diff --git a/CMakeLists.txt b/CMakeLists.txt index 3c0d069b3d..25a5e4100d 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -304,6 +304,7 @@ if(SIRIUS_BUILD_APPS) add_subdirectory(apps/atoms) add_subdirectory(apps/hydrogen) add_subdirectory(apps/mini_app) + add_subdirectory(apps/sirius2wannier) if(SIRIUS_USE_NLCGLIB) add_subdirectory(apps/nlcg) endif() diff --git a/apps/sirius2wannier/CMakeLists.txt b/apps/sirius2wannier/CMakeLists.txt new file mode 100644 index 0000000000..84f5310c7d --- /dev/null +++ b/apps/sirius2wannier/CMakeLists.txt @@ -0,0 +1,3 @@ +add_executable(sirius2wannier sirius2wannier.cpp) +target_link_libraries(sirius2wannier PRIVATE sirius_cxx) +install(TARGETS sirius2wannier RUNTIME DESTINATION "${CMAKE_INSTALL_PREFIX}/bin") diff --git a/apps/sirius2wannier/sirius2wannier.cpp b/apps/sirius2wannier/sirius2wannier.cpp new file mode 100644 index 0000000000..f959803b39 --- /dev/null +++ b/apps/sirius2wannier/sirius2wannier.cpp @@ -0,0 +1,106 @@ +#include "apps.hpp" +//#include "k_point/generate_w90_coeffs.hpp" +//#include "nlcglib/apply_hamiltonian.hpp" +#include "hamiltonian/check_wave_functions.hpp" + +std::vector> +load_coordinates(const std::string& fname__) +{ + std::vector> kp; + + //read k coordinates from hdf5 + HDF5_tree fin(fname__, hdf5_access_t::read_only); + std::cout << "read num_kpoints" << std::endl; + int num_kpoints; + fin["K_point_set"].read("num_kpoints", &num_kpoints, 1); + std::cout << "num_kpoints: " << num_kpoints << std::endl; + kp.resize(num_kpoints); + for (int ik = 0; ik < num_kpoints; ik++) { + fin["K_point_set"][ik].read("vk", &kp[ik][0], 3); + std::cout << "ik = " << ik << " kp = { " << kp[ik][0] << " " << kp[ik][1] << " " << kp[ik][2] << std::endl; + } + return kp; +} + +int +main(int argn, char** argv) +{ + cmd_args args(argn, argv, {{"input=", "{string} input file name"}}); + + sirius::initialize(1); + + /* get the input file name */ + auto fpath = args.value("input", "state.h5"); + + if (fs::is_directory(fpath)) { + fpath /= "sirius.h5"; + } + + if (!fs::exists(fpath)) { + if (mpi::Communicator::world().rank() == 0) { + std::cout << "input file does not exist" << std::endl; + } + exit(1); + } + auto fname = fpath.string(); + + /* create simulation context */ + auto ctx = create_sim_ctx(fname, args); + ctx->initialize(); + + /* read the wf */ + auto kp = load_coordinates(fname); + K_point_set kset(*ctx, kp); + std::cout << "kset initialized.\n"; + kset.load(fname); + + /* initialize the ground state */ + DFT_ground_state dft(kset); + auto& potential = dft.potential(); + auto& density = dft.density(); + density.load(fname); + density.generate_paw_density(); + //potential.load(fname); + potential.generate(density, ctx->use_symmetry(), true); + Hamiltonian0 H0(potential, true); + + /* checksum over wavefunctions */ + //for (auto it : kset.spl_num_kpoints()) { + // int ik = it.i; + // auto Hk = H0(*kset.get(ik)); + // for (auto is=0; is< ctx->num_spins(); is++) { + // std::cout << "ik: " << ik << " ispn : "<< is << " " ; + // std::cout << kset.get(ik)->spinor_wave_functions().checksum(memory_t::host, wf::spin_index(is), wf::band_range(0, ctx->num_bands())) << std::endl; + // } + //} + /* check if the wfs diagonalize the hamiltonian and if the eigenvalues are correct */ + + std::cout << "num_spins " << kset.ctx().num_spins() << std::endl; + + for (auto it : kset.spl_num_kpoints()) { + int ik = it.i; + std::cout << "ik = " << ik << std::endl; + auto kp = kset.get(ik); + auto Hk = H0(*kp); + + /* check wave-functions */ + if (true || ctx->cfg().control().verification() >= 2) { + if (ctx->num_mag_dims() == 3) { + auto eval = kp->band_energies(0); + check_wave_functions>(Hk, kp->spinor_wave_functions(), + wf::spin_range(0, 2), + wf::band_range(0, ctx->num_bands()), eval.data()); + } else { + for (int ispn = 0; ispn < ctx->num_spins(); ispn++) { + auto eval = kp->band_energies(ispn); + check_wave_functions>( + Hk, kp->spinor_wave_functions(), wf::spin_range(ispn), wf::band_range(0, ctx->num_bands()), + eval.data()); + } + } + } + + } //kpoint + + //kset.generate_w90_coeffs(); +} diff --git a/examples/pp-pw/Ni/ni_pbesol_v1.4.uspp.F.UPF.json b/examples/pp-pw/Ni/ni_pbesol_v1.4.uspp.F.UPF.json new file mode 100644 index 0000000000..2d5e274641 --- /dev/null +++ b/examples/pp-pw/Ni/ni_pbesol_v1.4.uspp.F.UPF.json @@ -0,0 +1,41248 @@ +{ + "pseudo_potential": { + "header": { + "element": "Ni", + "pseudo_type": "US", + "core_correction": true, + "z_valence": 18.0, + "l_max": 2, + "mesh_size": 865, + "number_of_wfc": 5, + "number_of_proj": 6 + }, + "radial_grid": [ + 0.0, + 1.51324318143e-06, + 3.05235314314e-06, + 4.61777204164e-06, + 6.20994959149e-06, + 7.8293431945e-06, + 9.4764180711e-06, + 1.1151647394e-05, + 1.28555124243e-05, + 1.45885026493e-05, + 1.63511159236e-05, + 1.81438586119e-05, + 1.99672457344e-05, + 2.18218011151e-05, + 2.37080575318e-05, + 2.56265568695e-05, + 2.75778502758e-05, + 2.95624983197e-05, + 3.15810711521e-05, + 3.36341486699e-05, + 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"empty_states_tolerance": 0, + "energy_tolerance": 0.01, + "extra_ortho": false, + "init_eval_old": true, + "init_subspace": "lcao", + "locking": true, + "min_num_res": 0, + "min_occupancy": 1e-14, + "min_tolerance": 1e-13, + "num_singular": -1, + "num_steps": 20, + "relative_tolerance": 0, + "residual_tolerance": 1e-06, + "subspace_size": 2, + "tolerance_ratio": 0, + "tolerance_scale": [0.1,0.5], + "type": "davidson" + }, + "mixer": { + "beta": 0.75, + "beta0": 0.15, + "beta_scaling_factor": 1.0, + "max_history": 8, + "rms_min": 1e-16, + "type": "anderson", + "use_hartree": true + }, + "nlcg": { + "T": 300.0, + "kappa": 0.3, + "maxiter": 300, + "processing_unit": "", + "restart": 10, + "tau": 0.1, + "tol": 1e-09 + }, + "parameters": { + "auto_rmt": 1, + "aw_cutoff": 0.0, + "core_relativity": "dirac", + "density_tol": 1e-06, + "electronic_structure_method": "pseudopotential", + "energy_tol": 1e-06, + "extra_charge": 0, + "gamma_point": false, + "gk_cutoff": 7, + "lmax_apw": -1, + "lmax_pot": -1, + "lmax_rho": -1, + "molecule": false, + "ngridk": [8,8,8], + "nn_radius": -1, + "num_dft_iter": 200, + "num_fv_states": -1, + "num_mag_dims": 3, + "precision_gs": "auto", + "precision_hs": "fp64", + "precision_wf": "fp64", + "pw_cutoff": 30.0, + "reduce_aux_bf": 0, + "shiftk": [0,0,0], + "smearing": "fermi_dirac", + "smearing_width": 0.01, + "so_correction": false, + "use_ibz": true, + "use_scf_correction": true, + "use_symmetry": true, + "valence_relativity": "zora", + "veff_pw_cutoff": 0.0, + "vk": [], + "xc_dens_tre": -1, + "xc_functionals": ["XC_GGA_X_PBE","XC_GGA_C_PBE"] + }, + "settings": { + "auto_enu_tol": 0, + "fp32_to_fp64_rms": 0, + "nprii_aug": 20, + "nprii_beta": 20, + "nprii_rho_core": 20, + "nprii_vloc": 200, + "radial_grid": "exponential, 1.0", + "real_occupation_matrix": true, + "sht_coverage": 0, + "sht_lmax": -1, + "simple_lapw_ri": false, + "smooth_initial_mag": false, + "use_coarse_fft_grid": true, + "xc_use_lapl": false + }, + "unit_cell": { + "atom_coordinate_units": "lattice", + "atom_files": { + "Ni": "ni_pbesol_v1.4.uspp.F.UPF.json" + }, + "atom_types": ["Ni"], + "atoms": { + "Ni": [ + [0.0,0.0,0.0, 1.5, 1.5, 1.5] + ] + }, + "lattice_vectors": [ + [-3.24,0.0,3.24], + [0.0,3.24,3.24], + [-3.24,3.24,0.0] + ], + "lattice_vectors_scale": 1.0 + } +} diff --git a/src/apps.hpp b/src/apps.hpp new file mode 100644 index 0000000000..c675884d71 --- /dev/null +++ b/src/apps.hpp @@ -0,0 +1,76 @@ +#include + +using namespace sirius; +using json = nlohmann::json; +namespace fs = std::filesystem; + +inline void +json_output_common(json& dict__) +{ + dict__["git_hash"] = sirius::git_hash(); + dict__["comm_world_size"] = mpi::Communicator::world().size(); + dict__["threads_per_rank"] = omp_get_max_threads(); +} + +inline