diff --git a/source/Makefile.Objects b/source/Makefile.Objects index a03f9f7ba9..823358d277 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -147,12 +147,12 @@ OBJS_BASE=abfs-vector3_order.o\ cubic_spline.o\ spherical_bessel_transformer.o\ mixing_data.o\ - para_json.o\ mixing.o\ plain_mixing.o\ pulay_mixing.o\ broyden_mixing.o\ + OBJS_CELL=atom_pseudo.o\ atom_spec.o\ pseudo.o\ diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 4ec79b2d47..b6d362d5ec 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -54,7 +54,6 @@ add_library( formatter_table.cpp formatter_contextfmt.cpp module_mixing/mixing_data.cpp - para_json.cpp module_mixing/mixing.cpp module_mixing/plain_mixing.cpp module_mixing/pulay_mixing.cpp diff --git a/source/module_base/para_json.cpp b/source/module_base/para_json.cpp deleted file mode 100644 index 8fcbb85a32..0000000000 --- a/source/module_base/para_json.cpp +++ /dev/null @@ -1,974 +0,0 @@ - -#include "para_json.h" -#include "module_base/global_variable.h" - - -namespace Para_Json -{ - int test=4; - // @param doc: the output json file - rapidjson::Document doc; - rapidjson::Value abacus(rapidjson::kObjectType); - - // @param general_info ： - rapidjson::Value general_info(rapidjson::kObjectType); - rapidjson::Value version; - - rapidjson::Value commit; - rapidjson::Value begin_time; - rapidjson::Value begin_date; - rapidjson::Value device_g; - // @param general_info -- parallel： - rapidjson::Value parallel(rapidjson::kObjectType); - rapidjson::Value drank; - rapidjson::Value dsize; - rapidjson::Value dcolor ; - // @param general_info -- path - rapidjson::Value path(rapidjson::kObjectType); - rapidjson::Value global_out_dir; - rapidjson::Value global_in_card; - rapidjson::Value pseudo_dir_path ; - rapidjson::Value orbital_dir_path; - - - // @param reading_information： - rapidjson::Value readin_info(rapidjson::kObjectType); - // @param reading_information -- input_file： - rapidjson::Value input_file(rapidjson::kObjectType); - - - // @param reading_information -- input_file -- system_variables： - rapidjson::Value input_suffix; - rapidjson::Value ntype; - rapidjson::Value calculation; - rapidjson::Value esolver_type; - rapidjson::Value symmetry; - rapidjson::Value symmetry_precfield; - rapidjson::Value symmetry_autoclose; - rapidjson::Value kpar; - rapidjson::Value bndpar; - rapidjson::Value latname; - rapidjson::Value init_wfc; - rapidjson::Value init_chg; - rapidjson::Value init_vel; - rapidjson::Value nelec; - rapidjson::Value nupdown; - rapidjson::Value dft_functional; - rapidjson::Value xc_temperature; - rapidjson::Value pseudo_rcut(rapidjson::kNumberType ); - rapidjson::Value pseudo_mesh; - rapidjson::Value mem_saver; - rapidjson::Value diago_proc; - rapidjson::Value nbspline; - rapidjson::Value kspacing(rapidjson::kArrayType); - rapidjson::Value min_dist_coef(rapidjson::kNumberType); - rapidjson::Value device; - // @param reading_information -- input_file -- files_related - rapidjson::Value stru_file; - rapidjson::Value kpoint_file; - rapidjson::Value pseudo_dir; - rapidjson::Value orbital_dir; - rapidjson::Value read_file_dir; - rapidjson::Value wannier_card; - - // @param reading_information -- input_file -- planewave_related - rapidjson::Value ecutwfc; - rapidjson::Value nx; - rapidjson::Value ny; - rapidjson::Value nz; - rapidjson::Value pw_seed; - rapidjson::Value pw_diag_thr; - rapidjson::Value pw_diag_nmax; - rapidjson::Value pw_diag_ndim; - // @param reading_information -- input_file -- numerical_atomic_orbitals_related - rapidjson::Value nb2d; - rapidjson::Value lmaxmax; - rapidjson::Value lcao_ecut; - rapidjson::Value lcao_dk; - rapidjson::Value lcao_dr; - rapidjson::Value lcao_rmax; - rapidjson::Value search_radius; - rapidjson::Value search_pbc; - rapidjson::Value bx; - rapidjson::Value by; - rapidjson::Value bz; - // @param reading_information -- input_file -- electronic_structure - rapidjson::Value basis_type; - rapidjson::Value ks_solver; - rapidjson::Value nbands; - rapidjson::Value nbands_istate; - rapidjson::Value nspin; - rapidjson::Value smearing_method; - rapidjson::Value smearing_sigma; - rapidjson::Value smearing_sigma_temp; - rapidjson::Value mixing_type; - rapidjson::Value mixing_beta; - rapidjson::Value mixing_ndim; - rapidjson::Value mixing_gg0; - rapidjson::Value mixing_tau; - rapidjson::Value mixing_dftu; - rapidjson::Value gamma_only; - rapidjson::Value printe; - rapidjson::Value scf_nmax; - rapidjson::Value scf_thr; - rapidjson::Value scf_thr_type; - rapidjson::Value chg_extrap; - rapidjson::Value lspinorb; - rapidjson::Value noncolin; - rapidjson::Value soc_lambda; - // @param reading_information -- input_file -- electronic_structure_SDFT - rapidjson::Value method_sto; - rapidjson::Value nbands_sto; - rapidjson::Value nche_sto(rapidjson::kNumberType); - rapidjson::Value emin_sto; - rapidjson::Value emax_sto; - rapidjson::Value seed_sto; - rapidjson::Value initsto_freq; - rapidjson::Value npart_sto; - // @param reading_information -- input_file -- geometry_relaxation - rapidjson::Value relax_method; - rapidjson::Value relax_new; - rapidjson::Value relax_scale_force; - rapidjson::Value relax_nmax; - rapidjson::Value relax_cg_thr; - rapidjson::Value cal_force; - rapidjson::Value force_thr; - rapidjson::Value force_thr_ev; - rapidjson::Value force_thr_ev2; - rapidjson::Value relax_bfgs_w1; - rapidjson::Value relax_bfgs_w2; - rapidjson::Value relax_bfgs_rmax; - rapidjson::Value relax_bfgs_rmin; - rapidjson::Value relax_bfgs_init; - rapidjson::Value cal_stress; - rapidjson::Value stress_thr; - rapidjson::Value press1; - rapidjson::Value press2; - rapidjson::Value press3; - rapidjson::Value fixed_axes; - rapidjson::Value fixed_ibrav; - rapidjson::Value fixed_atoms; - rapidjson::Value cell_factor; - - // @param reading_information -- input_file -- output_information_related - rapidjson::Value out_mul; - rapidjson::Value out_freq_elec; - rapidjson::Value out_freq_ion; - rapidjson::Value out_chg; - rapidjson::Value out_pot; - rapidjson::Value out_dm; - rapidjson::Value out_dm1; - rapidjson::Value out_wfc_pw; - rapidjson::Value out_wfc_r; - rapidjson::Value out_wfc_lcao; - rapidjson::Value out_dos; - rapidjson::Value out_band; - rapidjson::Value out_proj_band; - rapidjson::Value out_stru; - rapidjson::Value out_bandgap; - rapidjson::Value out_level; - rapidjson::Value out_alllog; - rapidjson::Value out_mat_hs; - rapidjson::Value out_mat_r; - rapidjson::Value out_mat_hs2; - rapidjson::Value out_mat_t; - rapidjson::Value out_mat_dh; - rapidjson::Value out_app_flag; - rapidjson::Value out_interval; - rapidjson::Value out_element_info; - rapidjson::Value restart_save; - rapidjson::Value restart_load; - rapidjson::Value rpa; - - // @param reading_information -- input_file -- density_of_states - rapidjson::Value dos_edelta_ev; - rapidjson::Value dos_sigma; - rapidjson::Value dos_scale; - rapidjson::Value dos_emin_ev; - rapidjson::Value dos_emax_ev; - rapidjson::Value dos_nche; - // @param reading_information -- input_file -- naos - rapidjson::Value bessel_nao_ecut; - rapidjson::Value bessel_nao_tolerence; - rapidjson::Value bessel_nao_rcut; - rapidjson::Value bessel_nao_smooth; - rapidjson::Value bessel_nao_sigma; - // @param reading_information -- input_file -- deepks - rapidjson::Value input_file_out_labels; - rapidjson::Value input_file_scf; - rapidjson::Value input_file_model; - rapidjson::Value bessel_descriptor_lmax; - rapidjson::Value bessel_descriptor_ecut; - rapidjson::Value bessel_descriptor_tolerence; - rapidjson::Value bessel_descriptor_rcut; - rapidjson::Value bessel_descriptor_smooth; - rapidjson::Value bessel_descriptor_sigma; - rapidjson::Value input_file_bandgap; - rapidjson::Value input_file_out_unittest; - // @param reading_information -- input_file -- ofdft - rapidjson::Value of_kinetic; - rapidjson::Value of_method; - rapidjson::Value of_conv; - rapidjson::Value of_tole; - rapidjson::Value of_tolp; - rapidjson::Value of_tf_weight; - rapidjson::Value of_vw_weight; - rapidjson::Value of_wt_alpha; - rapidjson::Value of_wt_beta; - rapidjson::Value of_wt_rho0; - rapidjson::Value of_hold_rho0; - rapidjson::Value of_lkt_a; - rapidjson::Value of_read_kernel; - rapidjson::Value of_kernel_file; - rapidjson::Value of_full_pw; - rapidjson::Value of_full_pw_dim; - - // @param reading_information -- input_file -- electric_field_and_dipole_correction - rapidjson::Value efield_flag; - rapidjson::Value dip_cor_flag; - rapidjson::Value efield_dir; - rapidjson::Value efield_pos_max; - rapidjson::Value efield_pos_dec; - rapidjson::Value efield_amp; - // @param reading_information -- input_file -- gate_field - rapidjson::Value gate_flag; - rapidjson::Value zgate; - rapidjson::Value block; - rapidjson::Value block_down; - rapidjson::Value block_up; - rapidjson::Value block_height; - // @param reading_information -- input_file -- exact_exchange - rapidjson::Value exx_hybrid_alpha; - rapidjson::Value exx_hse_omega; - rapidjson::Value exx_separate_loop; - rapidjson::Value exx_hybrid_step; - rapidjson::Value exx_mixing_beta; - rapidjson::Value exx_lambda; - rapidjson::Value exx_pca_threshold; - rapidjson::Value exx_c_threshold; - rapidjson::Value exx_v_threshold; - rapidjson::Value exx_dm_threshold; - rapidjson::Value exx_c_grad_threshold; - rapidjson::Value exx_v_grad_threshold; - rapidjson::Value exx_schwarz_threshold; - rapidjson::Value exx_cauchy_threshold; - rapidjson::Value exx_cauchy_force_threshold; - rapidjson::Value exx_cauchy_stress_threshold; - rapidjson::Value exx_ccp_threshold; - rapidjson::Value exx_ccp_rmesh_times; - rapidjson::Value exx_distribute_type; - rapidjson::Value exx_opt_orb_lmax; - rapidjson::Value exx_opt_orb_ecut; - rapidjson::Value exx_opt_orb_tolerence; - rapidjson::Value exx_real_number; - - // @param reading_information -- input_file -- molecular_dynamics - rapidjson::Value md_type; - rapidjson::Value md_nstep; - rapidjson::Value md_dt; - rapidjson::Value md_thermostat; - rapidjson::Value md_tlast; - rapidjson::Value md_tfirst; - rapidjson::Value md_restart; - rapidjson::Value md_restartfreq; - rapidjson::Value md_dumpfreq; - rapidjson::Value dump_force; - rapidjson::Value dump_vel; - rapidjson::Value dump_virial; - rapidjson::Value md_seed; - rapidjson::Value md_tfreq; - rapidjson::Value md_tchain; - rapidjson::Value md_pmode; - rapidjson::Value md_prec_level; - rapidjson::Value ref_cell_factor; - rapidjson::Value md_pcouple; - rapidjson::Value md_pfirst; - rapidjson::Value md_plast; - rapidjson::Value md_pfreq; - rapidjson::Value md_pchain; - rapidjson::Value lj_rcut; - rapidjson::Value lj_epsilon; - rapidjson::Value lj_sigma; - rapidjson::Value pot_file; - rapidjson::Value msst_direction; - rapidjson::Value msst_vel; - rapidjson::Value msst_vis; - rapidjson::Value msst_tscale; - rapidjson::Value msst_qmass; - rapidjson::Value md_damp; - rapidjson::Value md_tolerance; - rapidjson::Value md_nraise; - rapidjson::Value cal_syns; - rapidjson::Value dmax; - - // @param reading_information -- input_file -- dft_plus_u - rapidjson::Value orbital_corr(rapidjson::kArrayType); - rapidjson::Value hubbard_u(rapidjson::kArrayType); - rapidjson::Value yukawa_potential; - rapidjson::Value yukawa_lambda; - rapidjson::Value omc; - - // @param reading_information -- input_file -- vdw_correction - rapidjson::Value vdw_method; - rapidjson::Value vdw_s6; - rapidjson::Value vdw_s8; - rapidjson::Value vdw_a1; - rapidjson::Value vdw_a2; - rapidjson::Value vdw_d; - rapidjson::Value vdw_abc; - rapidjson::Value vdw_C6_file; - rapidjson::Value vdw_C6_unit; - rapidjson::Value vdw_R0_file; - rapidjson::Value vdw_R0_unit; - rapidjson::Value vdw_cutoff_type; - rapidjson::Value vdw_cutoff_radius; - rapidjson::Value vdw_radius_unit; - rapidjson::Value vdw_cutoff_period(rapidjson::kArrayType); - rapidjson::Value vdw_cn_thr; - rapidjson::Value vdw_cn_thr_unit; - - // @param reading_information -- input_file -- berry_phase_and_wannier90_interface - rapidjson::Value berry_phase; - rapidjson::Value gdir; - rapidjson::Value towannier90; - rapidjson::Value nnkpfile; - rapidjson::Value wannier_spin; - - // @param reading_information -- input_file -- tddft - rapidjson::Value td_edm; - rapidjson::Value td_print_eij; - rapidjson::Value td_propagator; - rapidjson::Value td_vext; - rapidjson::Value td_vext_dire; - rapidjson::Value td_stype; - rapidjson::Value td_ttype; - rapidjson::Value td_tstart; - rapidjson::Value td_tend; - rapidjson::Value td_lcut1; - rapidjson::Value td_lcut2; - rapidjson::Value td_gauss_freq; - rapidjson::Value td_gauss_phase; - rapidjson::Value td_gauss_sigma; - rapidjson::Value td_gauss_t0; - rapidjson::Value td_gauss_amp; - rapidjson::Value td_trape_freq; - rapidjson::Value td_trape_phase; - rapidjson::Value td_trape_t1; - rapidjson::Value td_trape_t2; - rapidjson::Value td_trape_t3; - rapidjson::Value td_trape_amp; - rapidjson::Value td_trigo_freq1; - rapidjson::Value td_trigo_freq2; - rapidjson::Value td_trigo_phase1; - rapidjson::Value td_trigo_phase2; - rapidjson::Value td_trigo_amp; - rapidjson::Value td_heavi_t0; - rapidjson::Value td_heavi_amp; - rapidjson::Value td_out_dipole; - rapidjson::Value td_out_efield; - rapidjson::Value ocp; - rapidjson::Value ocp_set; - - // @param reading_information -- input_file -- debuging_related - rapidjson::Value t_in_h; - rapidjson::Value vl_in_h; - rapidjson::Value vnl_in_h; - rapidjson::Value vh_in_h; - rapidjson::Value vion_in_h; - rapidjson::Value test_force; - rapidjson::Value test_stress; - rapidjson::Value colour; - rapidjson::Value test_skip_ewald; - - // @param reading_information -- input_file -- electronic_conductivities - rapidjson::Value cal_cond; - rapidjson::Value cond_nche; - rapidjson::Value cond_dw; - rapidjson::Value cond_wcut; - rapidjson::Value cond_dt; - rapidjson::Value cond_dtbatch; - rapidjson::Value cond_fwhm; - rapidjson::Value cond_nonlocal; - // @param reading_information -- input_file -- implicit_solvation_model - rapidjson::Value imp_sol; - rapidjson::Value eb_k; - rapidjson::Value tau; - rapidjson::Value sigma_k; - rapidjson::Value nc_k; - - // @param reading_information -- stru_infos： - rapidjson::Value stru_infos(rapidjson::kObjectType); - // rapidjson::Value ATOMIC_SPECIES(rapidjson::kArrayType); - // rapidjson::Value NUMERICAL_ORBITAL; - // rapidjson::Value LATTICE_CONSTANT(rapidjson::kArrayType); - // rapidjson::Value ATOMIC_POSITIONS(rapidjson::kArrayType); - - // @param reading_information -- KPT_infos - rapidjson::Value KPT_infos(rapidjson::kObjectType); - // rapidjson::Value total_number; - // rapidjson::Value mode; - // rapidjson::Value vectors(rapidjson::kArrayType); - - // @param reading_information -- orb_infos - rapidjson::Value orb_infos(rapidjson::kObjectType); - - // @param reading_information -- pp - rapidjson::Value pp(rapidjson::kObjectType); - - // @param init - rapidjson::Value init(rapidjson::kObjectType); - // @param init -- general - // rapidjson::Value calculation; - // rapidjson::Value esolver_type; - // rapidjson::Value basis_type; - // rapidjson::Value gamma_only; - // rapidjson::Value ks_solver; - // rapidjson::Value ntype; - // rapidjson::Value nspin; - // rapidjson::Value ecutwfc; - // rapidjson::Value scf_thr; - // rapidjson::Value scf_nmax; - - // @param init -- symmetry - // rapidjson::Value symmetry(rapidjson::kObjectType); - // rapidjson::Value BRAVAIS_TYPE; - // rapidjson::Value BRAVAIS_LATTICE_NAME; - // rapidjson::Value IBRAV; - // rapidjson::Value LATTICE_CONSTANT_A; - // rapidjson::Value right_hand_lattice; - - // @param init -- Kpoints - rapidjson::Value kpoints(rapidjson::kObjectType); - rapidjson::Value nkstot; - rapidjson::Value nkstot_ibz; - rapidjson::Value coordinates(rapidjson::kArrayType); - rapidjson::Value weight(rapidjson::kArrayType); - - // @param init -- grid - rapidjson::Value grid(rapidjson::kObjectType); - rapidjson::Value energy_cutoff_for_wavefunc; - rapidjson::Value fft_grid_for_wave_functions(rapidjson::kArrayType); - rapidjson::Value number_of_plane_waves; - rapidjson::Value number_of_sticks; - - // @param