From 044e8c3926b5322742a6f507530555463b601727 Mon Sep 17 00:00:00 2001 From: root Date: Wed, 2 Aug 2023 05:45:35 +0000 Subject: [PATCH] Test: add a unit test to constructor SR from reading csr file --- .../module_hcontainer/test/CMakeLists.txt | 20 +- .../module_hcontainer/test/prepare_unitcell.h | 397 ++++++++++++++++++ .../module_hcontainer/test/support/SR.csr | 375 +++++++++++++++++ ...er_test.cpp => test_hcontainer_output.cpp} | 7 - .../test/test_hcontainer_readCSR.cpp | 166 ++++++++ 5 files changed, 957 insertions(+), 8 deletions(-) create mode 100644 source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h create mode 100644 source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr rename source/module_hamilt_lcao/module_hcontainer/test/{output_hcontainer_test.cpp => test_hcontainer_output.cpp} (95%) create mode 100644 source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt b/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt index 4918a68f9d6..404d66e0c3c 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt @@ -31,7 +31,7 @@ AddTest( AddTest( TARGET test_hcontainer_output LIBS base ${math_libs} device - SOURCES output_hcontainer_test.cpp + SOURCES test_hcontainer_output.cpp tmp_mocks.cpp ../output_hcontainer.cpp ../base_matrix.cpp @@ -41,4 +41,22 @@ AddTest( ../../../module_basis/module_ao/parallel_orbitals.cpp ../../../module_io/sparse_matrix.cpp ) + +install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) + +AddTest( + TARGET test_hcontainer_readCSR + LIBS base ${math_libs} device cell_info + SOURCES test_hcontainer_readCSR.cpp + ../base_matrix.cpp + ../hcontainer.cpp + ../atom_pair.cpp + ../output_hcontainer.cpp + ../../../module_basis/module_ao/parallel_2d.cpp + ../../../module_basis/module_ao/parallel_orbitals.cpp + ../../../module_io/sparse_matrix.cpp + ../../../module_io/csr_reader.cpp + ../../../module_io/file_reader.cpp + ../../../module_io/output.cpp +) endif() \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h b/source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h new file mode 100644 index 00000000000..98eed96e248 --- /dev/null +++ b/source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h @@ -0,0 +1,397 @@ +#ifndef PREPARE_UNITCELL_H +#define PREPARE_UNITCELL_H +#include +#include +#include "module_base/mathzone.h" + +class UcellTestPrepare +{ +public: + UcellTestPrepare()=default; + UcellTestPrepare(std::string latname_in, + int lmaxmax_in, + bool init_vel_in, + bool selective_dynamics_in, + bool relax_new_in, + std::string fixed_axes_in, + double lat0_in, + std::valarray latvec_in, + std::vector elements_in, + std::vector pp_files_in, + std::vector pp_types_in, + std::vector orb_files_in, + std::valarray natom_in, + std::vector atomic_mass_in, + std::string coor_type_in, + std::valarray coordinates_in); + UcellTestPrepare(std::string latname_in, + int lmaxmax_in, + bool init_vel_in, + bool selective_dynamics_in, + bool relax_new_in, + std::string fixed_axes_in, + double lat0_in, + std::valarray latvec_in, + std::vector elements_in, + std::vector pp_files_in, + std::vector pp_types_in, + std::vector orb_files_in, + std::valarray natom_in, + std::vector atomic_mass_in, + std::string coor_type_in, + std::valarray coordinates_in, + std::valarray mbl_in, + std::valarray velocity_in); + UcellTestPrepare(const UcellTestPrepare &utp); + + std::string latname; + int lmaxmax; + bool init_vel; + bool selective_dynamics; + bool relax_new; + std::string