void +rewrite_relative_paths(json& dict__, fs::path const& working_directory = fs::current_path()) +{ + // the json.unit_cell.atom_files[] dict might contain relative paths, + // which should be relative to the json file. So better make them + // absolute such that the simulation context does not have to be + // aware of paths. + if (!dict__.count("unit_cell")) { + return; + } + + auto& section = dict__["unit_cell"]; + + if (!section.count("atom_files")) { + return; + } + + auto& atom_files = section["atom_files"]; + + for (auto& label : atom_files.items()) { + label.value() = working_directory / std::string(label.value()); + } +} + +inline auto +preprocess_json_input(std::string fname__) +{ + if (fname__.find("{") == std::string::npos) { + // If it's a file, set the working directory to that file. + auto json = read_json_from_file(fname__); + rewrite_relative_paths(json, fs::path{fname__}.parent_path()); + return json; + } else { + // Raw JSON input + auto json = read_json_from_string(fname__); + rewrite_relative_paths(json); + return json; + } +} + +inline auto +create_sim_ctx(std::string fname__, cmd_args const& args__) +{ + std::string config_string; + if (isHDF5(fname__)) { + config_string = fname__; + } else { + auto json = preprocess_json_input(fname__); + config_string = json.dump(); + } + + auto ctx = std::make_unique(config_string); + + auto& inp = ctx->cfg().parameters(); + if (inp.gamma_point() && !(inp.ngridk()[0] * inp.ngridk()[1] * inp.ngridk()[2] == 1)) { + RTE_THROW("this is not a Gamma-point calculation") + } + + ctx->import(args__); + + return ctx; +} diff --git a/src/context/simulation_context.cpp b/src/context/simulation_context.cpp index 0f59a030a1..c6e172b4bb 100644 --- a/src/context/simulation_context.cpp +++ b/src/context/simulation_context.cpp @@ -1207,6 +1207,7 @@ Simulation_context::create_storage_file(std::string name__) const } auto config = this->serialize()["config"]; config.erase("locked"); + config["control"].erase("processing_unit"); config["control"].erase("mpi_grid_dims"); config["control"].erase("fft_mode"); config["control"].erase("gen_evp_solver_name"); diff --git a/src/density/density.hpp b/src/density/density.hpp index 6274675bd3..bf64917ba2 100644 --- a/src/density/density.hpp +++ b/src/density/density.hpp @@ -535,6 +535,7 @@ class Density : public Field4D std::array, 3> get_magnetisation() const; + /// Print info about charges and magnetic moments. void print_info(std::ostream& out__) const; diff --git a/src/dft/dft_ground_state.cpp b/src/dft/dft_ground_state.cpp index 7d47b24465..64ef0efccc 100644 --- a/src/dft/dft_ground_state.cpp +++ b/src/dft/dft_ground_state.cpp @@ -383,7 +383,7 @@ DFT_ground_state::find(double density_tol__, double energy_tol__, double iter_so } // potential_.save(storage_file_name); density_.save(storage_file_name); - // kset_.save(storage_file_name); + kset_.save(storage_file_name); } auto tstop = std::chrono::high_resolution_clock::now(); diff --git a/src/hamiltonian/check_wave_functions.hpp b/src/hamiltonian/check_wave_functions.hpp index c1a9dd145a..fc9e91f6ec 100644 --- a/src/hamiltonian/check_wave_functions.hpp +++ b/src/hamiltonian/check_wave_functions.hpp @@ -21,7 +21,7 @@ namespace sirius { template void -check_wave_functions(Hamiltonian_k> const& Hk__, wf::Wave_functions& psi__, wf::spin_range sr__, +check_wave_functions(Hamiltonian_k const& Hk__, wf::Wave_functions& psi__, wf::spin_range sr__, wf::band_range br__, double* eval__) { wf::Wave_functions hpsi(psi__.gkvec_sptr(), psi__.num_md(), wf::num_bands(br__.size()), memory_t::host); @@ -30,7 +30,7 @@ check_wave_functions(Hamiltonian_k> const& Hk__, wf::Wave_functions la::dmatrix ovlp(br__.size(), br__.size()); /* apply Hamiltonian and S operators to the wave-functions */ - Hk__.template apply_h_s(sr__, br__, psi__, &hpsi, &spsi); + Hk__.template