init -- Smearing - // rapidjson::Value smearing_method; - // rapidjson::Value smearing_sigma; - - // @param init -- mixing - rapidjson::Value mixing; - - - // @param output - rapidjson::Value output(rapidjson::kArrayType); - - - - // @param final_stru - rapidjson::Value final_stru(rapidjson::kObjectType); - rapidjson::Value cell; - rapidjson::Value coordinate; - - - - /** - * The functions below initialize the json output parameter - * tree to connect the nodes of the module - */ - - /** - * @brief add Top stage：parameter in Abacus: - */ - void Init_json_abacus() - { - - - // add First stage：parameter in abcus: - - abacus.AddMember("general_info", general_info, doc.GetAllocator()); - - abacus.AddMember("readin_info", readin_info, doc.GetAllocator()); - - abacus.AddMember("init", init, doc.GetAllocator()); - - abacus.AddMember("output", output, doc.GetAllocator()); - - abacus.AddMember("final_stru", final_stru, doc.GetAllocator()); - - doc.SetObject(); - // abacus.SetObject(); - doc.AddMember("ABACUS", abacus, doc.GetAllocator()); - /** - * . - * . - * . - * . - * . - * . - * . - * */ - } - /** - * @brief add Second stage：parameter in Abacus - general_info: - */ - void Init_json_abacus_generalInfo(){ - general_info.AddMember("version", version, doc.GetAllocator()); - - general_info.AddMember("commit", commit, doc.GetAllocator()); - - general_info.AddMember("begin_time", begin_time, doc.GetAllocator()); - - general_info.AddMember("begin_date", begin_date, doc.GetAllocator()); - - general_info.AddMember("device", device_g, doc.GetAllocator()); - - - - parallel.AddMember("drank", drank, doc.GetAllocator()); - - parallel.AddMember("dsize", dsize, doc.GetAllocator()); - - parallel.AddMember("dcolor", dcolor, doc.GetAllocator()); - - - // add Third stage：parameter in parallel: - general_info.AddMember("parallel", parallel, doc.GetAllocator()); - - } - /** - * @brief delete null node - */ - void RemoveNullValues(rapidjson::Value& parent) { - if (parent.IsObject()) { - for (rapidjson::Value::MemberIterator itr = parent.MemberBegin(); itr != parent.MemberEnd(); ) { - if (itr->value.IsNull()) { - itr = parent.EraseMember(itr); - } else { - // delet son null node - RemoveNullValues(itr->value); - ++itr; - } - } - } else if (parent.IsArray()) { - for (int i = 0; i < parent.Size(); ) { - if (parent[i].IsNull()) { - parent.Erase(parent.Begin() + i); - } else { - // delet son null node - RemoveNullValues(parent[i]); - ++i; - } - } - } - } - - /** - * @brief add Second stage：parameter in Abacus - readin_info: - */ - void Init_json_abacus_readinInfo(){ - //add Third stage：parameter in system_variables: - input_file.AddMember("suffix", input_suffix, doc.GetAllocator()); - input_file.AddMember("ntype", ntype, doc.GetAllocator()); - input_file.AddMember("calculation", calculation, doc.GetAllocator()); - input_file.AddMember("esolver_type", esolver_type, doc.GetAllocator()); - input_file.AddMember("symmetry", symmetry, doc.GetAllocator()); - input_file.AddMember("symmetry_precfield", symmetry_precfield, doc.GetAllocator()); - input_file.AddMember("symmetry_autoclose", symmetry_autoclose, doc.GetAllocator()); - input_file.AddMember("kpar", kpar, doc.GetAllocator()); - input_file.AddMember("bndpar", bndpar, doc.GetAllocator()); - input_file.AddMember("latname", latname, doc.GetAllocator()); - input_file.AddMember("init_wfc", init_wfc, doc.GetAllocator()); - input_file.AddMember("init_chg", init_chg, doc.GetAllocator()); - input_file.AddMember("init_vel", init_vel, doc.GetAllocator()); - input_file.AddMember("nelec", nelec, doc.GetAllocator()); - input_file.AddMember("nupdown", nupdown, doc.GetAllocator()); - input_file.AddMember("dft_functional", dft_functional, doc.GetAllocator()); - input_file.AddMember("xc_temperature", xc_temperature, doc.GetAllocator()); - input_file.AddMember("pseudo_rcut", pseudo_rcut, doc.GetAllocator()); - input_file.AddMember("pseudo_mesh", pseudo_mesh, doc.GetAllocator()); - input_file.AddMember("mem_saver", mem_saver, doc.GetAllocator()); - input_file.AddMember("diago_proc", diago_proc, doc.GetAllocator()); - input_file.AddMember("nbspline", nbspline, doc.GetAllocator()); - input_file.AddMember("kspacing", kspacing, doc.GetAllocator()); - input_file.AddMember("min_dist_coef", min_dist_coef, doc.GetAllocator()); - input_file.AddMember("device", device, doc.GetAllocator()); - - //add Third stage：parameter in files_related: - input_file.AddMember("stru_file", stru_file, doc.GetAllocator()); - input_file.AddMember("kpoint_file", kpoint_file, doc.GetAllocator()); - input_file.AddMember("pseudo_dir", pseudo_dir, doc.GetAllocator()); - input_file.AddMember("orbital_dir", orbital_dir, doc.GetAllocator()); - input_file.AddMember("read_file_dir", read_file_dir, doc.GetAllocator()); - input_file.AddMember("wannier_card", wannier_card, doc.GetAllocator()); - - //add Third stage：parameter in planewave_related: - input_file.AddMember("ecutwfc", ecutwfc, doc.GetAllocator()); - input_file.AddMember("nx", nx, doc.GetAllocator()); - input_file.AddMember("ny", ny, doc.GetAllocator()); - input_file.AddMember("nz", nz, doc.GetAllocator()); - input_file.AddMember("pw_seed", pw_seed, doc.GetAllocator()); - input_file.AddMember("pw_diag_thr", pw_diag_thr, doc.GetAllocator()); - input_file.AddMember("pw_diag_nmax", pw_diag_nmax, doc.GetAllocator()); - input_file.AddMember("pw_diag_ndim", pw_diag_ndim, doc.GetAllocator()); - - - //add Third stage：parameter in numerical_atomic_orbitals_related: - input_file.AddMember("nb2d", nb2d, doc.GetAllocator()); - input_file.AddMember("lmaxmax", lmaxmax, doc.GetAllocator()); - input_file.AddMember("lcao_ecut", lcao_ecut, doc.GetAllocator()); - input_file.AddMember("lcao_dk", lcao_dk, doc.GetAllocator()); - input_file.AddMember("lcao_dr", lcao_dr, doc.GetAllocator()); - input_file.AddMember("lcao_rmax", lcao_rmax, doc.GetAllocator()); - input_file.AddMember("search_radius", search_radius, doc.GetAllocator()); - input_file.AddMember("search_pbc", search_pbc, doc.GetAllocator()); - input_file.AddMember("bx", bx, doc.GetAllocator()); - input_file.AddMember("by", by, doc.GetAllocator()); - input_file.AddMember("bz", bz, doc.GetAllocator()); - - //add Third stage：parameter in electronic_structure: - input_file.AddMember("basis_type", basis_type, doc.GetAllocator()); - input_file.AddMember("ks_solver", ks_solver, doc.GetAllocator()); - input_file.AddMember("nbands", nbands, doc.GetAllocator()); - input_file.AddMember("nbands_istate", nbands_istate, doc.GetAllocator()); - input_file.AddMember("nspin", nspin, doc.GetAllocator()); - input_file.AddMember("smearing_method", smearing_method, doc.GetAllocator()); - input_file.AddMember("smearing_sigma", smearing_sigma, doc.GetAllocator()); - input_file.AddMember("smearing_sigma_temp", smearing_sigma_temp, doc.GetAllocator()); - input_file.AddMember("mixing_type", mixing_type, doc.GetAllocator()); - input_file.AddMember("mixing_beta", mixing_beta, doc.GetAllocator()); - input_file.AddMember("mixing_ndim", mixing_ndim, doc.GetAllocator()); - input_file.AddMember("mixing_gg0", mixing_gg0, doc.GetAllocator()); - input_file.AddMember("mixing_tau", mixing_tau, doc.GetAllocator()); - input_file.AddMember("mixing_dftu", mixing_dftu, doc.GetAllocator()); - input_file.AddMember("gamma_only", gamma_only, doc.GetAllocator()); - input_file.AddMember("printe", printe, doc.GetAllocator()); - input_file.AddMember("scf_nmax", scf_nmax, doc.GetAllocator()); - input_file.AddMember("scf_thr", scf_thr, doc.GetAllocator()); - input_file.AddMember("scf_thr_type", scf_thr_type, doc.GetAllocator()); - input_file.AddMember("chg_extrap", chg_extrap, doc.GetAllocator()); - input_file.AddMember("lspinorb", lspinorb, doc.GetAllocator()); - input_file.AddMember("noncolin", noncolin, doc.GetAllocator()); - input_file.AddMember("soc_lambda", soc_lambda, doc.GetAllocator()); - - - //add Third stage：parameter in electronic_structure_SDFT: - input_file.AddMember("method_sto", method_sto, doc.GetAllocator()); - input_file.AddMember("nbands_sto", nbands_sto, doc.GetAllocator()); - input_file.AddMember("nche_sto", nche_sto, doc.GetAllocator()); - input_file.AddMember("emin_sto", emin_sto, doc.GetAllocator()); - input_file.AddMember("emax_sto", emax_sto, doc.GetAllocator()); - input_file.AddMember("seed_sto", seed_sto, doc.GetAllocator()); - input_file.AddMember("initsto_freq", initsto_freq, doc.GetAllocator()); - input_file.AddMember("npart_sto", npart_sto, doc.GetAllocator()); - - - //add Third stage：parameter in geometry_relaxation: - input_file.AddMember("relax_method", relax_method, doc.GetAllocator()); - input_file.AddMember("relax_new", relax_new, doc.GetAllocator()); - input_file.AddMember("relax_scale_force", relax_scale_force, doc.GetAllocator()); - input_file.AddMember("relax_nmax", relax_nmax, doc.GetAllocator()); - input_file.AddMember("relax_cg_thr", relax_cg_thr, doc.GetAllocator()); - input_file.AddMember("cal_force", cal_force, doc.GetAllocator()); - input_file.AddMember("force_thr", force_thr, doc.GetAllocator()); - input_file.AddMember("force_thr_ev", force_thr_ev, doc.GetAllocator()); - input_file.AddMember("force_thr_ev2", force_thr_ev2, doc.GetAllocator()); - input_file.AddMember("relax_bfgs_w1", relax_bfgs_w1, doc.GetAllocator()); - input_file.AddMember("relax_bfgs_w2", relax_bfgs_w2, doc.GetAllocator()); - input_file.AddMember("relax_bfgs_rmax", relax_bfgs_rmax, doc.GetAllocator()); - input_file.AddMember("relax_bfgs_rmin", relax_bfgs_rmin, doc.GetAllocator()); - input_file.AddMember("relax_bfgs_init", relax_bfgs_init, doc.GetAllocator()); - input_file.AddMember("cal_stress", cal_stress, doc.GetAllocator()); - input_file.AddMember("stress_thr", stress_thr, doc.GetAllocator()); - input_file.AddMember("press1", press1, doc.GetAllocator()); - input_file.AddMember("press2", press2, doc.GetAllocator()); - input_file.AddMember("press3", press3, doc.GetAllocator()); - input_file.AddMember("fixed_axes", fixed_axes, doc.GetAllocator()); - input_file.AddMember("fixed_ibrav", fixed_ibrav, doc.GetAllocator()); - input_file.AddMember("fixed_atoms", fixed_atoms, doc.GetAllocator()); - input_file.AddMember("cell_factor", cell_factor, doc.GetAllocator()); - - - //add Third stage：parameter in output_information_related: - input_file.AddMember("out_mul", out_mul, doc.GetAllocator()); - input_file.AddMember("out_freq_elec", out_freq_elec, doc.GetAllocator()); - input_file.AddMember("out_freq_ion", out_freq_ion, doc.GetAllocator()); - input_file.AddMember("out_chg", out_chg, doc.GetAllocator()); - input_file.AddMember("out_pot", out_pot, doc.GetAllocator()); - input_file.AddMember("out_dm", out_dm, doc.GetAllocator()); - input_file.AddMember("out_dm1", out_dm1, doc.GetAllocator()); - input_file.AddMember("out_wfc_pw", out_wfc_pw, doc.GetAllocator()); - input_file.AddMember("out_wfc_r", out_wfc_r, doc.GetAllocator()); - input_file.AddMember("out_wfc_lcao", out_wfc_lcao, doc.GetAllocator()); - input_file.AddMember("out_dos", out_dos, doc.GetAllocator()); - input_file.AddMember("out_band", out_band, doc.GetAllocator()); - input_file.AddMember("out_proj_band", out_proj_band, doc.GetAllocator()); - input_file.AddMember("out_stru", out_stru, doc.GetAllocator()); - input_file.AddMember("out_bandgap", out_bandgap, doc.GetAllocator()); - input_file.AddMember("out_level", out_level, doc.GetAllocator()); - input_file.AddMember("out_alllog", out_alllog, doc.GetAllocator()); - input_file.AddMember("out_mat_hs", out_mat_hs, doc.GetAllocator()); - input_file.AddMember("out_mat_r", out_mat_r, doc.GetAllocator()); - input_file.AddMember("out_mat_hs2", out_mat_hs2, doc.GetAllocator()); - input_file.AddMember("out_mat_t", out_mat_t, doc.GetAllocator()); - input_file.AddMember("out_mat_dh", out_mat_dh, doc.GetAllocator()); - input_file.AddMember("out_app_flag", out_app_flag, doc.GetAllocator()); - input_file.AddMember("out_interval", out_interval, doc.GetAllocator()); - input_file.AddMember("out_element_info", out_element_info, doc.GetAllocator()); - input_file.AddMember("restart_save", restart_save, doc.GetAllocator()); - input_file.AddMember("restart_load", restart_load, doc.GetAllocator()); - input_file.AddMember("rpa", rpa, doc.GetAllocator()); - - //add Third stage：parameter in density_of_states: - input_file.AddMember("dos_edelta_ev", dos_edelta_ev, doc.GetAllocator()); - input_file.AddMember("dos_sigma", dos_sigma, doc.GetAllocator()); - input_file.AddMember("dos_scale", dos_scale, doc.GetAllocator()); - input_file.AddMember("dos_emin_ev", dos_emin_ev, doc.GetAllocator()); - input_file.AddMember("dos_emax_ev", dos_emax_ev, doc.GetAllocator()); - input_file.AddMember("dos_nche", dos_nche, doc.GetAllocator()); - - //add Third stage：parameter in naos: - input_file.AddMember("bessel_nao_ecut", bessel_nao_ecut, doc.GetAllocator()); - input_file.AddMember("bessel_nao_tolerence", bessel_nao_tolerence, doc.GetAllocator()); - input_file.AddMember("bessel_nao_rcut", bessel_nao_rcut, doc.GetAllocator()); - input_file.AddMember("bessel_nao_smooth", bessel_nao_smooth, doc.GetAllocator()); - input_file.AddMember("bessel_nao_sigma", bessel_nao_sigma, doc.GetAllocator()); - - //add Third stage：parameter in deepks: - input_file.AddMember("input_file_out_labels", input_file_out_labels, doc.GetAllocator()); - input_file.AddMember("input_file_scf", input_file_scf, doc.GetAllocator()); - input_file.AddMember("input_file_model", input_file_model, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_lmax", bessel_descriptor_lmax, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_ecut", bessel_descriptor_ecut, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_tolerence", bessel_descriptor_tolerence, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_rcut", bessel_descriptor_rcut, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_smooth", bessel_descriptor_smooth, doc.GetAllocator()); - input_file.AddMember("bessel_descriptor_sigma", bessel_descriptor_sigma, doc.GetAllocator()); - input_file.AddMember("input_file_bandgap", input_file_bandgap, doc.GetAllocator()); - input_file.AddMember("input_file_out_unittest", input_file_out_unittest, doc.GetAllocator()); - - //add Third stage：parameter in ofdft: - input_file.AddMember("of_kinetic", of_kinetic, doc.GetAllocator()); - input_file.AddMember("of_method", of_method, doc.GetAllocator()); - input_file.AddMember("of_conv", of_conv, doc.GetAllocator()); - input_file.AddMember("of_tole", of_tole, doc.GetAllocator()); - input_file.AddMember("of_tolp", of_tolp, doc.GetAllocator()); - input_file.AddMember("of_tf_weight", of_tf_weight, doc.GetAllocator()); - input_file.AddMember("of_vw_weight", of_vw_weight, doc.GetAllocator()); - input_file.AddMember("of_wt_alpha", of_wt_alpha, doc.GetAllocator()); - input_file.AddMember("of_wt_beta", of_wt_beta, doc.GetAllocator()); - input_file.AddMember("of_wt_rho0", of_wt_rho0, doc.GetAllocator()); - input_file.AddMember("of_hold_rho0", of_hold_rho0, doc.GetAllocator()); - input_file.AddMember("of_lkt_a", of_lkt_a, doc.GetAllocator()); - input_file.AddMember("of_read_kernel", of_read_kernel, doc.GetAllocator()); - input_file.AddMember("of_kernel_file", of_kernel_file, doc.GetAllocator()); - input_file.AddMember("of_full_pw", of_full_pw, doc.GetAllocator()); - input_file.AddMember("of_full_pw_dim", of_full_pw_dim, doc.GetAllocator()); - - - //add Third stage：parameter in electric_field_and_dipole_correction: - input_file.AddMember("efield_flag", efield_flag, doc.GetAllocator()); - input_file.AddMember("dip_cor_flag", dip_cor_flag, doc.GetAllocator()); - input_file.AddMember("efield_dir", efield_dir, doc.GetAllocator()); - input_file.AddMember("efield_pos_max", efield_pos_max, doc.GetAllocator()); - input_file.AddMember("efield_pos_dec", efield_pos_dec, doc.GetAllocator()); - input_file.AddMember("efield_amp", efield_amp, doc.GetAllocator()); - - //add Third stage：parameter in gate_field: - input_file.AddMember("gate_flag", gate_flag, doc.GetAllocator()); - input_file.AddMember("zgate", zgate, doc.GetAllocator()); - input_file.AddMember("block", block, doc.GetAllocator()); - input_file.AddMember("block_down", block_down, doc.GetAllocator()); - input_file.AddMember("block_up", block_up, doc.GetAllocator()); - input_file.AddMember("block_height", block_height, doc.GetAllocator()); - - //add Third stage：parameter in exact_exchange: - input_file.AddMember("exx_hybrid_alpha", exx_hybrid_alpha, doc.GetAllocator()); - input_file.AddMember("exx_hse_omega", exx_hse_omega, doc.GetAllocator()); - input_file.AddMember("exx_separate_loop", exx_separate_loop, doc.GetAllocator()); - input_file.AddMember("exx_hybrid_step", exx_hybrid_step, doc.GetAllocator()); - input_file.AddMember("exx_mixing_beta", exx_mixing_beta, doc.GetAllocator()); - input_file.AddMember("exx_lambda", exx_lambda, doc.GetAllocator()); - input_file.AddMember("exx_pca_threshold", exx_pca_threshold, doc.GetAllocator()); - input_file.AddMember("exx_c_threshold", exx_c_threshold, doc.GetAllocator()); - input_file.AddMember("exx_v_threshold", exx_v_threshold, doc.GetAllocator()); - input_file.AddMember("exx_dm_threshold", exx_dm_threshold, doc.GetAllocator()); - input_file.AddMember("exx_c_grad_threshold", exx_c_grad_threshold, doc.GetAllocator()); - input_file.AddMember("exx_v_grad_threshold", exx_v_grad_threshold, doc.GetAllocator()); - input_file.AddMember("exx_schwarz_threshold", exx_schwarz_threshold, doc.GetAllocator()); - input_file.AddMember("exx_cauchy_threshold", exx_cauchy_threshold, doc.GetAllocator()); - input_file.AddMember("exx_cauchy_force_threshold", exx_cauchy_force_threshold, doc.GetAllocator()); - input_file.AddMember("exx_cauchy_stress_threshold", exx_cauchy_stress_threshold, doc.GetAllocator()); - input_file.AddMember("exx_ccp_threshold", exx_ccp_threshold, doc.GetAllocator()); - input_file.AddMember("exx_ccp_rmesh_times", exx_ccp_rmesh_times, doc.GetAllocator()); - input_file.AddMember("exx_distribute_type", exx_distribute_type, doc.GetAllocator()); - input_file.AddMember("exx_opt_orb_lmax", exx_opt_orb_lmax, doc.GetAllocator()); - input_file.AddMember("exx_opt_orb_ecut", exx_opt_orb_ecut, doc.GetAllocator()); - input_file.AddMember("exx_opt_orb_tolerence", exx_opt_orb_tolerence, doc.GetAllocator()); - input_file.AddMember("exx_real_number", exx_real_number, doc.GetAllocator()); - - - //add Third stage：parameter in molecular_dynamics: - input_file.AddMember("md_type", md_type, doc.GetAllocator()); - input_file.AddMember("md_nstep", md_nstep, doc.GetAllocator()); - input_file.AddMember("md_dt", md_dt, doc.GetAllocator()); - input_file.AddMember("md_thermostat", md_thermostat, doc.GetAllocator()); - input_file.AddMember("md_tlast", md_tlast, doc.GetAllocator()); - input_file.AddMember("md_tfirst", md_tfirst, doc.GetAllocator()); - input_file.AddMember("md_restart", md_restart, doc.GetAllocator()); - input_file.AddMember("md_restartfreq", md_restartfreq, doc.GetAllocator()); - input_file.AddMember("md_dumpfreq", md_dumpfreq, doc.GetAllocator()); - input_file.AddMember("dump_force", dump_force, doc.GetAllocator()); - input_file.AddMember("dump_vel", dump_vel, doc.GetAllocator()); - input_file.AddMember("dump_virial", dump_virial, doc.GetAllocator()); - input_file.AddMember("md_seed", md_seed, doc.GetAllocator()); - input_file.AddMember("md_tfreq", md_tfreq, doc.GetAllocator()); - input_file.AddMember("md_tchain", md_tchain, doc.GetAllocator()); - input_file.AddMember("md_pmode", md_pmode, doc.GetAllocator()); - input_file.AddMember("md_prec_level", md_prec_level, doc.GetAllocator()); - input_file.AddMember("ref_cell_factor", ref_cell_factor, doc.GetAllocator()); - input_file.AddMember("md_pcouple", md_pcouple, doc.GetAllocator()); - input_file.AddMember("md_pfirst", md_pfirst, doc.GetAllocator()); - input_file.AddMember("md_plast", md_plast, doc.GetAllocator()); - input_file.AddMember("md_pfreq", md_pfreq, doc.GetAllocator()); - input_file.AddMember("md_pchain", md_pchain, doc.GetAllocator()); - input_file.AddMember("lj_rcut", lj_rcut, doc.GetAllocator()); - input_file.AddMember("lj_epsilon", lj_epsilon, doc.GetAllocator()); - input_file.AddMember("lj_sigma", lj_sigma, doc.GetAllocator()); - input_file.AddMember("pot_file", pot_file, doc.GetAllocator()); - input_file.AddMember("msst_direction", msst_direction, doc.GetAllocator()); - input_file.AddMember("msst_vel", msst_vel, doc.GetAllocator()); - input_file.AddMember("msst_vis", msst_vis, doc.GetAllocator()); - input_file.AddMember("msst_tscale", msst_tscale, doc.GetAllocator()); - input_file.AddMember("msst_qmass", msst_qmass, doc.GetAllocator()); - input_file.AddMember("md_damp", md_damp, doc.GetAllocator()); - input_file.AddMember("md_tolerance", md_tolerance, doc.GetAllocator()); - input_file.AddMember("md_nraise", md_nraise, doc.GetAllocator()); - input_file.AddMember("cal_syns", cal_syns, doc.GetAllocator()); - input_file.AddMember("dmax", dmax, doc.GetAllocator()); - - //add Third stage：parameter in dft_plus_u: - input_file.AddMember("orbital_corr", orbital_corr, doc.GetAllocator()); - input_file.AddMember("hubbard_u", hubbard_u, doc.GetAllocator()); - input_file.AddMember("yukawa_potential", yukawa_potential, doc.GetAllocator()); - input_file.AddMember("yukawa_lambda", yukawa_lambda, doc.GetAllocator()); - input_file.AddMember("omc", omc, doc.GetAllocator()); - - //add Third stage：parameter in vdw_correction: - input_file.AddMember("vdw_method", vdw_method, doc.GetAllocator()); - input_file.AddMember("vdw_s6", vdw_s6, doc.GetAllocator()); - input_file.AddMember("vdw_s8", vdw_s8, doc.GetAllocator()); - input_file.AddMember("vdw_a1", vdw_a1, doc.GetAllocator()); - input_file.AddMember("vdw_a2", vdw_a2, doc.GetAllocator()); - input_file.AddMember("vdw_d", vdw_d, doc.GetAllocator()); - input_file.AddMember("vdw_abc", vdw_abc, doc.GetAllocator()); - input_file.AddMember("vdw_C6_file", vdw_C6_file, doc.GetAllocator()); - input_file.AddMember("vdw_C6_unit", vdw_C6_unit, doc.GetAllocator()); - input_file.AddMember("vdw_R0_file", vdw_R0_file, doc.GetAllocator()); - input_file.AddMember("vdw_R0_unit", vdw_R0_unit, doc.GetAllocator()); - input_file.AddMember("vdw_cutoff_type", vdw_cutoff_type, doc.GetAllocator()); - input_file.AddMember("vdw_cutoff_radius", vdw_cutoff_radius, doc.GetAllocator()); - input_file.AddMember("vdw_radius_unit", vdw_radius_unit, doc.GetAllocator()); - input_file.AddMember("vdw_cutoff_period", vdw_cutoff_period, doc.GetAllocator()); - input_file.AddMember("vdw_cn_thr", vdw_cn_thr, doc.GetAllocator()); - input_file.AddMember("vdw_cn_thr_unit", vdw_cn_thr_unit, doc.GetAllocator()); - - //add Third stage：parameter in berry_phase_and_wannier90_interface: - input_file.AddMember("berry_phase", berry_phase, doc.GetAllocator()); - input_file.AddMember("gdir", gdir, doc.GetAllocator()); - input_file.AddMember("towannier90", towannier90, doc.GetAllocator()); - input_file.AddMember("nnkpfile", nnkpfile, doc.GetAllocator()); - input_file.AddMember("wannier_spin", wannier_spin, doc.GetAllocator()); - - //add Third stage：parameter in tddft: - input_file.AddMember("td_edm", td_edm, doc.GetAllocator()); - input_file.AddMember("td_print_eij", td_print_eij, doc.GetAllocator()); - input_file.AddMember("td_propagator", td_propagator, doc.GetAllocator()); - input_file.AddMember("td_vext", td_vext, doc.GetAllocator()); - input_file.AddMember("td_vext_dire", td_vext_dire, doc.GetAllocator()); - input_file.AddMember("td_stype", td_stype, doc.GetAllocator()); - input_file.AddMember("td_ttype", td_ttype, doc.GetAllocator()); - input_file.AddMember("td_tstart", td_tstart, doc.GetAllocator()); - input_file.AddMember("td_tend", td_tend, doc.GetAllocator()); - input_file.AddMember("td_lcut1", td_lcut1, doc.GetAllocator()); - input_file.AddMember("td_lcut2", td_lcut2, doc.GetAllocator()); - input_file.AddMember("td_gauss_freq", td_gauss_freq, doc.GetAllocator()); - input_file.AddMember("td_gauss_phase", td_gauss_phase, doc.GetAllocator()); - input_file.AddMember("td_gauss_sigma", td_gauss_sigma, doc.GetAllocator()); - input_file.AddMember("td_gauss_t0", td_gauss_t0, doc.GetAllocator()); - input_file.AddMember("td_gauss_amp", td_gauss_amp, doc.GetAllocator()); - input_file.AddMember("td_trape_freq", td_trape_freq, doc.GetAllocator()); - input_file.AddMember("td_trape_phase", td_trape_phase, doc.GetAllocator()); - input_file.AddMember("td_trape_t1", td_trape_t1, doc.GetAllocator()); - input_file.AddMember("td_trape_t2", td_trape_t2, doc.GetAllocator()); - input_file.AddMember("td_trape_t3", td_trape_t3, doc.GetAllocator()); - input_file.AddMember("td_trape_amp", td_trape_amp, doc.GetAllocator()); - input_file.AddMember("td_trigo_freq1", td_trigo_freq1, doc.GetAllocator()); - input_file.AddMember("td_trigo_freq2", td_trigo_freq2, doc.GetAllocator()); - input_file.AddMember("td_trigo_phase1", td_trigo_phase1, doc.GetAllocator()); - input_file.AddMember("td_trigo_phase2", td_trigo_phase2, doc.GetAllocator()); - input_file.AddMember("td_trigo_amp", td_trigo_amp, doc.GetAllocator()); - input_file.AddMember("td_heavi_t0", td_heavi_t0, doc.GetAllocator()); - input_file.AddMember("td_heavi_amp", td_heavi_amp, doc.GetAllocator()); - input_file.AddMember("td_out_dipole", td_out_dipole, doc.GetAllocator()); - input_file.AddMember("td_out_efield", td_out_efield, doc.GetAllocator()); - input_file.AddMember("ocp", ocp, doc.GetAllocator()); - input_file.AddMember("ocp_set", ocp_set, doc.GetAllocator()); - - //add Third stage：parameter in debuging_related: - input_file.AddMember("t_in_h", t_in_h, doc.GetAllocator()); - input_file.AddMember("vl_in_h", vl_in_h, doc.GetAllocator()); - input_file.AddMember("vnl_in_h", vnl_in_h, doc.GetAllocator()); - input_file.AddMember("vh_in_h", vh_in_h, doc.GetAllocator()); - input_file.AddMember("vion_in_h", vion_in_h, doc.GetAllocator()); - input_file.AddMember("test_force", test_force, doc.GetAllocator()); - input_file.AddMember("test_stress", test_stress, doc.GetAllocator()); - input_file.AddMember("colour", colour, doc.GetAllocator()); - input_file.AddMember("test_skip_ewald", test_skip_ewald, doc.GetAllocator()); - - //add Third stage：parameter in electronic_conductivities: - input_file.AddMember("cal_cond", cal_cond, doc.GetAllocator()); - input_file.AddMember("cond_nche", cond_nche, doc.GetAllocator()); - input_file.AddMember("cond_dw", cond_dw, doc.GetAllocator()); - input_file.AddMember("cond_wcut", cond_wcut, doc.GetAllocator()); - input_file.AddMember("cond_dt", cond_dt, doc.GetAllocator()); - input_file.AddMember("cond_dtbatch", cond_dtbatch, doc.GetAllocator()); - input_file.AddMember("cond_fwhm", cond_fwhm, doc.GetAllocator()); - input_file.AddMember("cond_nonlocal", cond_nonlocal, doc.GetAllocator()); - - //add Third stage：parameter in implicit_solvation_model: - input_file.AddMember("imp_sol", imp_sol, doc.GetAllocator()); - input_file.AddMember("eb_k", eb_k, doc.GetAllocator()); - input_file.AddMember("tau", tau, doc.GetAllocator()); - input_file.AddMember("sigma_k", sigma_k, doc.GetAllocator()); - input_file.AddMember("nc_k", nc_k, doc.GetAllocator()); - - - RemoveNullValues(input_file); - - - // after add child_node's node in readin_info, add child node - // add parameters in readin_info: - readin_info.AddMember("input_file", input_file, doc.GetAllocator()); - - } - - - void Finish_json_tree(){ - // Converts a json object to a string - rapidjson::StringBuffer buffer; - rapidjson::Writer writer(buffer); - doc.Accept(writer); - - // Output the json string to a file - std::string json_path; - json_path.append("abacus.json"); - - std::ofstream ofs(json_path); - ofs << buffer.GetString() << std::endl; - ofs.close(); - } - - - - -} \ No newline at end of file diff --git a/source/module_base/para_json.h b/source/module_base/para_json.h deleted file mode 100644 index b8a9be5b69..0000000000 --- a/source/module_base/para_json.h +++ /dev/null @@ -1,557 +0,0 @@ - -#include -#include -#include -#include -#include - -#include -#include -#include - - -/** - * @brief This namespace is used to store the json object of the - * abacus parameter and its handlers. Used to read the parameters - * at run time and finally organize them into json format files - * -*/ -namespace Para_Json -{ - - extern int test; - // @param doc: the output json file - extern rapidjson::Document doc; - extern rapidjson::Value abacus; - - // @param general_info ： - extern rapidjson::Value general_info; - extern rapidjson::Value version; - extern rapidjson::Value commit; - extern rapidjson::Value begin_time; - extern rapidjson::Value begin_date; - extern rapidjson::Value device_g; - // @param general_info -- parallel： - extern rapidjson::Value parallel; - extern rapidjson::Value drank; - extern rapidjson::Value dsize; - extern rapidjson::Value dcolor ; - // @param general_info -- path - extern rapidjson::Value path; - extern rapidjson::Value global_out_dir; - extern rapidjson::Value global_in_card; - extern rapidjson::Value pseudo_dir_path ; - extern rapidjson::Value orbital_dir_path; - - - // @param reading_information： - extern rapidjson::Value readin_info; - // @param reading_information -- input_para： - - // @param reading_information -- input_para -- system_variables： - extern rapidjson::Value system_variables; - - extern rapidjson::Value input_file; - extern rapidjson::Value input_suffix; - extern rapidjson::Value ntype; - extern rapidjson::Value calculation; - extern rapidjson::Value esolver_type; - extern rapidjson::Value symmetry; - extern rapidjson::Value symmetry_precfield; - extern rapidjson::Value symmetry_autoclose; - extern rapidjson::Value kpar; - extern rapidjson::Value bndpar; - extern rapidjson::Value latname; - extern rapidjson::Value init_wfc; - extern rapidjson::Value init_chg; - extern rapidjson::Value init_vel; - extern rapidjson::Value nelec; - extern rapidjson::Value nupdown; - extern rapidjson::Value dft_functional; - extern rapidjson::Value xc_temperature; - extern rapidjson::Value pseudo_rcut; - extern rapidjson::Value pseudo_mesh; - extern rapidjson::Value mem_saver; - extern rapidjson::Value diago_proc; - extern rapidjson::Value nbspline; - extern rapidjson::Value kspacing; - extern rapidjson::Value min_dist_coef; - extern rapidjson::Value device; - // @param reading_information -- input_para -- files_related - - extern rapidjson::Value stru_file; - extern rapidjson::Value kpoint_file; - extern rapidjson::Value pseudo_dir; - extern rapidjson::Value orbital_dir; - extern rapidjson::Value read_file_dir; - extern rapidjson::Value wannier_card; - // @param reading_information -- input_para -- planewave_related - - extern rapidjson::Value ecutwfc; - extern rapidjson::Value nx; - extern rapidjson::Value ny; - extern rapidjson::Value nz; - extern rapidjson::Value pw_seed; - extern rapidjson::Value pw_diag_thr; - extern rapidjson::Value pw_diag_nmax; - extern rapidjson::Value pw_diag_ndim; - // @param reading_information -- input_para -- numerical_atomic_orbitals_related - - extern rapidjson::Value nb2d; - extern rapidjson::Value lmaxmax; - extern rapidjson::Value lcao_ecut; - extern rapidjson::Value lcao_dk; - extern rapidjson::Value lcao_dr; - extern rapidjson::Value lcao_rmax; - extern rapidjson::Value search_radius; - extern rapidjson::Value search_pbc; - extern rapidjson::Value bx; - extern rapidjson::Value by; - extern rapidjson::Value bz; - // @param reading_information -- input_para -- electronic_structure - - extern rapidjson::Value basis_type; - extern rapidjson::Value ks_solver; - extern rapidjson::Value nbands; - extern rapidjson::Value nbands_istate; - extern rapidjson::Value nspin; - extern rapidjson::Value smearing_method; - extern rapidjson::Value smearing_sigma; - extern rapidjson::Value smearing_sigma_temp; - extern rapidjson::Value mixing_type; - extern rapidjson::Value mixing_beta; - extern rapidjson::Value mixing_ndim; - extern rapidjson::Value mixing_gg0; - extern rapidjson::Value mixing_tau; - extern rapidjson::Value mixing_dftu; - extern rapidjson::Value gamma_only; - extern rapidjson::Value printe; - extern rapidjson::Value scf_nmax; - extern