fixed_axes; + double lat0; + std::valarray latvec; + std::vector elements; + std::vector pp_files; + std::vector pp_types; + std::vector orb_files; + std::valarray natom; + std::vector atomic_mass; + std::string coor_type; + std::valarray coordinates; + std::valarray mbl; + std::valarray velocity; + // ntype + int ntype; + int atomic_index; + + UnitCell* SetUcellInfo(const std::vector& nw, int& nlocal) + { + //basic info + this->ntype = this->elements.size(); + static UnitCell ucell; + ucell.setup(this->latname, this->ntype, this->lmaxmax, this->init_vel, this->fixed_axes); + delete[] ucell.atom_label; + delete[] ucell.atom_mass; + delete[] ucell.pseudo_fn; + delete[] ucell.pseudo_type; + delete[] ucell.orbital_fn; + delete[] ucell.magnet.start_magnetization; // mag set here + ucell.atom_label = new std::string[ucell.ntype]; + ucell.atom_mass = new double[ucell.ntype]; + ucell.pseudo_fn = new std::string[ucell.ntype]; + ucell.pseudo_type = new std::string[ucell.ntype]; + ucell.orbital_fn = new std::string[ucell.ntype]; + ucell.magnet.start_magnetization = new double[ucell.ntype]; // mag set here + ucell.magnet.ux_[0] = 0.0; // ux_ set here + ucell.magnet.ux_[1] = 0.0; + ucell.magnet.ux_[2] = 0.0; + for (int it = 0; it < ucell.ntype; ++it) + { + ucell.atom_label[it] = this->elements[it]; + ucell.atom_mass[it] = this->atomic_mass[it]; + ucell.pseudo_fn[it] = this->pp_files[it]; + ucell.pseudo_type[it] = this->pp_types[it]; + ucell.orbital_fn[it] = this->orb_files[it]; + ucell.magnet.start_magnetization[it] = 0.0; // mag set here + } + // lattice info + ucell.lat0 = this->lat0; + ucell.lat0_angstrom = ucell.lat0 * 0.529177; + ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0; + ucell.tpiba2 = ucell.tpiba * ucell.tpiba; + ucell.latvec.e11 = this->latvec[0]; + ucell.latvec.e12 = this->latvec[1]; + ucell.latvec.e13 = this->latvec[2]; + ucell.latvec.e21 = this->latvec[3]; + ucell.latvec.e22 = this->latvec[4]; + ucell.latvec.e23 = this->latvec[5]; + ucell.latvec.e31 = this->latvec[6]; + ucell.latvec.e32 = this->latvec[7]; + ucell.latvec.e33 = this->latvec[8]; + ucell.a1.x = ucell.latvec.e11; + ucell.a1.y = ucell.latvec.e12; + ucell.a1.z = ucell.latvec.e13; + ucell.a2.x = ucell.latvec.e21; + ucell.a2.y = ucell.latvec.e22; + ucell.a2.z = ucell.latvec.e23; + ucell.a3.x = ucell.latvec.e31; + ucell.a3.y = ucell.latvec.e32; + ucell.a3.z = ucell.latvec.e33; + ucell.GT = ucell.latvec.Inverse(); + ucell.G = ucell.GT.Transpose(); + ucell.GGT = ucell.G * ucell.GT; + ucell.invGGT = ucell.GGT.Inverse(); + ucell.omega = std::abs(ucell.latvec.Det()) * (ucell.lat0) * (ucell.lat0) * (ucell.lat0); + // atomic info + ucell.Coordinate = this->coor_type; + ucell.atoms = new Atom[ucell.ntype]; + ucell.set_atom_flag = true; + this->atomic_index = 0; + for (int it = 0; it < ucell.ntype; ++it) + { + ucell.atoms[it].label = this->elements[it]; + /* + ucell.atoms[it].nw = 0; + ucell.atoms[it].nwl = 2; + delete[] ucell.atoms[it].l_nchi; + ucell.atoms[it].l_nchi = new int[ ucell.atoms[it].nwl+1]; + for(int L=0; Lnatom[it]; + // coordinates and related physical quantities + delete[] ucell.atoms[it].tau; + delete[] ucell.atoms[it].dis; + delete[] ucell.atoms[it].taud; + delete[] ucell.atoms[it].vel; + delete[] ucell.atoms[it].mag; + delete[] ucell.atoms[it].angle1; + delete[] ucell.atoms[it].angle2; + delete[] ucell.atoms[it].m_loc_; + delete[] ucell.atoms[it].mbl; + ucell.atoms[it].tau = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].dis = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].taud = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].vel = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].mag = new double[ucell.atoms[it].na]; + ucell.atoms[it].angle1 = new double[ucell.atoms[it].na]; + ucell.atoms[it].angle2 = new double[ucell.atoms[it].na]; + ucell.atoms[it].m_loc_ = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].mbl = new ModuleBase::Vector3[ucell.atoms[it].na]; + ucell.atoms[it].mass = ucell.atom_mass[it]; // mass set here + for (int ia = 0; ia < ucell.atoms[it].na; ++ia) + { + if (ucell.Coordinate == "Direct") + { + ucell.atoms[it].taud[ia].x = this->coordinates[this->atomic_index * 3 + 0]; + ucell.atoms[it].taud[ia].y = this->coordinates[this->atomic_index * 3 + 1]; + ucell.atoms[it].taud[ia].z = this->coordinates[this->atomic_index * 3 + 2]; + ucell.atoms[it].tau[ia] = ucell.atoms[it].taud[ia] * ucell.latvec; + } + else if (ucell.Coordinate == "Cartesian") + { + ucell.atoms[it].tau[ia].x = this->coordinates[this->atomic_index * 3 + 0]; + ucell.atoms[it].tau[ia].y = this->coordinates[this->atomic_index * 3 + 1]; + ucell.atoms[it].tau[ia].z = this->coordinates[this->atomic_index * 3 + 2]; + ModuleBase::Mathzone::Cartesian_to_Direct(ucell.atoms[it].tau[ia].x, + ucell.atoms[it].tau[ia].y, + ucell.atoms[it].tau[ia].z, + ucell.latvec.e11, + ucell.latvec.e12, + ucell.latvec.e13, + ucell.latvec.e21, + ucell.latvec.e22, + ucell.latvec.e23, + ucell.latvec.e31, + ucell.latvec.e32, + ucell.latvec.e33, + ucell.atoms[it].taud[ia].x, + ucell.atoms[it].taud[ia].y, + ucell.atoms[it].taud[ia].z); + } + ucell.atoms[it].dis[ia].set(0, 0, 0); + if (this->init_vel) + { + ucell.atoms[it].vel[ia].x = this->velocity[this->atomic_index * 3 + 0]; + ucell.atoms[it].vel[ia].y = this->velocity[this->atomic_index * 3 + 1]; + ucell.atoms[it].vel[ia].z = this->velocity[this->atomic_index * 3 + 2]; + } + else + { + ucell.atoms[it].vel[ia].set(0, 0, 0); + } + ucell.atoms[it].m_loc_[ia].set(0, 0, 0); + ucell.atoms[it].angle1[ia] = 0; + ucell.atoms[it].angle2[ia] = 0; + if (this->selective_dynamics) + { + ucell.atoms[it].mbl[ia].x = this->mbl[this->atomic_index * 3 + 0]; + ucell.atoms[it].mbl[ia].y = this->mbl[this->atomic_index * 3 + 1]; + ucell.atoms[it].mbl[ia].z = this->mbl[this->atomic_index * 3 + 2]; + } + else + { + ucell.atoms[it].mbl[ia] = {1, 1, 1}; + } + ++(this->atomic_index); + } + } + ucell.nat = this->natom.sum(); + // set_nw + assert(nw.size() == ucell.ntype); + for (int it = 0; it < ucell.ntype; ++it) + { + ucell.atoms[it].nw = nw[it]; + } + // cal_nloc + for (int it = 0; it < ucell.ntype; ++it) + { + nlocal += ucell.atoms[it].na * ucell.atoms[it].nw; + } + // cal_namax + int namax = 0; + for (int it = 0; it < ucell.ntype; ++it) + { + namax = std::max(namax, ucell.atoms[it].na); + } + ucell.namax = namax; + // cal_index + assert(nlocal > 0); + delete[] ucell.iwt2iat; + delete[] ucell.iwt2iw; + delete[] ucell.iat2it; + delete[] ucell.iat2ia; + ucell.iwt2iat = new int[nlocal]; + ucell.iwt2iw = new int[nlocal]; + ucell.iat2it = new int[ucell.nat]; + ucell.iat2ia = new int[ucell.nat]; // set_iat2itia + ucell.itia2iat.create(ucell.ntype, ucell.namax); + ucell.iat2iwt.resize(ucell.nat); + int iat = 0; + int iwt = 0; + for (int it = 0; it < ucell.ntype; it++) + { + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + ucell.iat2it[iat] = it; + ucell.iat2ia[iat] = ia; + ucell.itia2iat(it, ia) = iat; + ucell.iat2iwt[iat] = iwt; + for (int iw = 0; iw < ucell.atoms[it].nw; iw++) + { + ucell.iwt2iat[iwt] = iat; + ucell.iwt2iw[iwt] = iw; + ++iwt; + } + ++iat; + } + } + return &ucell; + } +}; + +UcellTestPrepare::UcellTestPrepare(std::string latname_in, + int lmaxmax_in, + bool init_vel_in, + bool selective_dynamics_in, + bool relax_new_in, + std::string fixed_axes_in, + double lat0_in, + std::valarray latvec_in, + std::vector elements_in, + std::vector pp_files_in, + std::vector pp_types_in, + std::vector orb_files_in, + std::valarray natom_in, + std::vector atomic_mass_in, + std::string coor_type_in, + std::valarray coordinates_in): + latname(latname_in), + lmaxmax(lmaxmax_in), + init_vel(init_vel_in), + selective_dynamics(selective_dynamics_in), + relax_new(relax_new_in), + fixed_axes(fixed_axes_in), + lat0(lat0_in), + latvec(latvec_in), + elements(elements_in), + pp_files(pp_files_in), + pp_types(pp_types_in), + orb_files(orb_files_in), + natom(natom_in), + atomic_mass(atomic_mass_in), + coor_type(coor_type_in), + coordinates(coordinates_in) +{ + mbl = {0}; + velocity = {0}; +} + +UcellTestPrepare::UcellTestPrepare(std::string latname_in, + int lmaxmax_in, + bool init_vel_in, + bool selective_dynamics_in, + bool relax_new_in, + std::string fixed_axes_in, + double lat0_in, + std::valarray latvec_in, + std::vector elements_in, + std::vector pp_files_in, + std::vector pp_types_in, + std::vector orb_files_in, + std::valarray natom_in, + std::vector atomic_mass_in, + std::string coor_type_in, + std::valarray coordinates_in, + std::valarray mbl_in, + std::valarray velocity_in): + latname(latname_in), + lmaxmax(lmaxmax_in), + init_vel(init_vel_in), + selective_dynamics(selective_dynamics_in), + relax_new(relax_new_in), + fixed_axes(fixed_axes_in), + lat0(lat0_in), + latvec(latvec_in), + elements(elements_in), + pp_files(pp_files_in), + pp_types(pp_types_in), + orb_files(orb_files_in), + natom(natom_in), + atomic_mass(atomic_mass_in), + coor_type(coor_type_in), + coordinates(coordinates_in), + mbl(mbl_in), + velocity(velocity_in) // velocity assume the existence of mbl in print_stru_file() +{} + +UcellTestPrepare::UcellTestPrepare(const UcellTestPrepare &utp): + latname(utp.latname), + lmaxmax(utp.lmaxmax), + init_vel(utp.init_vel), + selective_dynamics(utp.selective_dynamics), + relax_new(utp.relax_new), + fixed_axes(utp.fixed_axes), + lat0(utp.lat0), + latvec(utp.latvec), + elements(utp.elements), + pp_files(utp.pp_files), + pp_types(utp.pp_types), + orb_files(utp.orb_files), + natom(utp.natom), + atomic_mass(utp.atomic_mass), + coor_type(utp.coor_type), + coordinates(utp.coordinates), + mbl(utp.mbl), + velocity(utp.velocity) // velocity assume the existence of mbl in print_stru_file() +{} + +std::map UcellTestLib +{ + {"Si", UcellTestPrepare( + "fcc", //latname + 2, //lmaxmax + true, //init_vel + true, //selective_dyanmics + true, //relax_new + "volume", //fixed_axes + 10.2, //lat0 + {-0.5,0.0,0.5, //latvec + 0.0,0.5,0.5, + -0.5,0.5,0.0}, + {"Si"}, //elements + {"Si.upf"}, //upf file + {"upf201"}, //upf types + {"Si.orb"}, //orb file + {2}, //number of each elements + {28.0}, //atomic mass + "Cartesian", //coordination type + {0.0,0.0,0.0, //atomic coordinates + 0.25,0.25,0.25})} +}; +#endif diff --git a/source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr b/source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr new file mode 100644 index 00000000000..874504ea537 --- /dev/null +++ b/source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr @@ -0,0 +1,375 @@ +STEP: 0 +Matrix Dimension of S(R): 26 +Matrix number of S(R): 93 +-2 -1 0 169 + 1.25466617e-06 1.34349826e-05 1.31792447e-06 -6.58962236e-06 -3.95377341e-06 -4.39772254e-06 2.19886127e-05 1.31931676e-05 -2.43510507e-06 -1.31803928e-06 -7.90823570e-07 2.10886285e-06 3.95411785e-06 1.34349826e-05 1.43209127e-04 1.42696266e-05 -7.13481329e-05 -4.28088798e-05 -4.75690104e-05 2.37845052e-04 1.42707031e-04 -2.56801146e-05 -1.38997698e-05 -8.33986187e-06 2.22396317e-05 4.16993094e-05 -1.31792447e-06 -1.42696266e-05 -7.59910514e-07 7.04340302e-06 4.22604181e-06 2.62355898e-06 -2.36453257e-05 -1.41871954e-05 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4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 diff --git a/source/module_hamilt_lcao/module_hcontainer/test/output_hcontainer_test.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp similarity index 95% rename from source/module_hamilt_lcao/module_hcontainer/test/output_hcontainer_test.cpp rename to source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp index cda35ddcc73..412c676f885 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/output_hcontainer_test.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp @@ -69,13 +69,6 @@ TEST_F(OutputHContainerTest, Write) Parallel_Orbitals ParaV; ParaV.atom_begin_row.resize(3); ParaV.atom_begin_col.resize(3); - // Here is a bug, "nat" is 2 in this test, but - // the Parallel_Orbitals::get_col_size function - // will run "iat += 1" even if iat == nat - 1 - // resulting in wrong indexing of atom_begin_col - // so it is resized to 3 to avoid this bug temporarily - // @ 2023-07-26 - // this bug is expected to be fixed soon for (int i = 0; i < 3; i++) { ParaV.atom_begin_row[i] = i * 2; diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp new file mode 100644 index 00000000000..72a8df168fd --- /dev/null +++ b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp @@ -0,0 +1,166 @@ +#include + +#include "../hcontainer.h" +#include "../output_hcontainer.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" +#include "module_io/csr_reader.h" +#include "prepare_unitcell.h" + +// mock functions +#ifdef __LCAO +InfoNonlocal::InfoNonlocal() +{ +} +InfoNonlocal::~InfoNonlocal() +{ +} +LCAO_Orbitals::LCAO_Orbitals() +{ +} +LCAO_Orbitals::~LCAO_Orbitals() +{ +} +#endif +Magnetism::Magnetism() +{ + this->tot_magnetization = 0.0; + this->abs_magnetization = 0.0; + this->start_magnetization = nullptr; +} +Magnetism::~Magnetism() +{ + delete[] this->start_magnetization; +} +// mocke functions + +/************************************************ + * unit test of read and output hcontainer + ***********************************************/ + +/** + * This unit test read sparse matrices of SR + * from a file SR.csr, construct SR using + * hamilt::HContainer and output the + * matrices of SR to a file SR.out. + */ + +class ReadHContainerTest : public testing::Test +{ + protected: + UnitCell* ucell; + UcellTestPrepare utp = UcellTestLib["Si"]; + // nw is the number of orbitals of each atom + // it should container ucell.nat elements + std::vector nw = {13}; + int nlocal; + void SetUp() override + { + ucell = utp.SetUcellInfo(nw, nlocal); + } +}; + +TEST_F(ReadHContainerTest, ReadAndOutputHContainer) +{ + // read SR + std::string filename = "./support/SR.csr"; + ModuleIO::csrFileReader csr(filename); + // std::cout << "csr.getStep " << csr.getStep() << std::endl; + // std::cout << "csr.getMatrixDimension " << csr.getMatrixDimension() << std::endl; + // std::cout << "csr.getNumberOfR " << csr.getNumberOfR() << std::endl; + // std::cout << "nlocal " << nlocal << std::endl; + // + // construct paraV + Parallel_Orbitals paraV; + std::ofstream ofs("test.log"); + paraV.set_global2local(nlocal, nlocal, false, ofs); + ofs.close(); + remove("test.log"); + paraV.set_atomic_trace(ucell->iat2iwt.data(), ucell->nat, nlocal); + // std::cout << paraV.atom_begin_col[0] << " " << paraV.atom_begin_col[1] << std::endl; + // std::cout << paraV.atom_begin_row[0] << " " << paraV.atom_begin_row[1] << std::endl; + // + // construct SR + hamilt::HContainer SR(¶V); + int numberofR = csr.getNumberOfR(); + for (int i = 0; i < numberofR; i++) + { + std::vector RCoord = csr.getRCoordinate(i); + ModuleIO::SparseMatrix sparse_matrix = csr.getMatrix(i); + for (int iat = 0; iat < ucell->nat; iat++) + { + int begin_row = paraV.atom_begin_row[iat]; + int end_row = paraV.atom_begin_row[iat + 1]; + int numberofRow = end_row - begin_row; + for (int jat = 0; jat < ucell->nat; jat++) + { + int begin_col = paraV.atom_begin_col[jat]; + int end_col = paraV.atom_begin_col[jat + 1]; + int numberofCol = end_col - begin_col; + hamilt::BaseMatrix tmp_matrix(numberofRow, numberofCol); + int nnz = 0; + for (const auto& element: sparse_matrix.getElements()) + { + int row = element.first.first; + int col = element.first.second; + if (row < begin_row || row >= end_row || col < begin_col || col >= end_col) + { + continue; + } + tmp_matrix.add_element(row - begin_row, col - begin_col, element.second); + nnz++; + } + if (nnz != 0) + { + auto tmp_ap = hamilt::AtomPair(iat, jat, RCoord[0], RCoord[1], RCoord[2], ¶V); + tmp_ap.convert_add(tmp_matrix, RCoord[0], RCoord[1], RCoord[2]); + SR.insert_pair(tmp_ap); + } + } + } + } + // output SR + std::ofstream ofs_out("SR.out"); + double sparse_threshold = 1e-10; + hamilt::Output_HContainer output_SR(&SR, ¶V, *ucell, ofs_out, sparse_threshold, 8); + // std::cout << SR.size_R_loop() << std::endl; + // output_SR.write(-2, -1, 0); + ofs_out << "STEP: " << 0 << std::endl; + ofs_out << "Matrix Dimension of S(R): " << paraV.get_col_size() << std::endl; + ofs_out << "Matrix number of S(R): " << SR.size_R_loop() << std::endl; + output_SR.write(); + ofs_out.close(); + // + // read in SR.out again + std::string fileout = "SR.out"; + ModuleIO::csrFileReader csr_out(fileout); + EXPECT_EQ(csr.getStep(), csr_out.getStep()); + EXPECT_EQ(csr.getMatrixDimension(), csr_out.getMatrixDimension()); + EXPECT_EQ(csr.getNumberOfR(), csr_out.getNumberOfR()); + // + // compare csr and csr_out + for (int i = 0; i < numberofR; i++) + { + std::vector RCoord = csr.getRCoordinate(i); + ModuleIO::SparseMatrix sparse_matrix = csr.getMatrix(i); + for (int j = 0; j < numberofR; j++) + { + std::vector RCoord_out = csr_out.getRCoordinate(j); + if (RCoord[0] == RCoord_out[0] && RCoord[1] == RCoord_out[1] && RCoord[2] == RCoord_out[2]) + { + ModuleIO::SparseMatrix sparse_matrix_out = csr_out.getMatrix(j); + EXPECT_EQ(sparse_matrix.getElements().size(), sparse_matrix_out.getElements().size()); + for (const auto& element: sparse_matrix.getElements()) + { + int row = element.first.first; + int col = element.first.second; + double value = element.second; + auto it = sparse_matrix_out.getElements().find(std::make_pair(row, col)); + EXPECT_NE(it, sparse_matrix_out.getElements().end()); + EXPECT_NEAR(value, it->second, 1e-10); + } + } + } + } + remove("SR.out"); +}