apply_h_s(memory_t::host, sr__, br__, psi__, &hpsi, &spsi); wf::inner(Hk__.H0().ctx().spla_context(), memory_t::host, sr__, psi__, br__, spsi, br__, ovlp, 0, 0); @@ -49,13 +49,13 @@ check_wave_functions(Hamiltonian_k> const& Hk__, wf::Wave_functions for (int ig = 0; ig < psi__.gkvec().count(); ig++) { /* H|psi> - e S|psi> */ auto z = hpsi.pw_coeffs(ig, s1, wf::band_index(ib)) - - spsi.pw_coeffs(ig, s1, wf::band_index(ib)) * static_cast>(eval__[ib]); + spsi.pw_coeffs(ig, s1, wf::band_index(ib)) * static_cast(eval__[ib]); l2norm += std::real(z * std::conj(z)); } - psi__.gkvec().comm().allreduce(&l2norm, 1); - l2norm = std::sqrt(l2norm); - std::cout << "[check_wave_functions] band : " << ib << ", residual l2norm : " << l2norm << std::endl; } + psi__.gkvec().comm().allreduce(&l2norm, 1); + l2norm = std::sqrt(l2norm); + std::cout << "[check_wave_functions] band : " << ib << ", residual l2norm : " << l2norm << std::endl; } } diff --git a/src/hamiltonian/davidson.hpp b/src/hamiltonian/davidson.hpp index 9e44e05df0..a0c78a3c56 100644 --- a/src/hamiltonian/davidson.hpp +++ b/src/hamiltonian/davidson.hpp @@ -181,7 +181,7 @@ davidson(Hamiltonian_k const& Hk__, K_point& kp__, wf::num_bands num_bands /* alias for memory pool */ auto& mp = get_memory_pool(ctx.host_memory_t()); - memory_t mem = ctx.processing_unit_memory_t(); + auto mem = ctx.processing_unit_memory_t(); /* allocate wave-functions */ @@ -392,7 +392,7 @@ davidson(Hamiltonian_k const& Hk__, K_point& kp__, wf::num_bands num_bands *sphi_extra, s, wf::band_range(0, num_extra_phi)); } } else { - Hk__.template apply_h_s(sr, wf::band_range(0, num_bands__.get()), *phi, hphi.get(), sphi.get()); + Hk__.template apply_h_s(mem, sr, wf::band_range(0, num_bands__.get()), *phi, hphi.get(), sphi.get()); } break; } @@ -400,7 +400,7 @@ davidson(Hamiltonian_k const& Hk__, K_point& kp__, wf::num_bands num_bands if (ctx.full_potential()) { Hk__.apply_fv_h_o(true, false, wf::band_range(0, num_bands__.get()), *phi, nullptr, sphi.get()); } else { - Hk__.template apply_h_s(sr, wf::band_range(0, num_bands__.get()), *phi, nullptr, sphi.get()); + Hk__.template apply_h_s(mem, sr, wf::band_range(0, num_bands__.get()), *phi, nullptr, sphi.get()); } break; } @@ -770,7 +770,7 @@ davidson(Hamiltonian_k const& Hk__, K_point& kp__, wf::num_bands num_bands /* for pseudopotential case we first project out the old subspace; this takes little less * operations and gives a slighly more stable procedure, especially for fp32 */ project_out_subspace(ctx.spla_context(), mem, sr, *phi, *sphi, N, expand_with, H); - Hk__.template apply_h_s(sr, wf::band_range(N, N + expand_with), *phi, hphi.get(), + Hk__.template apply_h_s(mem, sr, wf::band_range(N, N + expand_with), *phi, hphi.get(), sphi.get()); for (int j = 0; j < num_ortho_steps; j++) { wf::orthogonalize(ctx.spla_context(), mem, sr, wf::band_range(0, N), @@ -786,7 +786,7 @@ davidson(Hamiltonian_k const& Hk__, K_point& kp__, wf::num_bands num_bands if (ctx.full_potential()) { Hk__.apply_fv_h_o(true, false, wf::band_range(N, N + expand_with), *phi, nullptr, sphi.get()); } else { - Hk__.template apply_h_s(sr, wf::band_range(N, N + expand_with), *phi, nullptr, sphi.get()); + Hk__.template apply_h_s(mem, sr, wf::band_range(N, N + expand_with), *phi, nullptr, sphi.get()); } for (int j = 0; j < num_ortho_steps; j++) { wf::orthogonalize(ctx.spla_context(), mem, sr, wf::band_range(0, N), diff --git a/src/hamiltonian/diagonalize_pp.hpp b/src/hamiltonian/diagonalize_pp.hpp index 3186e85937..7a6c679441 100644 --- a/src/hamiltonian/diagonalize_pp.hpp +++ b/src/hamiltonian/diagonalize_pp.hpp @@ -209,10 +209,16 @@ diag_S_davidson(Hamiltonian_k const& Hk__, K_point& kp__) { PROFILE("sirius::diag_S_davidson"); - RTE_THROW("implement this"); - auto& ctx = Hk__.H0().ctx(); + if (ctx.num_mag_dims() == 3) { + std::cout << "diag_S_davidson must be implemented for non-collinear case" << std::endl; + + mdarray, 1> eval({1}); + eval(0) = 