DOUBLE_EQ(upf->dion(0,0),-1.70394647943E-01);
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EXPECT_DOUBLE_EQ(upf->dion(0,1),-1.76521654672E-01);
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EXPECT_DOUBLE_EQ(upf->dion(1,1),-1.80323263809E-01);
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EXPECT_DOUBLE_EQ(upf->dion(2,2),1.16612440320E-02);
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EXPECT_DOUBLE_EQ(upf->chi(0,0),1.40252610787E-06); // PSWFC
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EXPECT_DOUBLE_EQ(upf->chi(0,upf->mesh-1),6.15962544650E-25);
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EXPECT_DOUBLE_EQ(upf->chi(1,0),7.65306256201E-11);
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EXPECT_DOUBLE_EQ(upf->chi(1,upf->mesh-1),1.44320361049E-17);
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EXPECT_DOUBLE_EQ(upf->chi(2,0),4.37015997370E-16);
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EXPECT_DOUBLE_EQ(upf->chi(2,upf->mesh-1),6.20093850585E-05);
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EXPECT_DOUBLE_EQ(upf->rho_at[0],3.93415898407E-12); // RhoAtom
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EXPECT_DOUBLE_EQ(upf->rho_at[upf->mesh-1],3.84516383534E-09);
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EXPECT_EQ(upf->nn[0],1); // nn
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EXPECT_EQ(upf->nn[1],2);
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EXPECT_EQ(upf->nn[2],3);
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EXPECT_DOUBLE_EQ(upf->jchi[0],0.0); // jchi
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EXPECT_DOUBLE_EQ(upf->jchi[1],0.0);
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EXPECT_NEAR(upf->jchi[3],0.0,1e-20);
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EXPECT_DOUBLE_EQ(upf->jjj[0],0.0); // jjj
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EXPECT_DOUBLE_EQ(upf->jjj[1],0.0);
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EXPECT_DOUBLE_EQ(upf->jjj[2],0.0);
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//EXPECT_EQ
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ifs.close();
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std::ofstream ofs;
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ofs.open("tmp");
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upf->print_pseudo_upf(ofs);
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ofs.close();
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ifs.open("tmp");
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getline(ifs, output);
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EXPECT_THAT(output, testing::HasSubstr("==== read_pseudo_upf ==="));
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ifs.close();
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delete upf;
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}
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TEST_F(ReadPPTest, ReadUSppErr)
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{
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Pseudopot_upf* upf = new Pseudopot_upf;
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std::ifstream ifs;
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ifs.open("./support/Zn.pw91-n-van.UPF");
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//upf->read_pseudo_upf(ifs);
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testing::internal::CaptureStdout();
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EXPECT_EXIT(upf->read_pseudo_upf(ifs),
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::testing::ExitedWithCode(0),"");
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output = testing::internal::GetCapturedStdout();
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// test output on screening
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// EXPECT_THAT(output,testing::HasSubstr("this function is called"));
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EXPECT_THAT(output,testing::HasSubstr("Ultra Soft Pseudopotential not available yet."));
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ifs.close();
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delete upf;
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}
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TEST_F(ReadPPTest, ReadUPF201)
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{
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Pseudopot_upf* upf = new Pseudopot_upf;
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std::ifstream ifs;
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ifs.open("./support/Cu_ONCV_PBE-1.0.upf");
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upf->read_pseudo_upf201(ifs);
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EXPECT_EQ(upf->psd,"Cu");
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EXPECT_EQ(upf->pp_type,"NC");
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EXPECT_FALSE(upf->has_so);
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EXPECT_FALSE(upf->nlcc);
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EXPECT_EQ(upf->xc_func,"PBE");
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EXPECT_EQ(upf->zp,19);
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EXPECT_DOUBLE_EQ(upf->etotps,-1.82394100797E+02);
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EXPECT_EQ(upf->lmax,2);
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EXPECT_EQ(upf->mesh,601); // mesh -= 1 at line 388 (why? Let's see)
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EXPECT_EQ(upf->nwfc,0);
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EXPECT_EQ(upf->nbeta,6);
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EXPECT_DOUBLE_EQ(upf->r[0],0.0);
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EXPECT_DOUBLE_EQ(upf->r[601],6.01);
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EXPECT_DOUBLE_EQ(upf->rab[0],0.01);
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EXPECT_DOUBLE_EQ(upf->rab[601],0.01);
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EXPECT_DOUBLE_EQ(upf->vloc[0],-5.3426582174E+01);
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EXPECT_DOUBLE_EQ(upf->vloc[601],-6.3227960060E+00);
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EXPECT_EQ(upf->lll[0],0);
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EXPECT_EQ(upf->kkbeta[0],196);
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EXPECT_DOUBLE_EQ(upf->beta(0,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(0,601),0.0);
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EXPECT_EQ(upf->lll[1],0);
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EXPECT_EQ(upf->kkbeta[1],196);
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EXPECT_DOUBLE_EQ(upf->beta(1,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(1,601),0.0);
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EXPECT_EQ(upf->lll[2],1);
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EXPECT_EQ(upf->kkbeta[2],196);
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EXPECT_DOUBLE_EQ(upf->beta(2,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(2,601),0.0);
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EXPECT_EQ(upf->lll[3],1);
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EXPECT_EQ(upf->kkbeta[3],196);
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EXPECT_DOUBLE_EQ(upf->beta(3,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(3,601),0.0);
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EXPECT_EQ(upf->lll[4],2);
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EXPECT_EQ(upf->kkbeta[4],196);
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EXPECT_DOUBLE_EQ(upf->beta(4,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(4,601),0.0);
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EXPECT_EQ(upf->lll[5],2);
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EXPECT_EQ(upf->kkbeta[5],196);
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EXPECT_DOUBLE_EQ(upf->beta(5,0),0.0);
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EXPECT_DOUBLE_EQ(upf->beta(5,601),0.0);
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EXPECT_DOUBLE_EQ(upf->dion(0,0),-6.6178420255E+00);
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EXPECT_DOUBLE_EQ(upf->dion(5,5),-7.0938557228E+00);
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EXPECT_DOUBLE_EQ(upf->rho_at[0],0.0);
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EXPECT_DOUBLE_EQ(upf->rho_at[601],3.1742307110E-02);
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ifs.close();
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delete upf;
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}
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#undef private

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