rapidjson::Value scf_thr; - extern rapidjson::Value scf_thr_type; - extern rapidjson::Value chg_extrap; - extern rapidjson::Value lspinorb; - extern rapidjson::Value noncolin; - extern rapidjson::Value soc_lambda; - // @param reading_information -- input_para -- electronic_structure_SDFT - - extern rapidjson::Value method_sto; - extern rapidjson::Value nbands_sto; - extern rapidjson::Value nche_sto; - extern rapidjson::Value emin_sto; - extern rapidjson::Value emax_sto; - extern rapidjson::Value seed_sto; - extern rapidjson::Value initsto_freq; - extern rapidjson::Value npart_sto; - // @param reading_information -- input_para -- geometry_relaxation - - extern rapidjson::Value relax_method; - extern rapidjson::Value relax_new; - extern rapidjson::Value relax_scale_force; - extern rapidjson::Value relax_nmax; - extern rapidjson::Value relax_cg_thr; - extern rapidjson::Value cal_force; - extern rapidjson::Value force_thr; - extern rapidjson::Value force_thr_ev; - extern rapidjson::Value force_thr_ev2; - extern rapidjson::Value relax_bfgs_w1; - extern rapidjson::Value relax_bfgs_w2; - extern rapidjson::Value relax_bfgs_rmax; - extern rapidjson::Value relax_bfgs_rmin; - extern rapidjson::Value relax_bfgs_init; - extern rapidjson::Value cal_stress; - extern rapidjson::Value stress_thr; - extern rapidjson::Value press1; - extern rapidjson::Value press2; - extern rapidjson::Value press3; - extern rapidjson::Value fixed_axes; - extern rapidjson::Value fixed_ibrav; - extern rapidjson::Value fixed_atoms; - extern rapidjson::Value cell_factor; - - // @param reading_information -- input_para -- output_information_related - - extern rapidjson::Value out_mul; - extern rapidjson::Value out_freq_elec; - extern rapidjson::Value out_freq_ion; - extern rapidjson::Value out_chg; - extern rapidjson::Value out_pot; - extern rapidjson::Value out_dm; - extern rapidjson::Value out_dm1; - extern rapidjson::Value out_wfc_pw; - extern rapidjson::Value out_wfc_r; - extern rapidjson::Value out_wfc_lcao; - extern rapidjson::Value out_dos; - extern rapidjson::Value out_band; - extern rapidjson::Value out_proj_band; - extern rapidjson::Value out_stru; - extern rapidjson::Value out_bandgap; - extern rapidjson::Value out_level; - extern rapidjson::Value out_alllog; - extern rapidjson::Value out_mat_hs; - extern rapidjson::Value out_mat_r; - extern rapidjson::Value out_mat_hs2; - extern rapidjson::Value out_mat_t; - extern rapidjson::Value out_mat_dh; - extern rapidjson::Value out_app_flag; - extern rapidjson::Value out_interval; - extern rapidjson::Value out_element_info; - extern rapidjson::Value restart_save; - extern rapidjson::Value restart_load; - extern rapidjson::Value rpa; - - // @param reading_information -- input_para -- density_of_states - - extern rapidjson::Value dos_edelta_ev; - extern rapidjson::Value dos_sigma; - extern rapidjson::Value dos_scale; - extern rapidjson::Value dos_emin_ev; - extern rapidjson::Value dos_emax_ev; - extern rapidjson::Value dos_nche; - // @param reading_information -- input_para -- naos - extern rapidjson::Value bessel_nao_ecut; - extern rapidjson::Value bessel_nao_tolerence; - extern rapidjson::Value bessel_nao_rcut; - extern rapidjson::Value bessel_nao_smooth; - extern rapidjson::Value bessel_nao_sigma; - // @param reading_information -- input_para -- deepks - - extern rapidjson::Value deepks_out_labels; - extern rapidjson::Value deepks_scf; - extern rapidjson::Value deepks_model; - extern rapidjson::Value bessel_descriptor_lmax; - extern rapidjson::Value bessel_descriptor_ecut; - extern rapidjson::Value bessel_descriptor_tolerence; - extern rapidjson::Value bessel_descriptor_rcut; - extern rapidjson::Value bessel_descriptor_smooth; - extern rapidjson::Value bessel_descriptor_sigma; - extern rapidjson::Value deepks_bandgap; - extern rapidjson::Value deepks_out_unittest; - // @param reading_information -- input_para -- ofdft - extern rapidjson::Value of_kinetic; - extern rapidjson::Value of_method; - extern rapidjson::Value of_conv; - extern rapidjson::Value of_tole; - extern rapidjson::Value of_tolp; - extern rapidjson::Value of_tf_weight; - extern rapidjson::Value of_vw_weight; - extern rapidjson::Value of_wt_alpha; - extern rapidjson::Value of_wt_beta; - extern rapidjson::Value of_wt_rho0; - extern rapidjson::Value of_hold_rho0; - extern rapidjson::Value of_lkt_a; - extern rapidjson::Value of_read_kernel; - extern rapidjson::Value of_kernel_file; - extern rapidjson::Value of_full_pw; - extern rapidjson::Value of_full_pw_dim; - - // @param reading_information -- input_para -- electric_field_and_dipole_correction - - extern rapidjson::Value efield_flag; - extern rapidjson::Value dip_cor_flag; - extern rapidjson::Value efield_dir; - extern rapidjson::Value efield_pos_max; - extern rapidjson::Value efield_pos_dec; - extern rapidjson::Value efield_amp; - // @param reading_information -- input_para -- gate_field - - extern rapidjson::Value gate_flag; - extern rapidjson::Value zgate; - extern rapidjson::Value block; - extern rapidjson::Value block_down; - extern rapidjson::Value block_up; - extern rapidjson::Value block_height; - // @param reading_information -- input_para -- exact_exchange - extern rapidjson::Value exx_hybrid_alpha; - extern rapidjson::Value exx_hse_omega; - extern rapidjson::Value exx_separate_loop; - extern rapidjson::Value exx_hybrid_step; - extern rapidjson::Value exx_mixing_beta; - extern rapidjson::Value exx_lambda; - extern rapidjson::Value exx_pca_threshold; - extern rapidjson::Value exx_c_threshold; - extern rapidjson::Value exx_v_threshold; - extern rapidjson::Value exx_dm_threshold; - extern rapidjson::Value exx_c_grad_threshold; - extern rapidjson::Value exx_v_grad_threshold; - extern rapidjson::Value exx_schwarz_threshold; - extern rapidjson::Value exx_cauchy_threshold; - extern rapidjson::Value exx_cauchy_force_threshold; - extern rapidjson::Value exx_cauchy_stress_threshold; - extern rapidjson::Value exx_ccp_threshold; - extern rapidjson::Value exx_ccp_rmesh_times; - extern rapidjson::Value exx_distribute_type; - extern rapidjson::Value exx_opt_orb_lmax; - extern rapidjson::Value exx_opt_orb_ecut; - extern rapidjson::Value exx_opt_orb_tolerence; - extern rapidjson::Value exx_real_number; - - // @param reading_information -- input_para -- molecular_dynamics - extern rapidjson::Value md_type; - extern rapidjson::Value md_nstep; - extern rapidjson::Value md_dt; - extern rapidjson::Value md_thermostat; - extern rapidjson::Value md_tlast; - extern rapidjson::Value md_tfirst; - extern rapidjson::Value md_restart; - extern rapidjson::Value md_restartfreq; - extern rapidjson::Value md_dumpfreq; - extern rapidjson::Value dump_force; - extern rapidjson::Value dump_vel; - extern rapidjson::Value dump_virial; - extern rapidjson::Value md_seed; - extern rapidjson::Value md_tfreq; - extern rapidjson::Value md_tchain; - extern rapidjson::Value md_pmode; - extern rapidjson::Value md_prec_level; - extern rapidjson::Value ref_cell_factor; - extern rapidjson::Value md_pcouple; - extern rapidjson::Value md_pfirst; - extern rapidjson::Value md_plast; - extern rapidjson::Value md_pfreq; - extern rapidjson::Value md_pchain; - extern rapidjson::Value lj_rcut; - extern rapidjson::Value lj_epsilon; - extern rapidjson::Value lj_sigma; - extern rapidjson::Value pot_file; - extern rapidjson::Value msst_direction; - extern rapidjson::Value msst_vel; - extern rapidjson::Value msst_vis; - extern rapidjson::Value msst_tscale; - extern rapidjson::Value msst_qmass; - extern rapidjson::Value md_damp; - extern rapidjson::Value md_tolerance; - extern rapidjson::Value md_nraise; - extern rapidjson::Value cal_syns; - extern rapidjson::Value dmax; - - // @param reading_information -- input_para -- dft_plus_u - extern rapidjson::Value orbital_corr; - extern rapidjson::Value hubbard_u; - extern rapidjson::Value yukawa_potential; - extern rapidjson::Value yukawa_lambda; - extern rapidjson::Value omc; - - // @param reading_information -- input_para -- vdw_correction - extern rapidjson::Value vdw_method; - extern rapidjson::Value vdw_s6; - extern rapidjson::Value vdw_s8; - extern rapidjson::Value vdw_a1; - extern rapidjson::Value vdw_a2; - extern rapidjson::Value vdw_d; - extern rapidjson::Value vdw_abc; - extern rapidjson::Value vdw_C6_file; - extern rapidjson::Value vdw_C6_unit; - extern rapidjson::Value vdw_R0_file; - extern rapidjson::Value vdw_R0_unit; - extern rapidjson::Value vdw_cutoff_type; - extern rapidjson::Value vdw_cutoff_radius; - extern rapidjson::Value vdw_radius_unit; - extern rapidjson::Value vdw_cutoff_period; - extern rapidjson::Value vdw_cn_thr; - extern rapidjson::Value vdw_cn_thr_unit; - - // @param reading_information -- input_para -- berry_phase_and_wannier90_interface - extern rapidjson::Value berry_phase; - extern rapidjson::Value gdir; - extern rapidjson::Value towannier90; - extern rapidjson::Value nnkpfile; - extern rapidjson::Value wannier_spin; - - // @param reading_information -- input_para -- tddft - extern rapidjson::Value td_edm; - extern rapidjson::Value td_print_eij; - extern rapidjson::Value td_propagator; - extern rapidjson::Value td_vext; - extern rapidjson::Value td_vext_dire; - extern rapidjson::Value td_stype; - extern rapidjson::Value td_ttype; - extern rapidjson::Value td_tstart; - extern rapidjson::Value td_tend; - extern rapidjson::Value td_lcut1; - extern rapidjson::Value td_lcut2; - extern rapidjson::Value td_gauss_freq; - extern rapidjson::Value td_gauss_phase; - extern rapidjson::Value td_gauss_sigma; - extern rapidjson::Value td_gauss_t0; - extern rapidjson::Value td_gauss_amp; - extern rapidjson::Value td_trape_freq; - extern rapidjson::Value td_trape_phase; - extern rapidjson::Value td_trape_t1; - extern rapidjson::Value td_trape_t2; - extern rapidjson::Value td_trape_t3; - extern rapidjson::Value td_trape_amp; - extern rapidjson::Value td_trigo_freq1; - extern rapidjson::Value td_trigo_freq2; - extern rapidjson::Value td_trigo_phase1; - extern rapidjson::Value td_trigo_phase2; - extern rapidjson::Value td_trigo_amp; - extern rapidjson::Value td_heavi_t0; - extern rapidjson::Value td_heavi_amp; - extern rapidjson::Value td_out_dipole; - extern rapidjson::Value td_out_efield; - extern rapidjson::Value ocp; - extern rapidjson::Value ocp_set; - - // @param reading_information -- input_para -- debuging_related - extern rapidjson::Value t_in_h; - extern rapidjson::Value vl_in_h; - extern rapidjson::Value vnl_in_h; - extern rapidjson::Value vh_in_h; - extern rapidjson::Value vion_in_h; - extern rapidjson::Value test_force; - extern rapidjson::Value test_stress; - extern rapidjson::Value colour; - extern rapidjson::Value test_skip_ewald; - - // @param reading_information -- input_para -- electronic_conductivities - extern rapidjson::Value cal_cond; - extern rapidjson::Value cond_nche; - extern rapidjson::Value cond_dw; - extern rapidjson::Value cond_wcut; - extern rapidjson::Value cond_dt; - extern rapidjson::Value cond_dtbatch; - extern rapidjson::Value cond_fwhm; - extern rapidjson::Value cond_nonlocal; - - // @param reading_information -- input_para -- implicit_solvation_model - extern rapidjson::Value imp_sol; - extern rapidjson::Value eb_k; - extern rapidjson::Value tau; - extern rapidjson::Value sigma_k; - extern rapidjson::Value nc_k; - - // @param reading_information -- stru_infos： - extern rapidjson::Value stru_infos; - // extern rapidjson::Value ATOMIC_SPECIES; - // extern rapidjson::Value NUMERICAL_ORBITAL; - // extern rapidjson::Value LATTICE_CONSTANT; - // extern rapidjson::Value ATOMIC_POSITIONS; - - // @param reading_information -- KPT_infos - extern rapidjson::Value KPT_infos; - // extern rapidjson::Value total_number; - // extern rapidjson::Value mode; - // extern rapidjson::Value vectors; - - // @param reading_information -- orb_infos - extern rapidjson::Value orb_infos; - - // @param reading_information -- pp - extern rapidjson::Value pp; - - // @param init - extern rapidjson::Value init; - // @param init -- general - // extern rapidjson::Value calculation; - // extern rapidjson::Value esolver_type; - // extern rapidjson::Value basis_type; - // extern rapidjson::Value gamma_only; - // extern rapidjson::Value ks_solver; - // extern rapidjson::Value ntype; - // extern rapidjson::Value nspin; - // extern rapidjson::Value ecutwfc; - // extern rapidjson::Value scf_thr; - // extern rapidjson::Value scf_nmax; - - // @param init -- symmetry - // extern rapidjson::Value symmetry; - // extern rapidjson::Value BRAVAIS_TYPE; - // extern rapidjson::Value BRAVAIS_LATTICE_NAME; - // extern rapidjson::Value IBRAV; - // extern rapidjson::Value LATTICE_CONSTANT_A; - // extern rapidjson::Value right_hand_lattice; - - // @param init -- Kpoints - extern rapidjson::Value kpoints; - extern rapidjson::Value nkstot; - extern rapidjson::Value nkstot_ibz; - extern rapidjson::Value coordinates; - extern rapidjson::Value weight; - - // @param init -- grid - extern rapidjson::Value grid; - extern rapidjson::Value energy_cutoff_for_wavefunc; - extern rapidjson::Value fft_grid_for_wave_functions; - extern rapidjson::Value number_of_plane_waves; - extern rapidjson::Value number_of_sticks; - - // @param init -- Smearing - // extern rapidjson::Value smearing_method; - // extern rapidjson::Value smearing_sigma; - - // @param init -- mixing - extern rapidjson::Value mixing; - - - // @param output - extern rapidjson::Value output; - - - - // @param final_stru - extern rapidjson::Value final_stru; - extern rapidjson::Value cell; - extern rapidjson::Value coordinate; - - - - - /** - * The functions below initialize the json output parameter - * tree to connect the nodes of the module - */ - - /** - * @brief add Top stage：parameter in Abacus: - */ - void Init_json_abacus(); - - - /** - * @brief add Second stage：parameter in Abacus - general_info: - */ - void Init_json_abacus_generalInfo(); - - - /** - * @brief add Second stage：parameter in Abacus - readin_info: - */ - void Init_json_abacus_readinInfo(); - - - /** - * @brief finish json tree build - */ - void Finish_json_tree(); - - - - /** - * @brief This function is used to populate the template type parameter - * values into rapidjson's Value object - */ - template - void set_json_value(rapidjson::Value &json_v,T *para){ - if(std::is_same::value) - { - json_v.SetInt(*reinterpret_cast(para)); - } - else if(std::is_same::value) - { - json_v.SetDouble(*reinterpret_cast(para)); - } - else if(std::is_same::value) - { - json_v.SetBool(*reinterpret_cast(para)); - } - else if(std::is_same::value) - { - // json_v.SetString(rapidjson::StringRef((*reinterpret_cast(para)).c_str())); - - json_v.SetString((*reinterpret_cast(para)).c_str(), std::strlen((*reinterpret_cast(para)).c_str()), doc.GetAllocator()); - //printf("exx_real_number = %s\n",(*reinterpret_cast(para)).c_str()); - } - } -} - diff --git a/source/module_base/parallel_global.cpp b/source/module_base/parallel_global.cpp index 7e437221c4..3361d4b7f1 100644 --- a/source/module_base/parallel_global.cpp +++ b/source/module_base/parallel_global.cpp @@ -17,7 +17,6 @@ #include "module_base/global_function.h" #include "module_base/parallel_common.h" #include "module_base/parallel_reduce.h" -#include "module_base/para_json.h" #include "version.h" #if defined __MPI @@ -96,11 +95,6 @@ void Parallel_Global::split_diag_world(const int &diag_np) GlobalV::DRANK=0; GlobalV::DSIZE=1; #endif - - Para_Json::set_json_value(Para_Json::drank,&GlobalV::DRANK); - Para_Json::set_json_value(Para_Json::dsize,&GlobalV::DSIZE); - Para_Json::set_json_value(Para_Json::dcolor,&GlobalV::DCOLOR); - return; } diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt index 37550d1c79..9295972e79 100644 --- a/source/module_base/test/CMakeLists.txt +++ b/source/module_base/test/CMakeLists.txt @@ -82,7 +82,7 @@ AddTest( TARGET base_ylmreal LIBS ${math_libs} device formatter SOURCES math_ylmreal_test.cpp ../math_ylmreal.cpp ../complexmatrix.cpp ../global_variable.cpp ../ylm.cpp ../realarray.cpp ../timer.cpp ../matrix.cpp ../vector3.h - ../parallel_reduce.cpp ../para_json.cpp ../parallel_global.cpp ../parallel_common.cpp + ../parallel_reduce.cpp ../parallel_global.cpp ../parallel_common.cpp ../memory.cpp ../libm/branred.cpp ../libm/sincos.cpp ) AddTest( @@ -207,8 +207,7 @@ AddTest( AddTest( TARGET clebsch_gordan_coeff_test SOURCES clebsch_gordan_coeff_test.cpp ../clebsch_gordan_coeff.cpp ../intarray.cpp ../realarray.cpp ../complexmatrix.cpp ../matrix.cpp ../timer.cpp - ../math_ylmreal.cpp ../global_variable.cpp ../ylm.cpp ../timer.cpp ../vector3.h ../parallel_reduce.cpp ../para_json.cpp ../parallel_global.cpp ../parallel_common.cpp + ../math_ylmreal.cpp ../global_variable.cpp ../ylm.cpp ../timer.cpp ../vector3.h ../parallel_reduce.cpp ../parallel_global.cpp ../parallel_common.cpp ../memory.cpp ../libm/branred.cpp ../libm/sincos.cpp ../inverse_matrix.cpp ../lapack_connector.h LIBS ${math_libs} formatter device -) - +) \ No newline at end of file diff --git a/source/module_base/test_parallel/CMakeLists.txt b/source/module_base/test_parallel/CMakeLists.txt index 328bfd8d88..3ef9779fa6 100644 --- a/source/module_base/test_parallel/CMakeLists.txt +++ b/source/module_base/test_parallel/CMakeLists.txt @@ -7,13 +7,13 @@ AddTest( AddTest( TARGET base_ParaGlobal LIBS MPI::MPI_CXX - SOURCES parallel_global_test.cpp ../global_variable.cpp ../para_json.cpp ../parallel_global.cpp + SOURCES parallel_global_test.cpp ../global_variable.cpp ../parallel_global.cpp ) AddTest( TARGET base_ParaReduce LIBS MPI::MPI_CXX - SOURCES parallel_reduce_test.cpp ../global_variable.cpp ../para_json.cpp ../parallel_global.cpp ../parallel_common.cpp ../parallel_reduce.cpp + SOURCES parallel_reduce_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_common.cpp ../parallel_reduce.cpp ) install(FILES parallel_common_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_basis/module_ao/test/CMakeLists.txt b/source/module_basis/module_ao/test/CMakeLists.txt index 02fe6bed89..86bed2bd7c 100644 --- a/source/module_basis/module_ao/test/CMakeLists.txt +++ b/source/module_basis/module_ao/test/CMakeLists.txt @@ -45,7 +45,7 @@ AddTest( TARGET orbital_equal_test LIBS ${math_libs} device numerical_atomic_orbitals container formatter SOURCES 1_snap_equal_test.cpp ORB_unittest.cpp - ../../../module_base/parallel_reduce.cpp ../../../module_base/para_json.cpp ../../../module_base/parallel_global.cpp ../../../module_base/parallel_common.cpp + ../../../module_base/parallel_reduce.cpp ../../../module_base/parallel_global.cpp ../../../module_base/parallel_common.cpp ${depend_files} ) install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests) diff --git a/source/module_basis/module_pw/kernels/test/CMakeLists.txt b/source/module_basis/module_pw/kernels/test/CMakeLists.txt index 8f5d9fb09b..ab9869eafa 100644 --- a/source/module_basis/module_pw/kernels/test/CMakeLists.txt +++ b/source/module_basis/module_pw/kernels/test/CMakeLists.txt @@ -5,7 +5,6 @@ AddTest( LIBS ${math_libs} psi device SOURCES pw_op_test.cpp ../../../../module_base/tool_quit.cpp ../../../../module_base/global_variable.cpp - ../../../../module_base/para_json.cpp ../../../../module_base/parallel_global.cpp ../../../../module_base/parallel_reduce.cpp ../../../../module_base/complexmatrix.cpp ../../../../module_base/matrix.cpp ../../../../module_base/memory.cpp ../../../../module_base/libm/branred.cpp ../../../../module_base/libm/sincos.cpp diff --git a/source/module_cell/test/CMakeLists.txt b/source/module_cell/test/CMakeLists.txt index 01db09f684..2b1d75ffae 100644 --- a/source/module_cell/test/CMakeLists.txt +++ b/source/module_cell/test/CMakeLists.txt @@ -76,7 +76,7 @@ add_test(NAME cell_klist_test_para4 AddTest( TARGET cell_ParaKpoints LIBS MPI::MPI_CXX - SOURCES parallel_kpoints_test.cpp ../../module_base/global_variable.cpp ../../module_base/para_json.cpp ../../module_base/parallel_global.cpp + SOURCES parallel_kpoints_test.cpp ../../module_base/global_variable.cpp ../../module_base/parallel_global.cpp ../../module_base/parallel_common.cpp ../parallel_kpoints.cpp ) diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt index 9ad923c170..3adf260d44 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt @@ -15,7 +15,6 @@ AddTest( ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp - ../../../module_base/para_json.cpp ../../../module_base/parallel_global.cpp ../../../module_base/parallel_common.cpp ../../../module_base/parallel_reduce.cpp diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 87bca54423..327714a5af 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -22,8 +22,6 @@ #include "module_base/global_variable.h" #include "module_base/parallel_common.h" #include "module_base/timer.h" -#include "module_base/para_json.h" - #include "version.h" Input INPUT; @@ -129,24 +127,6 @@ void Input::Init(const std::string &fn) // pseudo_type); // mohan add 2013-05-20 (xiaohui add 2013-06-23, GlobalV::global_pseudo_type -> pseudo_type) ModuleBase::timer::tick("Input", "Init"); - - std::string begin_time = ctime(&time_now); - if (!begin_time.empty() && begin_time.back() == '\n') { - begin_time.erase(begin_time.length() - 1); - } - std::string version_json = version; - std::string commit_json = commit; - std::string device_json = device; - printf("version = %s\n",device_json.c_str()); - Para_Json::set_json_value(Para_Json::version,&version_json); - Para_Json::set_json_value(Para_Json::commit,&commit_json); - Para_Json::set_json_value(Para_Json::device_g,&device_json); - Para_Json::set_json_value(Para_Json::begin_time,&begin_time); - - Para_Json::set_json_value(Para_Json::global_out_dir,&GlobalV::global_out_dir); - Para_Json::set_json_value(Para_Json::global_in_card,&GlobalV::global_in_card); - Para_Json::set_json_value(Para_Json::pseudo_dir_path,&GlobalV::global_pseudo_dir); - Para_Json::set_json_value(Para_Json::orbital_dir_path,&GlobalV::global_orbital_dir); return; } @@ -642,12 +622,6 @@ void Input::Default(void) return; } - - -/** -* guhongyaoxing modify 2023-11-16 -* Added code to convert the data read from the input file into a json object -*/ bool Input::Read(const std::string &fn) { ModuleBase::TITLE("Input", "Read"); @@ -704,18 +678,14 @@ bool Input::Read(const std::string &fn) if (strcmp("suffix", word) == 0) // out dir { read_value(ifs, suffix); - Para_Json::set_json_value(Para_Json::input_suffix,&suffix); - //Para_Json::set_json_value(Para_Json::suffix,&suffix); } else if (strcmp("stru_file", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, stru_file); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::stru_file,&stru_file); } else if (strcmp("pseudo_dir", word) == 0) { read_value(ifs, pseudo_dir); - Para_Json::set_json_value(Para_Json::pseudo_dir,&pseudo_dir); } // else if (strcmp("pseudo_type", word) == 0) // mohan add 2013-05-20 (xiaohui add 2013-06-23) // { @@ -724,82 +694,63 @@ bool Input::Read(const std::string &fn) else if (strcmp("orbital_dir", word) == 0) // liuyu add 2021-08-14 { read_value(ifs, orbital_dir); - Para_Json::set_json_value(Para_Json::orbital_dir,&orbital_dir); } else if (strcmp("kpoint_file", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, kpoint_file); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); } else if (strcmp("wannier_card", word) == 0) // mohan add 2009-12-25 { read_value(ifs, wannier_card); - Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); } else if (strcmp("latname", word) == 0) // which material { read_value(ifs, latname); - Para_Json::set_json_value(Para_Json::latname,&latname); } else if (strcmp("pseudo_rcut", word) == 0) // { read_value(ifs, pseudo_rcut); - - Para_Json::set_json_value(Para_Json::pseudo_rcut,&pseudo_rcut); } else if (strcmp("pseudo_mesh", word) == 0) // { read_bool(ifs, pseudo_mesh); - Para_Json::set_json_value(Para_Json::pseudo_mesh,&pseudo_mesh); } else if (strcmp("calculation", word) == 0) // which type calculation { read_value(ifs, calculation); - Para_Json::set_json_value(Para_Json::calculation,&calculation); } else if (strcmp("esolver_type", word) == 0) { read_value(ifs, esolver_type); - Para_Json::set_json_value(Para_Json::esolver_type,&esolver_type); } else if (strcmp("ntype", word) == 0) // number of atom types { read_value(ifs, ntype); - Para_Json::set_json_value(Para_Json::ntype,&ntype); } else if (strcmp("nbands", word) == 0) // number of atom bands { read_value(ifs, nbands); - Para_Json::set_json_value(Para_Json::nbands,&nbands); } else if (strcmp("nbands_sto", word) == 0) // number of stochastic bands { std::string nbsto_str; read_value(ifs, nbndsto_str); - - if (nbndsto_str != "all") { nbands_sto = std::stoi(nbndsto_str); } - Para_Json::set_json_value(Para_Json::nbands_sto,&nbands_sto); } else if (strcmp("kspacing", word) == 0) { read_kspacing(ifs); - for(int i=0;i<3;i++){ - Para_Json::kspacing.PushBack(kspacing[i],Para_Json::doc.GetAllocator()); - } } else if (strcmp("min_dist_coef", word) == 0) { read_value(ifs, min_dist_coef); - Para_Json::set_json_value(Para_Json::min_dist_coef,&min_dist_coef); } else if (strcmp("nbands_istate", word) == 0) // number of atom bands { read_value(ifs, nbands_istate); - Para_Json::set_json_value(Para_Json::nbands_istate,&nbands_istate); // Originally disabled in line 2401. // if (nbands_istate < 0) // ModuleBase::WARNING_QUIT("Input", "NBANDS_ISTATE must > 0"); @@ -807,12 +758,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("nche_sto", word) == 0) // Chebyshev expansion order { read_value(ifs, nche_sto); - Para_Json::set_json_value(Para_Json::nche_sto,&nche_sto); } else if (strcmp("seed_sto", word) == 0) { read_value(ifs, seed_sto); - Para_Json::set_json_value(Para_Json::seed_sto,&seed_sto); } else if (strcmp("initsto_ecut", word) == 0) { @@ -821,62 +770,50 @@ bool Input::Read(const std::string &fn) else if (strcmp("pw_seed", word) == 0) { read_value(ifs, pw_seed); - Para_Json::set_json_value(Para_Json::pw_seed,&pw_seed); } else if (strcmp("emax_sto", word) == 0) { read_value(ifs, emax_sto); - Para_Json::set_json_value(Para_Json::emax_sto,&emax_sto); } else if (strcmp("emin_sto", word) == 0) { read_value(ifs, emin_sto); - Para_Json::set_json_value(Para_Json::emin_sto,&emin_sto); } else if (strcmp("initsto_freq", word) == 0) { read_value(ifs, initsto_freq); - Para_Json::set_json_value(Para_Json::initsto_freq,&initsto_freq); } else if (strcmp("method_sto", word) == 0) { read_value(ifs, method_sto); - Para_Json::set_json_value(Para_Json::method_sto,&method_sto); } else if (strcmp("npart_sto", word) == 0) { read_value(ifs, npart_sto); - Para_Json::set_json_value(Para_Json::npart_sto,&npart_sto); } else if (strcmp("cal_cond", word) == 0) { read_bool(ifs, cal_cond); - Para_Json::set_json_value(Para_Json::cal_cond,&cal_cond); } else if (strcmp("cond_che_thr", word) == 0) { read_value(ifs, cond_che_thr); - Para_Json::set_json_value(Para_Json::cond_nche,&cond_che_thr); } else if (strcmp("cond_dw", word) == 0) { read_value(ifs, cond_dw); - Para_Json::set_json_value(Para_Json::cond_dw,&cond_dw); } else if (strcmp("cond_wcut", word) == 0) { read_value(ifs, cond_wcut); - Para_Json::set_json_value(Para_Json::cond_wcut,&cond_wcut); } else if (strcmp("cond_dt", word) == 0) { read_value(ifs, cond_dt); - Para_Json::set_json_value(Para_Json::cond_dt,&cond_dt); } else if (strcmp("cond_dtbatch", word) == 0) { read_value(ifs, cond_dtbatch); - Para_Json::set_json_value(Para_Json::cond_dtbatch,&cond_dtbatch); } else if (strcmp("cond_smear", word) == 0) { @@ -885,49 +822,40 @@ bool Input::Read(const std::string &fn) else if (strcmp("cond_fwhm", word) == 0) { read_value(ifs, cond_fwhm); - Para_Json::set_json_value(Para_Json::cond_fwhm,&cond_fwhm); } else if (strcmp("cond_nonlocal", word) == 0) { read_bool(ifs, cond_nonlocal); - Para_Json::set_json_value(Para_Json::cond_nonlocal,&cond_nonlocal); } else if (strcmp("bndpar", word) == 0) { read_value(ifs, bndpar); - Para_Json::set_json_value(Para_Json::bndpar,&bndpar); } else if (strcmp("kpar", word) == 0) // number of pools { read_value(ifs, kpar); - Para_Json::set_json_value(Para_Json::kpar,&kpar); } else if (strcmp("berry_phase", word) == 0) // berry phase calculation { read_bool(ifs, berry_phase); - Para_Json::set_json_value(Para_Json::berry_phase,&berry_phase); } else if (strcmp("gdir", word) == 0) // berry phase calculation { read_value(ifs, gdir); - Para_Json::set_json_value(Para_Json::gdir,&gdir); } else if (strcmp("towannier90", word) == 0) // add by jingan for wannier90 { read_bool(ifs, towannier90); - Para_Json::set_json_value(Para_Json::towannier90,&towannier90); } else if (strcmp("nnkpfile", word) == 0) // add by jingan for wannier90 { read_value(ifs, nnkpfile); - Para_Json::set_json_value(Para_Json::nnkpfile,&nnkpfile); } else if (strcmp("wannier_spin", word) == 0) // add by jingan for wannier90 { read_value(ifs, wannier_spin); - Para_Json::set_json_value(Para_Json::wannier_spin,&wannier_spin); } - else if (strcmp("out_wannier_mmn", word) == 0) // add by renxi for wannier90 + else if (strcmp("out_wannier_mmn", word) == 0) // add by renxi for wannier90 { read_bool(ifs, out_wannier_mmn); } @@ -953,32 +881,26 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_functional", word) == 0) { read_value(ifs, dft_functional); - Para_Json::set_json_value(Para_Json::dft_functional,&dft_functional); } else if (strcmp("xc_temperature", word) == 0) { read_value(ifs, xc_temperature); - Para_Json::set_json_value(Para_Json::xc_temperature,&xc_temperature); } else if (strcmp("nspin", word) == 0) { read_value(ifs, nspin); - Para_Json::set_json_value(Para_Json::nspin,&nspin); } else if (strcmp("nelec", word) == 0) { read_value(ifs, nelec); - Para_Json::set_json_value(Para_Json::nelec,&nelec); } else if (strcmp("nupdown", word) == 0) { read_value(ifs, nupdown); - Para_Json::set_json_value(Para_Json::nupdown,&nupdown); } else if (strcmp("lmaxmax", word) == 0) { read_value(ifs, lmaxmax); - Para_Json::set_json_value(Para_Json::lmaxmax,&lmaxmax); } //---------------------------------------------------------- // new function @@ -986,42 +908,34 @@ bool Input::Read(const std::string &fn) else if (strcmp("basis_type", word) == 0) { read_value(ifs, basis_type); - Para_Json::set_json_value(Para_Json::basis_type,&basis_type); } // xiaohui add 2013-09-01 else if (strcmp("ks_solver", word) == 0) { read_value(ifs, ks_solver); - Para_Json::set_json_value(Para_Json::ks_solver,&ks_solver); } // xiaohui add 2013-09-01 else if (strcmp("search_radius", word) == 0) { read_value(ifs, search_radius); - Para_Json::set_json_value(Para_Json::search_radius,&search_radius); } else if (strcmp("search_pbc", word) == 0) { read_bool(ifs, search_pbc); - Para_Json::set_json_value(Para_Json::search_pbc,&search_pbc); } else if (strcmp("symmetry", word) == 0) { read_value(ifs, symmetry); - Para_Json::set_json_value(Para_Json::symmetry,&symmetry); } else if (strcmp("init_vel", word) == 0) { read_bool(ifs, init_vel); - Para_Json::set_json_value(Para_Json::init_vel,&init_vel); } else if (strcmp("ref_cell_factor", word) == 0) { read_value(ifs, ref_cell_factor); - Para_Json::set_json_value(Para_Json::ref_cell_factor,&ref_cell_factor); } else if (strcmp("symmetry_prec", word) == 0) // LiuXh add 2021-08-12, accuracy for symmetry { read_value(ifs, symmetry_prec); - Para_Json::set_json_value(Para_Json::symmetry_precfield,&symmetry_prec); } else if (strcmp("symmetry_autoclose", word) == 0) { @@ -1030,114 +944,92 @@ bool Input::Read(const std::string &fn) else if (strcmp("cal_force", word) == 0) { read_bool(ifs, cal_force); - Para_Json::set_json_value(Para_Json::cal_force,&cal_force); } else if (strcmp("force_thr", word) == 0) { read_value(ifs, force_thr); - Para_Json::set_json_value(Para_Json::force_thr,&force_thr); } else if (strcmp("force_thr_ev", word) == 0) { read_value(ifs, force_thr); - Para_Json::set_json_value(Para_Json::force_thr_ev,&force_thr); force_thr = force_thr / 13.6058 * 0.529177; } else if (strcmp("force_thr_ev2", word) == 0) { read_value(ifs, force_thr_ev2); - Para_Json::set_json_value(Para_Json::force_thr_ev2,&force_thr_ev2); } else