1; + return eval; + } + auto& itso = ctx.cfg().iterative_solver(); /* for overlap matrix we do non-magnetic or non-collinear diagonalization */ diff --git a/src/hamiltonian/hamiltonian.hpp b/src/hamiltonian/hamiltonian.hpp index f50d451a03..976bbfec8a 100644 --- a/src/hamiltonian/hamiltonian.hpp +++ b/src/hamiltonian/hamiltonian.hpp @@ -456,7 +456,7 @@ class Hamiltonian_k */ template std::enable_if_t>::value, void> - apply_h_s(wf::spin_range spins__, wf::band_range br__, wf::Wave_functions const& phi__, + apply_h_s(memory_t mem__, wf::spin_range spins__, wf::band_range br__, wf::Wave_functions const& phi__, wf::Wave_functions* hphi__, wf::Wave_functions* sphi__) const { PROFILE("sirius::Hamiltonian_k::apply_h_s"); @@ -469,13 +469,11 @@ class Hamiltonian_k kp_.gkvec_fft_sptr(), spins__, phi__, *hphi__, br__); } - auto mem = H0().ctx().processing_unit_memory_t(); - if (pcs) { - auto cs = phi__.checksum(mem, br__); + auto cs = phi__.checksum(mem__, br__); print_checksum("phi", cs, RTE_OUT(H0().ctx().out())); if (hphi__) { - auto cs = hphi__->checksum(mem, br__); + auto cs = hphi__->checksum(mem__, br__); print_checksum("hloc_phi", cs, RTE_OUT(H0().ctx().out())); } } @@ -484,7 +482,7 @@ class Hamiltonian_k if (sphi__ != nullptr) { for (auto s = spins__.begin(); s != spins__.end(); s++) { auto sp = phi__.actual_spin_index(s); - wf::copy(mem, phi__, sp, br__, *sphi__, sp, br__); + wf::copy(mem__, phi__, sp, br__, *sphi__, sp, br__); } } @@ -492,7 +490,7 @@ class Hamiltonian_k if (H0().ctx().unit_cell().max_mt_basis_size()) { auto bp_generator = kp_.beta_projectors().make_generator(); auto beta_coeffs = bp_generator.prepare(); - apply_non_local_D_Q(mem, spins__, br__, bp_generator, beta_coeffs, phi__, &H0().D(), hphi__, + apply_non_local_D_Q(mem__, spins__, br__, bp_generator, beta_coeffs, phi__, &H0().D(), hphi__, &H0().Q(), sphi__); } @@ -504,11 +502,11 @@ class Hamiltonian_k if (pcs) { if (hphi__) { - auto cs = hphi__->checksum(mem, br__); + auto cs = hphi__->checksum(mem__, br__); print_checksum("hphi", cs, RTE_OUT(H0().ctx().out())); } if (sphi__) { - auto cs = sphi__->checksum(mem, br__); + auto cs = sphi__->checksum(mem__, br__); print_checksum("hsphi", cs, RTE_OUT(H0().ctx().out())); } } @@ -522,7 +520,7 @@ class Hamiltonian_k RTE_THROW("implement this"); } - /// apply S operator + /// Apply S operator. /** \tparam F Type of the subspace matrix. * \param [in] spins Range of spins. * \param [in] br Range of bands. diff --git a/src/hamiltonian/initialize_subspace.hpp b/src/hamiltonian/initialize_subspace.hpp index 7da9cfa2f5..09910c7aa2 100644 --- a/src/hamiltonian/initialize_subspace.hpp +++ b/src/hamiltonian/initialize_subspace.hpp @@ -172,7 +172,7 @@ initialize_subspace(Hamiltonian_k const& Hk__, K_point& kp__, int num_ao__ for (int ispn_step = 0; ispn_step < ctx.num_spinors(); ispn_step++) { /* apply Hamiltonian and overlap operators to the new basis functions */ - Hk__.template apply_h_s(ctx.num_mag_dims() == 3 ? wf::spin_range(0, 2) : wf::spin_range(ispn_step), + Hk__.template apply_h_s(mem, ctx.num_mag_dims() == 3 ? wf::spin_range(0, 2) : wf::spin_range(ispn_step), wf::band_range(0, num_phi_tot), phi, &hphi, &ophi); /* do some checks */ diff --git a/src/hamiltonian/local_operator.cpp b/src/hamiltonian/local_operator.cpp index 18cd99fc25..03bf563f8e 100644 --- a/src/hamiltonian/local_operator.cpp +++ b/src/hamiltonian/local_operator.cpp @@ -507,8 +507,6 @@ Local_operator::apply_fplapw(fft::spfft_transform_type& spfftk__, std::sha } } - // auto& mp = const_cast(ctx_).mem_pool(memory_t::host); - auto spl_num_wf = phi_fft.spl_num_wf(); /* number of real-space points in the local part of FFT buffer */ diff --git a/src/k_point/k_point.cpp b/src/k_point/k_point.cpp index a7ece6ae4c..90b8a85b00 100644 --- a/src/k_point/k_point.cpp +++ b/src/k_point/k_point.cpp @@ -534,15 +534,11 @@ K_point::save(std::string const& name__, int id__) const /* create /K_point_set/ik */ fout["K_point_set"].create_node(id__); fout["K_point_set"][id__].write("vk", &vk_[0], 3); + auto ngkvec = num_gkvec(); + fout["K_point_set"][id__].write("num_gkvec", &ngkvec, 1); fout["K_point_set"][id__].write("band_energies", band_energies_); fout["K_point_set"][id__].write("band_occupancies", band_occupancies_); - /* save the entire G+k object */ - // TODO: only the list of z-columns is probably needed to recreate the G+k vectors - // serializer s; - // gkvec().pack(s); - // fout["K_point_set"][id__].write("gkvec", s.stream()); - /* save the order of G-vectors */ mdarray gv({3, num_gkvec()}); for (int i = 0; i < num_gkvec(); i++) { @@ -552,115 +548,87 @@ K_point::save(std::string const& name__, int id__) const } } fout["K_point_set"][id__].write("gvec", gv); - fout["K_point_set"][id__].create_node("bands"); + fout["K_point_set"][id__].create_node("wave_functions"); for (int i = 0; i < ctx_.num_bands(); i++) { - fout["K_point_set"][id__]["bands"].create_node(i); - fout["K_point_set"][id__]["bands"][i].create_node("spinor_wave_function"); + fout["K_point_set"][id__]["wave_functions"].create_node(i); for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - fout["K_point_set"][id__]["bands"][i]["spinor_wave_function"].create_node(ispn); + fout["K_point_set"][id__]["wave_functions"][i].create_node(ispn); } } } /* wait for rank 0 */ comm().barrier(); - // int gkvec_count = gkvec().count(); - // int gkvec_offset = gkvec().offset(); - // std::vector> wf_tmp(num_gkvec()); + int gkvec_count = gkvec().count(); + int gkvec_offset = gkvec().offset(); + std::vector> wf_tmp(num_gkvec()); - // std::unique_ptr fout; + std::unique_ptr fout; /* rank 0 opens a file */ - // if (comm().rank() == 0) { - // fout = std::make_unique(name__, sddk::hdf5_access_t::read_write); - // } - - RTE_THROW("re-implement"); - - ///* store wave-functions */ - // for (int i = 0; i < ctx_.num_bands(); i++) { - // for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - // /* gather full column of PW coefficients on rank 0 */ - // comm().gather(&spinor_wave_functions_->pw_coeffs(ispn).prime(0, i), wf_tmp.data(), gkvec_offset, - // gkvec_count, 0); - // if (comm().rank() == 0) { - // (*fout)["K_point_set"][id__]["bands"][i]["spinor_wave_function"][ispn].write("pw", wf_tmp); - // } - // } - // comm().barrier(); - // } + if (comm().rank() == 0) { + fout = std::make_unique(name__, hdf5_access_t::read_write); + } + + /* store wave-functions */ + for (int i = 0; i < ctx_.num_bands(); i++) { + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + /* gather full column of PW coefficients on rank 0 */ + comm().gather( + &spinor_wave_functions_->pw_coeffs(0, sirius::wf::spin_index(ispn), sirius::wf::band_index(i)), + wf_tmp.data(), gkvec_offset, gkvec_count, 0); + if (comm().rank() == 0) { + (*fout)["K_point_set"][id__]["wave_functions"][i][ispn].write("pw", reinterpret_cast(wf_tmp.data()), + static_cast(wf_tmp.size() * 2)); + } + } + } } template void -K_point::load(HDF5_tree h5in, int id) +K_point::load(HDF5_tree h5in, int id__) { - RTE_THROW("not implemented"); - //== band_energies_.resize(ctx_.num_bands()); - //== h5in[id].read("band_energies", band_energies_); - - //== band_occupancies_.resize(ctx_.num_bands()); - //== h5in[id].read("band_occupancies", band_occupancies_); - //== - //== h5in[id].read_mdarray("fv_eigen_vectors", fv_eigen_vectors_panel_); - //== h5in[id].read_mdarray("sv_eigen_vectors", sv_eigen_vectors_); -} + h5in[id__].read("band_energies", band_energies_); + h5in[id__].read("band_occupancies", band_occupancies_); -//== void K_point::save_wave_functions(int id) -//== { -//== if (ctx_.mpi_grid().root(1 << _dim_col_)) -//== { -//== HDF5_tree fout(storage_file_name, false); -//== -//== fout["K_points"].create_node(id); -//== fout["K_points"][id].write("coordinates", &vk_[0], 