if (strcmp("stress_thr", word) == 0) { read_value(ifs, stress_thr); - Para_Json::set_json_value(Para_Json::stress_thr,&stress_thr); } else if (strcmp("press1", word) == 0) { read_value(ifs, press1); - Para_Json::set_json_value(Para_Json::press1,&press1); } else if (strcmp("press2", word) == 0) { read_value(ifs, press2); - Para_Json::set_json_value(Para_Json::press2,&press2); } else if (strcmp("press3", word) == 0) { read_value(ifs, press3); - Para_Json::set_json_value(Para_Json::press3,&press3); } else if (strcmp("cal_stress", word) == 0) { read_bool(ifs, cal_stress); - Para_Json::set_json_value(Para_Json::cal_stress,&cal_stress); } else if (strcmp("fixed_axes", word) == 0) { read_value(ifs, fixed_axes); - Para_Json::set_json_value(Para_Json::fixed_axes,&fixed_axes); } else if (strcmp("fixed_ibrav", word) == 0) { read_bool(ifs, fixed_ibrav); - Para_Json::set_json_value(Para_Json::fixed_ibrav,&fixed_ibrav); } else if (strcmp("fixed_atoms", word) == 0) { read_bool(ifs, fixed_atoms); - Para_Json::set_json_value(Para_Json::fixed_atoms,&fixed_atoms); } else if (strcmp("relax_method", word) == 0) { read_value(ifs, relax_method); - Para_Json::set_json_value(Para_Json::relax_method,&relax_method); } else if (strcmp("relax_cg_thr", word) == 0) // pengfei add 2013-08-15 { read_value(ifs, relax_cg_thr); - Para_Json::set_json_value(Para_Json::relax_cg_thr,&relax_cg_thr); } else if (strcmp("out_level", word) == 0) { read_value(ifs, out_level); out_md_control = true; - Para_Json::set_json_value(Para_Json::out_level,&out_level); } else if (strcmp("relax_bfgs_w1", word) == 0) { read_value(ifs, relax_bfgs_w1); - Para_Json::set_json_value(Para_Json::relax_bfgs_w1,&relax_bfgs_w1); } else if (strcmp("relax_bfgs_w2", word) == 0) { read_value(ifs, relax_bfgs_w2); - Para_Json::set_json_value(Para_Json::relax_bfgs_w2,&relax_bfgs_w2); } else if (strcmp("relax_bfgs_rmax", word) == 0) { read_value(ifs, relax_bfgs_rmax); - Para_Json::set_json_value(Para_Json::relax_bfgs_rmax,&relax_bfgs_rmax); } else if (strcmp("relax_bfgs_rmin", word) == 0) { read_value(ifs, relax_bfgs_rmin); - Para_Json::set_json_value(Para_Json::relax_bfgs_rmin,&relax_bfgs_rmin); } else if (strcmp("relax_bfgs_init", word) == 0) { read_value(ifs, relax_bfgs_init); - Para_Json::set_json_value(Para_Json::relax_bfgs_init,&relax_bfgs_init); } else if (strcmp("relax_scale_force", word) == 0) { read_value(ifs, relax_scale_force); - Para_Json::set_json_value(Para_Json::relax_scale_force,&relax_scale_force); } else if (strcmp("relax_new", word) == 0) { read_bool(ifs, relax_new); - Para_Json::set_json_value(Para_Json::relax_new,&relax_new); } else if (strcmp("use_paw", word) == 0) { @@ -1149,8 +1041,6 @@ bool Input::Read(const std::string &fn) else if (strcmp("gamma_only", word) == 0) { read_bool(ifs, gamma_only); - - Para_Json::set_json_value(Para_Json::gamma_only,&gamma_only); } else if (strcmp("fft_mode", word) == 0) { @@ -1159,7 +1049,6 @@ bool Input::Read(const std::string &fn) else if (strcmp("ecutwfc", word) == 0) { read_value(ifs, ecutwfc); - Para_Json::set_json_value(Para_Json::ecutwfc,&ecutwfc); } else if (strcmp("ecutrho", word) == 0) { @@ -1168,36 +1057,29 @@ bool Input::Read(const std::string &fn) else if (strcmp("nx", word) == 0) { read_value(ifs, nx); - Para_Json::set_json_value(Para_Json::nx,&nx); - ncx = nx; } else if (strcmp("ny", word) == 0) { read_value(ifs, ny); - Para_Json::set_json_value(Para_Json::ny,&ny); ncy = ny; } else if (strcmp("nz", word) == 0) { read_value(ifs, nz); - Para_Json::set_json_value(Para_Json::nz,&nz); ncz = nz; } else if (strcmp("bx", word) == 0) { read_value(ifs, bx); - Para_Json::set_json_value(Para_Json::bx,&bx); } else if (strcmp("by", word) == 0) { read_value(ifs, by); - Para_Json::set_json_value(Para_Json::by,&by); } else if (strcmp("bz", word) == 0) { read_value(ifs, bz); - Para_Json::set_json_value(Para_Json::bz,&bz); } else if (strcmp("ndx", word) == 0) { @@ -1233,82 +1115,66 @@ bool Input::Read(const std::string &fn) else if (strcmp("diago_proc", word) == 0) { read_value(ifs, diago_proc); - Para_Json::set_json_value(Para_Json::diago_proc,&diago_proc); } else if (strcmp("pw_diag_nmax", word) == 0) { read_value(ifs, pw_diag_nmax); - Para_Json::set_json_value(Para_Json::pw_diag_nmax,&pw_diag_nmax); } else if (strcmp("diago_cg_prec", word) == 0) // mohan add 2012-03-31 { read_value(ifs, diago_cg_prec); - //Para_Json::set_json_value(Para_Json::diago_cg_prec,&diago_cg_prec); } else if (strcmp("pw_diag_ndim", word) == 0) { read_value(ifs, pw_diag_ndim); - Para_Json::set_json_value(Para_Json::pw_diag_ndim,&pw_diag_ndim); } else if (strcmp("pw_diag_thr", word) == 0) { read_value(ifs, pw_diag_thr); - Para_Json::set_json_value(Para_Json::pw_diag_thr,&pw_diag_thr); } else if (strcmp("nb2d", word) == 0) { read_value(ifs, nb2d); - Para_Json::set_json_value(Para_Json::nb2d,&nb2d); } else if (strcmp("nurse", word) == 0) { read_value(ifs, nurse); - //Para_Json::set_json_value(Para_Json::nurse,&nurse); } else if (strcmp("colour", word) == 0) { read_bool(ifs, colour); - Para_Json::set_json_value(Para_Json::colour,&colour); } else if (strcmp("nbspline", word) == 0) { read_value(ifs, nbspline); - Para_Json::set_json_value(Para_Json::nbspline, line); } else if (strcmp("t_in_h", word) == 0) { read_bool(ifs, t_in_h); - Para_Json::set_json_value(Para_Json::t_in_h,&t_in_h); } else if (strcmp("vl_in_h", word) == 0) { read_bool(ifs, vl_in_h); - Para_Json::set_json_value(Para_Json::vl_in_h,&vl_in_h); } else if (strcmp("vnl_in_h", word) == 0) { read_bool(ifs, vnl_in_h); - Para_Json::set_json_value(Para_Json::vnl_in_h,&vnl_in_h); } else if (strcmp("vh_in_h", word) == 0) { read_bool(ifs, vh_in_h); - Para_Json::set_json_value(Para_Json::vh_in_h,&vh_in_h); } else if (strcmp("vion_in_h", word) == 0) { read_bool(ifs, vion_in_h); - Para_Json::set_json_value(Para_Json::vion_in_h,&vion_in_h); } else if (strcmp("test_force", word) == 0) { read_bool(ifs, test_force); - Para_Json::set_json_value(Para_Json::test_force,&test_force); } else if (strcmp("test_stress", word) == 0) { read_bool(ifs, test_stress); - Para_Json::set_json_value(Para_Json::test_stress,&test_stress); } //---------------------------------------------------------- // iteration @@ -1316,27 +1182,22 @@ bool Input::Read(const std::string &fn) else if (strcmp("scf_thr", word) == 0) { read_value(ifs, scf_thr); - Para_Json::set_json_value(Para_Json::scf_thr,&scf_thr); } else if (strcmp("scf_thr_type", word) == 0) { read_value(ifs, scf_thr_type); - Para_Json::set_json_value(Para_Json::scf_thr_type,&scf_thr_type); } else if (strcmp("scf_nmax", word) == 0) { read_value(ifs, scf_nmax); - Para_Json::set_json_value(Para_Json::scf_nmax,&scf_nmax); } else if (strcmp("relax_nmax", word) == 0) { read_value(ifs, this->relax_nmax); - Para_Json::set_json_value(Para_Json::relax_nmax,&relax_nmax); } else if (strcmp("out_stru", word) == 0) { read_bool(ifs, out_stru); - Para_Json::set_json_value(Para_Json::out_stru,&out_stru); } //---------------------------------------------------------- // occupation @@ -1348,12 +1209,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("smearing_method", word) == 0) { read_value(ifs, smearing_method); - Para_Json::set_json_value(Para_Json::smearing_method,&smearing_method); } else if (strcmp("smearing_sigma", word) == 0) { read_value(ifs, smearing_sigma); - Para_Json::set_json_value(Para_Json::smearing_sigma,&smearing_sigma); } else if (strcmp("smearing_sigma_temp", word) == 0) { @@ -1367,22 +1226,18 @@ bool Input::Read(const std::string &fn) else if (strcmp("mixing_type", word) == 0) { read_value(ifs, mixing_mode); - Para_Json::set_json_value(Para_Json::mixing_type,&mixing_mode); } else if (strcmp("mixing_beta", word) == 0) { read_value(ifs, mixing_beta); - Para_Json::set_json_value(Para_Json::mixing_beta,&mixing_beta); } else if (strcmp("mixing_ndim", word) == 0) { read_value(ifs, mixing_ndim); - Para_Json::set_json_value(Para_Json::mixing_ndim,&mixing_ndim); } else if (strcmp("mixing_gg0", word) == 0) // mohan add 2014-09-27 { read_value(ifs, mixing_gg0); - Para_Json::set_json_value(Para_Json::mixing_gg0,&mixing_gg0); } else if (strcmp("mixing_beta_mag", word) == 0) { @@ -1399,12 +1254,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("mixing_tau", word) == 0) { read_bool(ifs, mixing_tau); - Para_Json::set_json_value(Para_Json::mixing_tau,&mixing_tau); } else if (strcmp("mixing_dftu", word) == 0) { read_bool(ifs, mixing_dftu); - Para_Json::set_json_value(Para_Json::mixing_dftu,&mixing_dftu); } //---------------------------------------------------------- // charge / potential / wavefunction @@ -1412,12 +1265,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("read_file_dir", word) == 0) { read_value(ifs, read_file_dir); - Para_Json::set_json_value(Para_Json::read_file_dir,&read_file_dir); } else if (strcmp("init_wfc", word) == 0) { read_value(ifs, init_wfc); - Para_Json::set_json_value(Para_Json::init_wfc,&init_wfc); } else if (strcmp("psi_initializer", word) == 0) { @@ -1426,192 +1277,155 @@ bool Input::Read(const std::string &fn) else if (strcmp("mem_saver", word) == 0) { read_value(ifs, mem_saver); - Para_Json::set_json_value(Para_Json::mem_saver,&mem_saver); } else if (strcmp("printe", word) == 0) { read_value(ifs, printe); - Para_Json::set_json_value(Para_Json::printe,&printe); } else if (strcmp("init_chg", word) == 0) { read_value(ifs, init_chg); - Para_Json::set_json_value(Para_Json::init_chg,&init_chg); } else if (strcmp("chg_extrap", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, chg_extrap); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::chg_extrap,&chg_extrap); } else if (strcmp("out_freq_elec", word) == 0) { read_value(ifs, out_freq_elec); - Para_Json::set_json_value(Para_Json::out_freq_elec,&out_freq_elec); } else if (strcmp("out_freq_ion", word) == 0) { read_value(ifs, out_freq_ion); - Para_Json::set_json_value(Para_Json::out_freq_ion,&out_freq_ion); } else if (strcmp("out_chg", word) == 0) { read_bool(ifs, out_chg); - Para_Json::set_json_value(Para_Json::out_chg,&out_chg); } else if (strcmp("out_dm", word) == 0) { read_bool(ifs, out_dm); - Para_Json::set_json_value(Para_Json::out_dm,&out_dm); } else if (strcmp("out_dm1", word) == 0) { read_bool(ifs, out_dm1); - Para_Json::set_json_value(Para_Json::out_dm1,&out_dm1); } else if (strcmp("out_bandgap", word) == 0) // for bandgap printing { read_bool(ifs, out_bandgap); - Para_Json::set_json_value(Para_Json::out_bandgap,&out_bandgap); } else if (strcmp("deepks_out_labels", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_out_labels); - //Para_Json::set_json_value(Para_Json::deepks_out_labels,&deepks_out_labels); } else if (strcmp("deepks_scf", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_scf); - //Para_Json::set_json_value(Para_Json::deepks_scf,&deepks_scf); } else if (strcmp("deepks_bandgap", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_bandgap); - //Para_Json::set_json_value(Para_Json::deepks_bandgap,&deepks_bandgap); } else if (strcmp("deepks_out_unittest", word) == 0) // mohan added 2021-01-03 { read_bool(ifs, deepks_out_unittest); - //Para_Json::set_json_value(Para_Json::deepks_out_unittest,&deepks_out_unittest); } else if (strcmp("deepks_model", word) == 0) // caoyu added 2021-06-03 { read_value(ifs, deepks_model); - //Para_Json::set_json_value(Para_Json::deepks_model,&deepks_model); } else if (strcmp("out_pot", word) == 0) { read_value(ifs, out_pot); - Para_Json::set_json_value(Para_Json::out_pot,&out_pot); } else if (strcmp("out_wfc_pw", word) == 0) { read_value(ifs, out_wfc_pw); - Para_Json::set_json_value(Para_Json::out_wfc_pw,&out_wfc_pw); } else if (strcmp("out_wfc_r", word) == 0) { read_bool(ifs, out_wfc_r); - Para_Json::set_json_value(Para_Json::out_wfc_r,&out_wfc_r); } // mohan add 20090909 else if (strcmp("out_dos", word) == 0) { read_value(ifs, out_dos); - Para_Json::set_json_value(Para_Json::out_dos,&out_dos); } else if (strcmp("out_band", word) == 0) { read_bool(ifs, out_band); - Para_Json::set_json_value(Para_Json::out_band,&out_band); } else if (strcmp("out_proj_band", word) == 0) { read_bool(ifs, out_proj_band); - Para_Json::set_json_value(Para_Json::out_proj_band,&out_proj_band); } else if (strcmp("out_mat_hs", word) == 0) { read_bool(ifs, out_mat_hs); - Para_Json::set_json_value(Para_Json::out_mat_hs,&out_mat_hs); } // LiuXh add 2019-07-15 else if (strcmp("out_mat_hs2", word) == 0) { read_bool(ifs, out_mat_hs2); - Para_Json::set_json_value(Para_Json::out_mat_hs2,&out_mat_hs2); } else if (strcmp("out_mat_t", word) == 0) { read_bool(ifs, out_mat_t); - Para_Json::set_json_value(Para_Json::out_mat_t,&out_mat_t); } else if (strcmp("out_mat_dh", word) == 0) { read_bool(ifs, out_mat_dh); - Para_Json::set_json_value(Para_Json::out_mat_dh,&out_mat_dh); } else if (strcmp("out_interval", word) == 0) { read_value(ifs, out_interval); - Para_Json::set_json_value(Para_Json::out_interval,&out_interval); } else if (strcmp("out_app_flag", word) == 0) { read_bool(ifs, out_app_flag); - Para_Json::set_json_value(Para_Json::out_app_flag,&out_app_flag); } else if (strcmp("out_mat_r", word) == 0) { read_bool(ifs, out_mat_r); - Para_Json::set_json_value(Para_Json::out_mat_r,&out_mat_r); } else if (strcmp("out_wfc_lcao", word) == 0) { read_value(ifs, out_wfc_lcao); - Para_Json::set_json_value(Para_Json::out_wfc_lcao,&out_wfc_lcao); } else if (strcmp("out_alllog", word) == 0) { read_bool(ifs, out_alllog); - Para_Json::set_json_value(Para_Json::out_alllog,&out_alllog); } else if (strcmp("out_element_info", word) == 0) { read_bool(ifs, out_element_info); - Para_Json::set_json_value(Para_Json::out_element_info,&out_element_info); } else if (strcmp("dos_emin_ev", word) == 0) { read_value(ifs, dos_emin_ev); dos_setemin = true; - Para_Json::set_json_value(Para_Json::dos_emin_ev,&dos_emin_ev); } else if (strcmp("dos_emax_ev", word) == 0) { read_value(ifs, dos_emax_ev); - Para_Json::set_json_value(Para_Json::dos_emax_ev,&dos_emax_ev); dos_setemax = true; } else if (strcmp("dos_edelta_ev", word) == 0) { read_value(ifs, dos_edelta_ev); - Para_Json::set_json_value(Para_Json::dos_edelta_ev,&dos_edelta_ev); } else if (strcmp("dos_scale", word) == 0) { read_value(ifs, dos_scale); - Para_Json::set_json_value(Para_Json::dos_scale,&dos_scale); } else if (strcmp("dos_sigma", word) == 0) { read_value(ifs, dos_sigma); - Para_Json::set_json_value(Para_Json::dos_sigma,&dos_sigma); } else if (strcmp("dos_nche", word) == 0) { read_value(ifs, dos_nche); - Para_Json::set_json_value(Para_Json::dos_nche,&dos_nche); } //---------------------------------------------------------- @@ -1621,22 +1435,18 @@ bool Input::Read(const std::string &fn) else if (strcmp("lcao_ecut", word) == 0) { read_value(ifs, lcao_ecut); - Para_Json::set_json_value(Para_Json::lcao_ecut,&lcao_ecut); } else if (strcmp("lcao_dk", word) == 0) { read_value(ifs, lcao_dk); - Para_Json::set_json_value(Para_Json::lcao_dk,&lcao_dk); } else if (strcmp("lcao_dr", word) == 0) { read_value(ifs, lcao_dr); - Para_Json::set_json_value(Para_Json::lcao_dr,&lcao_dr); } else if (strcmp("lcao_rmax", word) == 0) { read_value(ifs, lcao_rmax); - Para_Json::set_json_value(Para_Json::lcao_rmax,&lcao_rmax); } //---------------------------------------------------------- // Molecule Dynamics @@ -1645,183 +1455,146 @@ bool Input::Read(const std::string &fn) else if (strcmp("md_type", word) == 0) { read_value(ifs, mdp.md_type); - Para_Json::set_json_value(Para_Json::md_type,&mdp.md_type); - } else if (strcmp("md_thermostat", word) == 0) { read_value(ifs, mdp.md_thermostat); - Para_Json::set_json_value(Para_Json::md_thermostat,&mdp.md_thermostat); } else if (strcmp("md_nraise", word) == 0) { read_value(ifs, mdp.md_nraise); - Para_Json::set_json_value(Para_Json::md_nraise,&mdp.md_nraise); } else if (strcmp("cal_syns", word) == 0) { read_value(ifs, cal_syns); - Para_Json::set_json_value(Para_Json::cal_syns,&cal_syns); } else if (strcmp("dmax", word) == 0) { read_value(ifs, dmax); - Para_Json::set_json_value(Para_Json::dmax,&dmax); } else if (strcmp("md_tolerance", word) == 0) { read_value(ifs, mdp.md_tolerance); - Para_Json::set_json_value(Para_Json::md_tolerance,&mdp.md_tolerance); } else if (strcmp("md_nstep", word) == 0) { read_value(ifs, mdp.md_nstep); - Para_Json::set_json_value(Para_Json::md_nstep,&mdp.md_nstep); } else if (strcmp("md_dt", word) == 0) { read_value(ifs, mdp.md_dt); - Para_Json::set_json_value(Para_Json::md_dt,&mdp.md_dt); } else if (strcmp("md_tchain", word) == 0) { read_value(ifs, mdp.md_tchain); - Para_Json::set_json_value(Para_Json::md_tchain,&mdp.md_tchain); } else if (strcmp("md_tfirst", word) == 0) { read_value(ifs, mdp.md_tfirst); - Para_Json::set_json_value(Para_Json::md_tfirst,&mdp.md_tfirst); } else if (strcmp("md_tlast", word) == 0) { read_value(ifs, mdp.md_tlast); - Para_Json::set_json_value(Para_Json::md_tlast,&mdp.md_tlast); } else if (strcmp("md_dumpfreq", word) == 0) { read_value(ifs, mdp.md_dumpfreq); - Para_Json::set_json_value(Para_Json::md_dumpfreq,&mdp.md_dumpfreq); } else if (strcmp("md_restartfreq", word) == 0) { read_value(ifs, mdp.md_restartfreq); - Para_Json::set_json_value(Para_Json::md_restartfreq,&mdp.md_restartfreq); } else if (strcmp("md_seed", word) == 0) { read_value(ifs, mdp.md_seed); - Para_Json::set_json_value(Para_Json::md_seed,&mdp.md_seed); } else if (strcmp("md_prec_level", word) == 0) { read_value(ifs, mdp.md_prec_level); - Para_Json::set_json_value(Para_Json::md_prec_level,&mdp.md_prec_level); } else if (strcmp("md_restart", word) == 0) { read_bool(ifs, mdp.md_restart); - Para_Json::set_json_value(Para_Json::md_restart,&mdp.md_restart); } else if (strcmp("md_pmode", word) == 0) { read_value(ifs, mdp.md_pmode); - Para_Json::set_json_value(Para_Json::md_pmode,&mdp.md_pmode); } else if (strcmp("md_pcouple", word) == 0) { read_value(ifs, mdp.md_pcouple); - Para_Json::set_json_value(Para_Json::md_pcouple,&mdp.md_pcouple); } else if (strcmp("md_pchain", word) == 0) { read_value(ifs, mdp.md_pchain); - Para_Json::set_json_value(Para_Json::md_pchain,&mdp.md_pchain); } else if (strcmp("md_pfirst", word) == 0) { read_value(ifs, mdp.md_pfirst); - Para_Json::set_json_value(Para_Json::md_pfirst,&mdp.md_pfirst); } else if (strcmp("md_plast", word) == 0) { read_value(ifs, mdp.md_plast); - Para_Json::set_json_value(Para_Json::md_plast,&mdp.md_plast); } else if (strcmp("md_pfreq", word) == 0) { read_value(ifs, mdp.md_pfreq); - Para_Json::set_json_value(Para_Json::md_pfreq,&mdp.md_pfreq); } else if (strcmp("lj_rcut", word) == 0) { read_value(ifs, mdp.lj_rcut); - Para_Json::set_json_value(Para_Json::lj_rcut,&mdp.lj_rcut); } else if (strcmp("lj_epsilon", word) == 0) { read_value(ifs, mdp.lj_epsilon); - Para_Json::set_json_value(Para_Json::lj_epsilon,&mdp.lj_epsilon); } else if (strcmp("lj_sigma", word) == 0) { read_value(ifs, mdp.lj_sigma); - Para_Json::set_json_value(Para_Json::lj_sigma,&mdp.lj_sigma); } else if (strcmp("msst_direction", word) == 0) { read_value(ifs, mdp.msst_direction); - Para_Json::set_json_value(Para_Json::msst_direction,&mdp.msst_direction); } else if (strcmp("msst_vel", word) == 0) { read_value(ifs, mdp.msst_vel); - Para_Json::set_json_value(Para_Json::msst_vel,&mdp.msst_vel); } else if (strcmp("msst_vis", word) == 0) { read_value(ifs, mdp.msst_vis); - Para_Json::set_json_value(Para_Json::msst_vis,&mdp.msst_vis); } else if (strcmp("msst_tscale", word) == 0) { read_value(ifs, mdp.msst_tscale); - Para_Json::set_json_value(Para_Json::msst_tscale,&mdp.msst_tscale); } else if (strcmp("msst_qmass", word) == 0) { read_value(ifs, mdp.msst_qmass); - Para_Json::set_json_value(Para_Json::msst_qmass,&mdp.msst_qmass); } else if (strcmp("md_tfreq", word) == 0) { read_value(ifs, mdp.md_tfreq); - Para_Json::set_json_value(Para_Json::md_tfreq,&mdp.md_tfreq); } else if (strcmp("md_damp", word) == 0) { read_value(ifs, mdp.md_damp); - Para_Json::set_json_value(Para_Json::md_damp,&mdp.md_damp); } else if (strcmp("pot_file", word) == 0) { read_value(ifs, mdp.pot_file); - Para_Json::set_json_value(Para_Json::pot_file,&mdp.pot_file); } else if (strcmp("dump_force", word) == 0) { read_bool(ifs, mdp.dump_force); - Para_Json::set_json_value(Para_Json::dump_force,&mdp.dump_force); } else if (strcmp("dump_vel", word) == 0) { read_bool(ifs, mdp.dump_vel); - Para_Json::set_json_value(Para_Json::dump_vel,&mdp.dump_vel); } else if (strcmp("dump_virial", word) == 0) { read_bool(ifs, mdp.dump_virial); - Para_Json::set_json_value(Para_Json::dump_virial,&mdp.dump_virial); } //---------------------------------------------------------- // efield and dipole correction @@ -1830,32 +1603,26 @@ bool Input::Read(const std::string &fn) else if (strcmp("efield_flag", word) == 0) { read_bool(ifs, efield_flag); - Para_Json::set_json_value(Para_Json::efield_flag,&efield_flag); } else if (strcmp("dip_cor_flag", word) == 0) { read_bool(ifs, dip_cor_flag); - Para_Json::set_json_value(Para_Json::dip_cor_flag,&dip_cor_flag); } else if (strcmp("efield_dir", word) == 0) { read_value(ifs, efield_dir); - Para_Json::set_json_value(Para_Json::efield_dir,&efield_dir); } else if (strcmp("efield_pos_max", word) == 0) { read_value(ifs, efield_pos_max); - Para_Json::set_json_value(Para_Json::efield_pos_max,&efield_pos_max); } else if (strcmp("efield_pos_dec", word) == 0) { read_value(ifs, efield_pos_dec); - Para_Json::set_json_value(Para_Json::efield_pos_dec,&efield_pos_dec); } else if (strcmp("efield_amp", word) == 0) { read_value(ifs, efield_amp); - Para_Json::set_json_value(Para_Json::efield_amp,&efield_amp); } //---------------------------------------------------------- // gatefield (compensating charge) @@ -1864,37 +1631,30 @@ bool Input::Read(const std::string &fn) else if (strcmp("gate_flag", word) == 0) { read_bool(ifs, gate_flag); - Para_Json::set_json_value(Para_Json::gate_flag,&gate_flag); } else if (strcmp("zgate", word) == 0) { read_value(ifs, zgate); - Para_Json::set_json_value(Para_Json::zgate,&zgate); } else if (strcmp("relax", word) == 0) { read_bool(ifs, relax); - //Para_Json::set_json_value(Para_Json::relax,&relax); } else if (strcmp("block", word) == 0) { read_bool(ifs, block); - Para_Json::set_json_value(Para_Json::block,&block); } else if (strcmp("block_down", word) == 0) { read_value(ifs, block_down); - Para_Json::set_json_value(Para_Json::block_down,&block_down); } else if (strcmp("block_up", word) == 0) { read_value(ifs, block_up); - Para_Json::set_json_value(Para_Json::block_up,&block_up); } else if (strcmp("block_height", word) == 0) { read_value(ifs, block_height); - Para_Json::set_json_value(Para_Json::block_height,&block_height); } //---------------------------------------------------------- // tddft @@ -1903,162 +1663,130 @@ bool Input::Read(const std::string &fn) else if (strcmp("td_force_dt", word) == 0) { read_value(ifs, td_force_dt); - //Para_Json::set_json_value(Para_Json::td_force_dt,&td_force_dt); } else if (strcmp("td_vext", word) == 0) { read_value(ifs, td_vext); - Para_Json::set_json_value(Para_Json::td_vext,&td_vext); } else if (strcmp("td_vext_dire", word) == 0) { getline(ifs, td_vext_dire); - Para_Json::set_json_value(Para_Json::td_vext_dire,&td_vext_dire); } else if (strcmp("out_dipole", word) == 0) { read_value(ifs, out_dipole); - Para_Json::set_json_value(Para_Json::td_out_dipole,&out_dipole); } else if (strcmp("out_efield", word) == 0) { read_value(ifs, out_efield); - Para_Json::set_json_value(Para_Json::td_out_efield,&out_efield); } else if (strcmp("td_print_eij", word) == 0) { read_value(ifs, td_print_eij); - Para_Json::set_json_value(Para_Json::td_print_eij,&td_print_eij); } else if (strcmp("td_edm", word) == 0) { read_value(ifs, td_edm); - Para_Json::set_json_value(Para_Json::td_edm,&td_edm); } else if (strcmp("td_propagator", word) == 0) { read_value(ifs, propagator); - Para_Json::set_json_value(Para_Json::td_propagator,&propagator); } else if (strcmp("td_stype", word) == 0) { read_value(ifs, td_stype); - Para_Json::set_json_value(Para_Json::td_stype,&td_stype); } else if (strcmp("td_ttype", word) == 0) { getline(ifs, td_ttype); - Para_Json::set_json_value(Para_Json::td_ttype,&td_ttype); } else if (strcmp("td_tstart", word) == 0) { read_value(ifs, td_tstart); - Para_Json::set_json_value(Para_Json::td_tstart,&td_tstart); } else if (strcmp("td_tend", word) == 0) { read_value(ifs, td_tend); - Para_Json::set_json_value(Para_Json::td_tend,&td_tend); } else if (strcmp("td_lcut1", word) == 0) { read_value(ifs, td_lcut1); - Para_Json::set_json_value(Para_Json::td_lcut1,&td_lcut1); } else if (strcmp("td_lcut2", word) == 0) { read_value(ifs, td_lcut2); - Para_Json::set_json_value(Para_Json::td_lcut2,&td_lcut2); } else if (strcmp("td_gauss_freq", word) == 0) { getline(ifs, td_gauss_freq); - Para_Json::set_json_value(Para_Json::td_gauss_freq,&td_gauss_freq); } else if (strcmp("td_gauss_phase", word) == 0) { getline(ifs, td_gauss_phase); - Para_Json::set_json_value(Para_Json::td_gauss_phase,&td_gauss_phase); } else if (strcmp("td_gauss_sigma", word) == 0) { getline(ifs, td_gauss_sigma); - Para_Json::set_json_value(Para_Json::td_gauss_sigma,&td_gauss_sigma); } else if (strcmp("td_gauss_t0", word) == 0) { getline(ifs, td_gauss_t0); - Para_Json::set_json_value(Para_Json::td_gauss_t0,&td_gauss_t0); } else if (strcmp("td_gauss_amp", word) == 0) { getline(ifs, td_gauss_amp); - Para_Json::set_json_value(Para_Json::td_gauss_amp,&td_gauss_amp); } else if (strcmp("td_trape_freq", word) == 0) { getline(ifs, td_trape_freq); - Para_Json::set_json_value(Para_Json::td_trape_freq,&td_gauss_freq); } else if (strcmp("td_trape_phase", word) == 0) { getline(ifs, td_trape_phase); - Para_Json::set_json_value(Para_Json::td_trape_phase,&td_trape_phase); } else if (strcmp("td_trape_t1", word) == 0) { getline(ifs, td_trape_t1); - Para_Json::set_json_value(Para_Json::td_trape_t1,&td_trape_t1); } else if (strcmp("td_trape_t2", word) == 0) { getline(ifs, td_trape_t2); - Para_Json::set_json_value(Para_Json::td_trape_t2,&td_trape_t2); } else if (strcmp("td_trape_t3", word) == 0) { getline(ifs, td_trape_t3); - Para_Json::set_json_value(Para_Json::td_trape_t3,&td_trape_t3); } else if (strcmp("td_trape_amp", word) == 0) { getline(ifs, td_trape_amp); - Para_Json::set_json_value(Para_Json::td_trape_amp,&td_trape_amp); } else if (strcmp("td_trigo_freq1", word) == 0) { getline(ifs, td_trigo_freq1); - Para_Json::set_json_value(Para_Json::td_trigo_freq1,&td_trigo_freq1); } else if (strcmp("td_trigo_freq2", word) == 0) { getline(ifs, td_trigo_freq2); - Para_Json::set_json_value(Para_Json::td_trigo_freq2,&td_trigo_freq2); } else if (strcmp("td_trigo_phase1", word) == 0) { getline(ifs, td_trigo_phase1); - Para_Json::set_json_value(Para_Json::td_trigo_phase1,&td_trigo_phase1); } else if (strcmp("td_trigo_phase2", word) == 0) { getline(ifs, td_trigo_phase2); - Para_Json::set_json_value(Para_Json::td_trigo_phase2,&td_trigo_phase2); } else if (strcmp("td_trigo_amp", word) == 0) { getline(ifs, td_trigo_amp); - Para_Json::set_json_value(Para_Json::td_trigo_amp,&td_trigo_amp); } else if (strcmp("td_heavi_t0", word) == 0) { getline(ifs, td_heavi_t0); - Para_Json::set_json_value(Para_Json::td_heavi_t0,&td_heavi_t0); } else if (strcmp("td_heavi_amp", word) == 0) { getline(ifs, td_heavi_amp); - Para_Json::set_json_value(Para_Json::td_heavi_amp,&td_heavi_amp); } // else if (strcmp("td_hhg_amp1", word) == 0) // { @@ -2099,91 +1827,71 @@ bool Input::Read(const std::string &fn) else if (strcmp("vdw_method", word) == 0) { read_value(ifs, vdw_method); - Para_Json::set_json_value(Para_Json::vdw_method,&vdw_method); } else if (strcmp("vdw_s6", word) == 0) { read_value(ifs, vdw_s6); - Para_Json::set_json_value(Para_Json::vdw_s6,&vdw_s6); } else if (strcmp("vdw_s8", word) == 0) { read_value(ifs, vdw_s8); - Para_Json::set_json_value(Para_Json::vdw_s8,&vdw_s8); } else if (strcmp("vdw_a1", word) == 0) { read_value(ifs, vdw_a1); - Para_Json::set_json_value(Para_Json::vdw_a1,&vdw_a1); } else if (strcmp("vdw_a2", word) == 0) { read_value(ifs, vdw_a2); - Para_Json::set_json_value(Para_Json::vdw_a2,&vdw_a2); } else if (strcmp("vdw_d", word) == 0) { read_value(ifs, vdw_d); - Para_Json::set_json_value(Para_Json::vdw_d,&vdw_d); } else if (strcmp("vdw_abc", word) == 0) { read_bool(ifs, vdw_abc); - Para_Json::set_json_value(Para_Json::vdw_abc,&vdw_abc); } else if (strcmp("vdw_cutoff_radius", word) == 0) { read_value(ifs, vdw_cutoff_radius); - Para_Json::set_json_value(Para_Json::vdw_cutoff_radius,&vdw_cutoff_radius); } else if (strcmp("vdw_radius_unit", word) == 0) { read_value(ifs, vdw_radius_unit); - Para_Json::set_json_value(Para_Json::vdw_radius_unit,&vdw_radius_unit); } else if (strcmp("vdw_cn_thr", word) == 0) { read_value(ifs, vdw_cn_thr); - Para_Json::set_json_value(Para_Json::vdw_cn_thr,&vdw_cn_thr); } else if (strcmp("vdw_cn_thr_unit", word) == 0) { read_value(ifs, vdw_cn_thr_unit); - Para_Json::set_json_value(Para_Json::vdw_cn_thr_unit,&vdw_cn_thr_unit); } else if (strcmp("vdw_c6_file", word) == 0) { read_value(ifs, vdw_C6_file); - Para_Json::set_json_value(Para_Json::vdw_C6_file,&vdw_C6_file); } else if (strcmp("vdw_c6_unit", word) == 0) { read_value(ifs, vdw_C6_unit); - Para_Json::set_json_value(Para_Json::vdw_C6_unit,&vdw_C6_unit); } else if (strcmp("vdw_r0_file", word) == 0) { read_value(ifs, vdw_R0_file); - Para_Json::set_json_value(Para_Json::vdw_R0_file,&vdw_R0_file); } else if (strcmp("vdw_r0_unit", word) == 0) { read_value(ifs, vdw_R0_unit); - Para_Json::set_json_value(Para_Json::vdw_R0_unit,&vdw_R0_unit); } else if (strcmp("vdw_cutoff_type", word) == 0) { read_value(ifs, vdw_cutoff_type); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("vdw_cutoff_period", word) == 0) { ifs >> vdw_cutoff_period.x >> vdw_cutoff_period.y; read_value(ifs, vdw_cutoff_period.z); - - Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.x,Para_Json::doc.GetAllocator()); - Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.y,Para_Json::doc.GetAllocator()); - Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.z,Para_Json::doc.GetAllocator()); } //-------------------------------------------------------- // restart Peize Lin 2020-04-04 @@ -2191,28 +1899,23 @@ bool Input::Read(const std::string &fn) else if (strcmp("restart_save", word) == 0) { read_bool(ifs, restart_save); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("restart_load", word) == 0) { read_bool(ifs, restart_load); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("ocp", word) == 0) { read_bool(ifs, ocp); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("ocp_set", word) == 0) { getline(ifs, ocp_set); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); // ifs.ignore(150, '\n'); } else if (strcmp("out_mul", word) == 0) { read_bool(ifs, out_mul); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } // qifeng add 2019/9/10 //---------------------------------------------------------- // exx @@ -2221,143 +1924,114 @@ bool Input::Read(const std::string &fn) else if (strcmp("exx_hybrid_alpha", word) == 0) { read_value(ifs, exx_hybrid_alpha); - Para_Json::set_json_value(Para_Json::exx_hybrid_alpha,&exx_hybrid_alpha); } else if (strcmp("exx_hse_omega", word) == 0) { read_value(ifs, exx_hse_omega); - Para_Json::set_json_value(Para_Json::exx_hse_omega,&exx_hse_omega); } else if (strcmp("exx_separate_loop", word) == 0) { read_bool(ifs, exx_separate_loop); - Para_Json::set_json_value(Para_Json::exx_separate_loop,&exx_separate_loop); } else if (strcmp("exx_hybrid_step", word) == 0) { read_value(ifs, exx_hybrid_step); - Para_Json::set_json_value(Para_Json::exx_hybrid_step,&exx_hybrid_step); } else if (strcmp("exx_mixing_beta", word) == 0) { read_value(ifs, exx_mixing_beta); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("exx_lambda", word) == 0) { read_value(ifs, exx_lambda); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); } else if (strcmp("exx_real_number", word) == 0) { read_value(ifs, exx_real_number); - // printf("exx_real_number = %s\n",exx_real_number.c_str()); - Para_Json::set_json_value(Para_Json::exx_real_number,&exx_real_number); } else if (strcmp("exx_pca_threshold", word) == 