3); -//== fout["K_points"][id].write("mtgk_size", mtgk_size()); -//== fout["K_points"][id].create_node("spinor_wave_functions"); -//== fout["K_points"][id].write("band_energies", &band_energies_[0], ctx_.num_bands()); -//== fout["K_points"][id].write("band_occupancies", &band_occupancies_[0], ctx_.num_bands()); -//== } -//== -//== Platform::barrier(ctx_.mpi_grid().communicator(1 << _dim_col_)); -//== -//== mdarray wfj(NULL, mtgk_size(), ctx_.num_spins()); -//== for (int j = 0; j < ctx_.num_bands(); j++) -//== { -//== int rank = ctx_.spl_spinor_wf_col().location(_splindex_rank_, j); -//== int offs = ctx_.spl_spinor_wf_col().location(_splindex_offs_, j); -//== if (ctx_.mpi_grid().coordinate(_dim_col_) == rank) -//== { -//== HDF5_tree fout(storage_file_name, false); -//== wfj.set_ptr(&spinor_wave_functions_(0, 0, offs)); -//== fout["K_points"][id]["spinor_wave_functions"].write_mdarray(j, wfj); -//== } -//== Platform::barrier(ctx_.mpi_grid().communicator(_dim_col_)); -//== } -//== } -//== -//== void K_point::load_wave_functions(int id) -//== { -//== HDF5_tree fin(storage_file_name, false); -//== -//== int mtgk_size_in; -//== fin["K_points"][id].read("mtgk_size", &mtgk_size_in); -//== if (mtgk_size_in != mtgk_size()) error_local(__FILE__, __LINE__, "wrong wave-function size"); -//== -//== band_energies_.resize(ctx_.num_bands()); -//== fin["K_points"][id].read("band_energies", &band_energies_[0], ctx_.num_bands()); -//== -//== band_occupancies_.resize(ctx_.num_bands()); -//== fin["K_points"][id].read("band_occupancies", &band_occupancies_[0], ctx_.num_bands()); -//== -//== spinor_wave_functions_.set_dimensions(mtgk_size(), ctx_.num_spins(), -//== ctx_.spl_spinor_wf_col().local_size()); -//== spinor_wave_functions_.allocate(); -//== -//== mdarray wfj(NULL, mtgk_size(), ctx_.num_spins()); -//== for (int jloc = 0; jloc < ctx_.spl_spinor_wf_col().local_size(); jloc++) -//== { -//== int j = ctx_.spl_spinor_wf_col(jloc); -//== wfj.set_ptr(&spinor_wave_functions_(0, 0, jloc)); -//== fin["K_points"][id]["spinor_wave_functions"].read_mdarray(j, wfj); -//== } -//== } + int gkvec_old; + h5in[id__].read("num_gkvec", &gkvec_old, 1); + + if (gkvec_old != num_gkvec()) { + std::stringstream s; + s << "wrong number of G+k vectors" << std::endl + << " current number of G+k vectors: " << num_gkvec() << std::endl + << " stored number of G+k vectors: " << gkvec_old; + RTE_THROW(s); + } + + /* read ordered G vectors on mdarray */ + mdarray gv({3, num_gkvec()}); + h5in[id__].read("gvec", gv); + + /* find a mapping from new local index to stored global index */ + std::vector igidx(this->gkvec().count()); + for (int ig = 0; ig < num_gkvec(); ig++) { + int ig1 = gkvec().index_by_gvec({gv(0, ig), gv(1, ig), gv(2, ig)}) - gkvec().offset(); + if (ig1 >= 0 && ig1 < gkvec().count()) { + igidx[ig1] = ig; + } + } + + /* read pw coefficients */ + std::vector> wf_tmp(num_gkvec()); + + for (int ibnd = 0; ibnd < ctx_.num_bands(); ibnd++) { + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + h5in[id__]["wave_functions"][ibnd][ispn].read("pw", reinterpret_cast(wf_tmp.data()), + static_cast(wf_tmp.size() * 2)); + + for (int ig_loc = 0; ig_loc < gkvec().count(); ig_loc++) { + spinor_wave_functions_->pw_coeffs(ig_loc, sirius::wf::spin_index(ispn), sirius::wf::band_index(ibnd)) = + wf_tmp[igidx[ig_loc]]; + } + } + } +} template void diff --git a/src/k_point/k_point.hpp b/src/k_point/k_point.hpp index 59783fe409..65f97c823e 100644 --- a/src/k_point/k_point.hpp +++ b/src/k_point/k_point.hpp @@ -491,7 +491,6 @@ class K_point { RTE_ASSERT(spinor_wave_functions_ != nullptr); return *spinor_wave_functions_; - // return const_cast&>(static_cast(*this).spinor_wave_functions());; } inline auto& @@ -499,7 +498,6 @@ class K_point { RTE_ASSERT(spinor_wave_functions_ != nullptr); return *spinor_wave_functions_; - // return const_cast&>(static_cast(*this).spinor_wave_functions());; } /// Return the initial atomic orbitals