0) { read_value(ifs, exx_pca_threshold); - Para_Json::set_json_value(Para_Json::exx_pca_threshold,&exx_pca_threshold); } else if (strcmp("exx_c_threshold", word) == 0) { read_value(ifs, exx_c_threshold); - Para_Json::set_json_value(Para_Json::exx_c_threshold,&exx_c_threshold); } else if (strcmp("exx_v_threshold", word) == 0) { read_value(ifs, exx_v_threshold); - Para_Json::set_json_value(Para_Json::exx_v_threshold,&exx_v_threshold); } else if (strcmp("exx_dm_threshold", word) == 0) { read_value(ifs, exx_dm_threshold); - Para_Json::set_json_value(Para_Json::exx_dm_threshold,&exx_dm_threshold); } else if (strcmp("exx_schwarz_threshold", word) == 0) { read_value(ifs, exx_schwarz_threshold); - Para_Json::set_json_value(Para_Json::exx_schwarz_threshold,&exx_schwarz_threshold); } else if (strcmp("exx_cauchy_threshold", word) == 0) { read_value(ifs, exx_cauchy_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_threshold,&exx_cauchy_threshold); } else if (strcmp("exx_c_grad_threshold", word) == 0) { read_value(ifs, exx_c_grad_threshold); - Para_Json::set_json_value(Para_Json::exx_c_grad_threshold,&exx_c_grad_threshold); } else if (strcmp("exx_v_grad_threshold", word) == 0) { read_value(ifs, exx_v_grad_threshold); - Para_Json::set_json_value(Para_Json::exx_v_grad_threshold,&exx_v_grad_threshold); } else if (strcmp("exx_cauchy_force_threshold", word) == 0) { read_value(ifs, exx_cauchy_force_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_force_threshold,&exx_cauchy_force_threshold); } else if (strcmp("exx_cauchy_stress_threshold", word) == 0) { read_value(ifs, exx_cauchy_stress_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_stress_threshold,&exx_cauchy_stress_threshold); } else if (strcmp("exx_ccp_threshold", word) == 0) { read_value(ifs, exx_ccp_threshold); - Para_Json::set_json_value(Para_Json::exx_ccp_threshold,&exx_ccp_threshold); } else if (strcmp("exx_ccp_rmesh_times", word) == 0) { read_value(ifs, exx_ccp_rmesh_times); - Para_Json::set_json_value(Para_Json::exx_ccp_rmesh_times,&exx_ccp_rmesh_times); } else if (strcmp("exx_distribute_type", word) == 0) { read_value(ifs, exx_distribute_type); - Para_Json::set_json_value(Para_Json::exx_distribute_type,&exx_distribute_type); } else if (strcmp("exx_opt_orb_lmax", word) == 0) { read_value(ifs, exx_opt_orb_lmax); - Para_Json::set_json_value(Para_Json::exx_opt_orb_lmax,&exx_opt_orb_lmax); } else if (strcmp("exx_opt_orb_ecut", word) == 0) { read_value(ifs, exx_opt_orb_ecut); - Para_Json::set_json_value(Para_Json::exx_opt_orb_ecut,&exx_opt_orb_ecut); } else if (strcmp("exx_opt_orb_tolerence", word) == 0) { read_value(ifs, exx_opt_orb_tolerence); - Para_Json::set_json_value(Para_Json::exx_opt_orb_tolerence,&exx_opt_orb_tolerence); } else if (strcmp("noncolin", word) == 0) { read_bool(ifs, noncolin); - Para_Json::set_json_value(Para_Json::noncolin,&noncolin); } else if (strcmp("lspinorb", word) == 0) { read_bool(ifs, lspinorb); - Para_Json::set_json_value(Para_Json::lspinorb,&lspinorb); } else if (strcmp("soc_lambda", word) == 0) { read_value(ifs, soc_lambda); - Para_Json::set_json_value(Para_Json::soc_lambda,&soc_lambda); } else if (strcmp("cell_factor", word) == 0) { read_value(ifs, cell_factor); - Para_Json::set_json_value(Para_Json::cell_factor,&cell_factor); } else if (strcmp("test_skip_ewald", word) == 0) { read_bool(ifs, test_skip_ewald); - Para_Json::set_json_value(Para_Json::test_skip_ewald,&test_skip_ewald); } //-------------- //---------------------------------------------------------------------------------- @@ -2366,7 +2040,6 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_plus_u", word) == 0) { read_bool(ifs, dft_plus_u); - //Para_Json::set_json_value(Para_Json::dft_plus_u,&dft_plus_u); } else if (strcmp("yukawa_potential", word) == 0) ifs.ignore(150, '\n'); @@ -2384,7 +2057,6 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_plus_dmft", word) == 0) { read_bool(ifs, dft_plus_dmft); - //Para_Json::set_json_value(Para_Json::dft_plus_dmft,&dft_plus_dmft); } //---------------------------------------------------------------------------------- // Rong Shi added for RPA @@ -2392,7 +2064,6 @@ bool Input::Read(const std::string &fn) else if (strcmp("rpa", word) == 0) { read_bool(ifs, rpa); - Para_Json::set_json_value(Para_Json::rpa,&rpa); if (rpa) GlobalV::rpa_setorb = true; } @@ -2402,27 +2073,22 @@ bool Input::Read(const std::string &fn) else if (strcmp("imp_sol", word) == 0) { read_bool(ifs, imp_sol); - Para_Json::set_json_value(Para_Json::imp_sol,&imp_sol); } else if (strcmp("eb_k", word) == 0) { read_value(ifs, eb_k); - Para_Json::set_json_value(Para_Json::eb_k,&eb_k); } else if (strcmp("tau", word) == 0) { read_value(ifs, tau); - Para_Json::set_json_value(Para_Json::tau,&tau); } else if (strcmp("sigma_k", word) == 0) { read_value(ifs, sigma_k); - Para_Json::set_json_value(Para_Json::sigma_k,&sigma_k); } else if (strcmp("nc_k", word) == 0) { read_value(ifs, nc_k); - Para_Json::set_json_value(Para_Json::nc_k,&nc_k); } //---------------------------------------------------------------------------------- // OFDFT sunliang added on 2022-05-05 @@ -2430,137 +2096,110 @@ bool Input::Read(const std::string &fn) else if (strcmp("of_kinetic", word) == 0) { read_value(ifs, of_kinetic); - Para_Json::set_json_value(Para_Json::of_kinetic,&of_kinetic); } else if (strcmp("of_method", word) == 0) { read_value(ifs, of_method); - Para_Json::set_json_value(Para_Json::of_method,&of_method); } else if (strcmp("of_conv", word) == 0) { read_value(ifs, of_conv); - Para_Json::set_json_value(Para_Json::of_conv,&of_conv); } else if (strcmp("of_tole", word) == 0) { read_value(ifs, of_tole); - Para_Json::set_json_value(Para_Json::of_tole,&of_tole); } else if (strcmp("of_tolp", word) == 0) { read_value(ifs, of_tolp); - Para_Json::set_json_value(Para_Json::of_tolp,&of_tolp); } else if (strcmp("of_tf_weight", word) == 0) { read_value(ifs, of_tf_weight); - Para_Json::set_json_value(Para_Json::of_tf_weight,&of_tf_weight); } else if (strcmp("of_vw_weight", word) == 0) { read_value(ifs, of_vw_weight); - Para_Json::set_json_value(Para_Json::of_vw_weight,&of_vw_weight); } else if (strcmp("of_wt_alpha", word) == 0) { read_value(ifs, of_wt_alpha); - Para_Json::set_json_value(Para_Json::of_wt_alpha,&of_wt_alpha); } else if (strcmp("of_wt_beta", word) == 0) { read_value(ifs, of_wt_beta); - Para_Json::set_json_value(Para_Json::of_wt_beta,&of_wt_beta); } else if (strcmp("of_wt_rho0", word) == 0) { read_value(ifs, of_wt_rho0); - Para_Json::set_json_value(Para_Json::of_wt_rho0,&of_wt_rho0); } else if (strcmp("of_hold_rho0", word) == 0) { read_bool(ifs, of_hold_rho0); - Para_Json::set_json_value(Para_Json::of_hold_rho0,&of_hold_rho0); } else if (strcmp("of_lkt_a", word) == 0) { read_value(ifs, of_lkt_a); - Para_Json::set_json_value(Para_Json::of_lkt_a,&of_lkt_a); } else if (strcmp("of_full_pw", word) == 0) { read_bool(ifs, of_full_pw); - Para_Json::set_json_value(Para_Json::of_full_pw,&of_full_pw); } else if (strcmp("of_full_pw_dim", word) == 0) { read_value(ifs, of_full_pw_dim); - Para_Json::set_json_value(Para_Json::of_full_pw_dim,&of_full_pw_dim); } else if (strcmp("of_read_kernel", word) == 0) { read_bool(ifs, of_read_kernel); - Para_Json::set_json_value(Para_Json::of_read_kernel,&of_read_kernel); } else if (strcmp("of_kernel_file", word) == 0) { read_value(ifs, of_kernel_file); - Para_Json::set_json_value(Para_Json::of_kernel_file,&of_kernel_file); } else if (strcmp("bessel_nao_smooth", word) == 0) { read_value(ifs, bessel_nao_smooth); - Para_Json::set_json_value(Para_Json::bessel_nao_smooth,&bessel_nao_smooth); } else if (strcmp("bessel_nao_sigma", word) == 0) { read_value(ifs, bessel_nao_sigma); - Para_Json::set_json_value(Para_Json::bessel_nao_sigma,&bessel_nao_sigma); } else if (strcmp("bessel_nao_ecut", word) == 0) { read_value(ifs, bessel_nao_ecut); - Para_Json::set_json_value(Para_Json::bessel_nao_ecut,&bessel_nao_ecut); } else if (strcmp("bessel_nao_rcut", word) == 0) { read_value(ifs, bessel_nao_rcut); - Para_Json::set_json_value(Para_Json::bessel_nao_rcut,&bessel_nao_rcut); } else if (strcmp("bessel_nao_tolerence", word) == 0) { read_value(ifs, bessel_nao_tolerence); - Para_Json::set_json_value(Para_Json::bessel_nao_tolerence,&bessel_nao_tolerence); } else if (strcmp("bessel_descriptor_lmax", word) == 0) { read_value(ifs, bessel_descriptor_lmax); - Para_Json::set_json_value(Para_Json::bessel_descriptor_lmax,&bessel_descriptor_lmax); } else if (strcmp("bessel_descriptor_smooth", word) == 0) { read_value(ifs, bessel_descriptor_smooth); - Para_Json::set_json_value(Para_Json::bessel_descriptor_smooth,&bessel_descriptor_smooth); } else if (strcmp("bessel_descriptor_sigma", word) == 0) { read_value(ifs, bessel_descriptor_sigma); - Para_Json::set_json_value(Para_Json::bessel_descriptor_sigma,&bessel_descriptor_sigma); } else if (strcmp("bessel_descriptor_ecut", word) == 0) { read_value(ifs, bessel_descriptor_ecut); - Para_Json::set_json_value(Para_Json::bessel_descriptor_ecut,&bessel_descriptor_ecut); } else if (strcmp("bessel_descriptor_rcut", word) == 0) { read_value(ifs, bessel_descriptor_rcut); - Para_Json::set_json_value(Para_Json::bessel_descriptor_rcut,&bessel_descriptor_rcut); } else if (strcmp("bessel_descriptor_tolerence", word) == 0) { read_value(ifs, bessel_descriptor_tolerence); - Para_Json::set_json_value(Para_Json::bessel_descriptor_tolerence,&bessel_descriptor_tolerence); } //---------------------------------------------------------------------------------- // device control denghui added on 2022-11-05 @@ -2568,16 +2207,14 @@ bool Input::Read(const std::string &fn) else if (strcmp("device", word) == 0) { read_value(ifs, device); - Para_Json::set_json_value(Para_Json::device,&device); } //---------------------------------------------------------------------------------- // precision control denghui added on 2023-01-01 //---------------------------------------------------------------------------------- else if (strcmp("precision", word) == 0) { read_value(ifs, precision); - //Para_Json::set_json_value(Para_Json::precision,&precision); } - //---------------------------------------------------------------------------------- + //---------------------------------------------------------------------------------- // Deltaspin //---------------------------------------------------------------------------------- else if (strcmp("sc_mag_switch", word) == 0){ @@ -2701,19 +2338,16 @@ bool Input::Read(const std::string &fn) if (strcmp("yukawa_potential", word) == 0) { read_bool(ifs, yukawa_potential); - Para_Json::set_json_value(Para_Json::yukawa_potential,&yukawa_potential); } else if (strcmp("yukawa_lambda", word) == 0) { ifs >> yukawa_lambda; - Para_Json::set_json_value(Para_Json::yukawa_lambda,&yukawa_lambda); } else if (strcmp("hubbard_u", word) == 0) { for (int i = 0; i < ntype; i++) { ifs >> hubbard_u[i]; - Para_Json::hubbard_u.PushBack(hubbard_u[i],Para_Json::doc.GetAllocator()); hubbard_u[i] /= ModuleBase::Ry_to_eV; } } @@ -2722,7 +2356,6 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> orbital_corr[i]; - Para_Json::orbital_corr.PushBack(orbital_corr[i],Para_Json::doc.GetAllocator()); } } else if (strcmp("omc", word) == 0) @@ -2797,7 +2430,6 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> hubbard_u[i]; - Para_Json::hubbard_u.PushBack(hubbard_u[i],Para_Json::doc.GetAllocator()); hubbard_u[i] /= ModuleBase::Ry_to_eV; } } @@ -2806,7 +2438,6 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> orbital_corr[i]; - Para_Json::orbital_corr.PushBack(orbital_corr[i],Para_Json::doc.GetAllocator()); } } else @@ -2903,7 +2534,6 @@ bool Input::Read(const std::string &fn) return true; } // end read_parameters - void Input::Default_2(void) // jiyy add 2019-08-04 { if (GlobalV::MY_RANK != 0) diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 2b2a43c304..face26e88f 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -86,7 +86,6 @@ AddTest( ../../module_base/global_variable.cpp ../../module_base/parallel_reduce.cpp ../../module_base/parallel_common.cpp - ../../module_base/para_json.cpp ../../module_base/parallel_global.cpp ) @@ -142,15 +141,3 @@ AddTest( LIBS base ${math_libs} device SOURCES csr_reader_test.cpp ../csr_reader.cpp ../file_reader.cpp ../sparse_matrix.cpp ) - -AddTest( - TARGET io_para_json_test - LIBS ${math_libs} base device - SOURCES para_json_test.cpp ../input.cpp -) - -AddTest( - TARGET read_rhog_test - LIBS ${math_libs} base device planewave - SOURCES read_rhog_test.cpp ../read_rhog.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp -) \ No newline at end of file diff --git a/source/module_io/test/para_json_test.cpp b/source/module_io/test/para_json_test.cpp deleted file mode 100644 index cc36a18238..0000000000 --- a/source/module_io/test/para_json_test.cpp +++ /dev/null @@ -1,86 +0,0 @@ -#include "gtest/gtest.h" -#include "module_base/global_variable.h" -#include "module_base/para_json.h" -#ifdef __MPI -#include "mpi.h" -#endif -#include -#include "rapidjson/document.h" -/************************************************ - * unit test of Input::ParaJson - ***********************************************/ - -/** - * - Tested Functions: - * - Init() - * - init json tree from input::Init and check if the json string is valid - */ - -#define private public -#include "module_io/input.h" - -class ParaJsonTest : public ::testing::Test -{ -protected: - std::string testString; -}; - -#ifdef __MPI - -// check if a string is a valid JSON string -bool isValidJSON(const std::string& jsonString) { - rapidjson::Document document; - document.Parse(jsonString.c_str()); - - return !document.HasParseError(); -} - - - -TEST_F(ParaJsonTest,Init) -{ - std::string input_file = "./support/INPUT"; - Input input_tmp; - EXPECT_NO_THROW(input_tmp.Init(input_file)); - - - if(GlobalV::MY_RANK==0) - { - - // int status = system("rm -r ./OUT.autotest/"); - // EXPECT_EQ(status,0); - Para_Json::Init_json_abacus_readinInfo(); - Para_Json::Init_json_abacus_generalInfo(); - Para_Json::Init_json_abacus(); - Para_Json::Finish_json_tree(); - - - rapidjson::StringBuffer buffer; - rapidjson::Writer writer(buffer); - Para_Json::doc.Accept(writer); - - - std::string json = buffer.GetString(); - printf("%s\n",json.c_str()); - - EXPECT_EQ(isValidJSON(json),true); - - } -} - - - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - testing::InitGoogleTest(&argc, argv); - - MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC); - MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK); - - int result = RUN_ALL_TESTS(); - MPI_Finalize(); - return result; -} -#endif -#undef private diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index b2e0bc9432..6797bf63b5 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -44,9 +44,7 @@ list(APPEND depend_files ../../module_io/print_info.cpp ../../module_esolver/esolver_lj.cpp ../../module_base/parallel_reduce.cpp - ../../module_base/para_json.cpp ../../module_base/parallel_global.cpp - ../../module_base/para_json.cpp ) AddTest( diff --git a/source/module_relax/relax_new/test/CMakeLists.txt b/source/module_relax/relax_new/test/CMakeLists.txt index 41593aec9b..446d868f21 100644 --- a/source/module_relax/relax_new/test/CMakeLists.txt +++ b/source/module_relax/relax_new/test/CMakeLists.txt @@ -15,7 +15,7 @@ AddTest( AddTest( TARGET relax_new_relax SOURCES relax_test.cpp ../relax.cpp ../line_search.cpp ../../../module_base/tool_quit.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp - ../../../module_base/matrix3.cpp ../../../module_base/intarray.cpp ../../../module_base/tool_title.cpp ../../../module_base/para_json.cpp ../../../module_io/input.cpp + ../../../module_base/matrix3.cpp ../../../module_base/intarray.cpp ../../../module_base/tool_title.cpp ../../../module_io/input.cpp ../../../module_base/global_function.cpp ../../../module_base/complexmatrix.cpp ../../../module_base/matrix.cpp ../../../module_base/complexarray.cpp ../../../module_base/tool_quit.cpp ../../../module_base/realarray.cpp LIBS ${math_libs} formatter