used to compute the hubbard wave functions. The S operator is applied on diff --git a/src/k_point/k_point_set.cpp b/src/k_point/k_point_set.cpp index f14a4b7011..11f83f19d6 100644 --- a/src/k_point/k_point_set.cpp +++ b/src/k_point/k_point_set.cpp @@ -580,11 +580,13 @@ K_point_set::save(std::string const& name__) const { if (ctx_.comm().rank() == 0) { if (!file_exists(name__)) { - HDF5_tree(name__, hdf5_access_t::truncate); + HDF5_tree(name__, hdf5_access_t::read_write); } HDF5_tree fout(name__, hdf5_access_t::read_write); fout.create_node("K_point_set"); fout["K_point_set"].write("num_kpoints", num_kpoints()); + fout["K_point_set"].write("num_bands", ctx_.num_bands()); + fout["K_point_set"].write("num_spins", ctx_.num_spins()); } ctx_.comm().barrier(); for (int ik = 0; ik < num_kpoints(); ik++) { @@ -599,39 +601,39 @@ K_point_set::save(std::string const& name__) const /// \todo check parameters of saved data in a separate function void -K_point_set::load() +K_point_set::load(std::string const& name__) { - RTE_THROW("not implemented"); - - //== HDF5_tree fin(storage_file_name, false); - - //== int num_kpoints_in; - //== fin["K_point_set"].read("num_kpoints", &num_kpoints_in); - - //== std::vector ikidx(num_kpoints(), -1); - //== // read available k-points - //== double vk_in[3]; - //== for (int jk = 0; jk < num_kpoints_in; jk++) - //== { - //== fin["K_point_set"][jk].read("coordinates", vk_in, 3); - //== for (int ik = 0; ik < num_kpoints(); ik++) - //== { - //== r3::vector dvk; - //== for (int x = 0; x < 3; x++) dvk[x] = vk_in[x] - kpoints_[ik]->vk(x); - //== if (dvk.length() < 1e-12) - //== { - //== ikidx[ik] = jk; - //== break; - //== } - //== } - //== } - - //== for (int ik = 0; ik < num_kpoints(); ik++) - //== { - //== int rank = spl_num_kpoints_.local_rank(ik); - //== - //== if (comm_.rank() == rank) kpoints_[ik]->load(fin["K_point_set"], ikidx[ik]); - //== } + HDF5_tree fin(name__, hdf5_access_t::read_only); + + int num_kpoints_in, num_bands_in, num_spins_in; + fin["K_point_set"].read("num_kpoints", &num_kpoints_in, 1); + fin["K_point_set"].read("num_bands", &num_bands_in, 1); + fin["K_point_set"].read("num_spins", &num_spins_in, 1); + + /* find index of kpoints in the hdf5 */ + std::vector ikidx(num_kpoints(), -1); + double vk_in[3]; + std::cout << "num_kpoints: " << num_kpoints() << std::endl; + for (int jk = 0; jk < num_kpoints_in; jk++) { + fin["K_point_set"][jk].read("vk", vk_in, 3); + std::cout << vk_in[0] << " " << vk_in[1] << " " << vk_in[2] << std::endl; + r3::vector vk_jk(&vk_in[0]); + + for (int ik = 0; ik < num_kpoints(); ik++) { + if ((vk_jk - kpoints_[ik]->vk()).length() < 1e-12) { + ikidx[ik] = jk; + break; + } + } + } + + RTE_ASSERT(std::find_if(ikidx.begin(), ikidx.end(), [&](const int& ik_) { return ik_ != -1; }) != ikidx.end()); + + for (int ik = 0; ik < num_kpoints(); ik++) { + int rank = spl_num_kpoints_.location(typename kp_index_t::global(ik)).ib; + if (comm().rank() == rank) + kpoints_[ik]->load(fin["K_point_set"], ikidx[ik]); + } } //== void K_point_set::save_wave_functions() diff --git a/src/k_point/k_point_set.hpp b/src/k_point/k_point_set.hpp index f7100f9370..6a5c039fab 100644 --- a/src/k_point/k_point_set.hpp +++ b/src/k_point/k_point_set.hpp @@ -121,7 +121,7 @@ class K_point_set save(std::string const& name__) const; void - load(); + load(std::string const& name__); /// Return sum of valence eigen-values. double diff --git a/src/multi_cg/multi_cg.hpp b/src/multi_cg/multi_cg.hpp index 68b8446317..c845a33b56 100644 --- a/src/multi_cg/multi_cg.hpp +++ b/src/multi_cg/multi_cg.hpp @@ -349,7 +349,7 @@ struct Linear_response_operator { PROFILE("sirius::Linear_response_operator::multiply"); // Hphi = H * x, Sphi = S * x - Hk.apply_h_s>(sr, wf::band_range(0, num_active), *x.x, Hphi, Sphi); + Hk.apply_h_s>(mem, sr, wf::band_range(0, num_active), *x.x, Hphi, Sphi); std::vector ones(num_active, 1.0);