ABACUS 官方功能与参数全索引

本篇采用鸢算科技集群 ABACUS 3.10.1 的实际输入与输出。下载实操资料包，解压后进入 abacus-examples。inputs 是干净输入，cases 是参考结果，work 用于你的新计算。

覆盖范围如何理解#

下面以官方INPUT手册的全部功能组为基线，并同时列出3.10.1与发展分支的参数标题。它是完整查找索引，不表示每个参数组合都已实算。已完成的例子以专题各篇和资料包为准；编译依赖、新版功能与外部软件完整工作流在下一篇明确区分。

实际任务往往涉及多个参数组，例如能带需要SCF、NSCF、k路径和输出设置；不能把参数标题数当成独立计算性质数量。

3.10.1#

System variables#

suffix, calculation, esolver_type, symmetry, symmetry_prec, symmetry_autoclose, kpar, bndpar, latname, init_wfc, init_chg, init_vel, mem_saver, diago_proc, nbspline, kspacing, min_dist_coef, device, precision。

Variables related to input files#

stru_file, kpoint_file, pseudo_dir, orbital_dir, read_file_dir, restart_load, wannier_card。

Plane wave related variables#

ecutwfc, ecutrho, nx, ny, nz, ndx, ndy, ndz, pw_seed, pw_diag_thr, diago_smooth_ethr, use_k_continuity, pw_diag_nmax, pw_diag_ndim, erf_ecut, fft_mode, erf_height, erf_sigma。

Numerical atomic orbitals related variables#

nb2d, lmaxmax, lcao_ecut, lcao_dk, lcao_dr, lcao_rmax, search_radius, search_pbc, bx, by, bz, elpa_num_thread, num_stream。

Electronic structure#

basis_type, ks_solver, nbands, nbands_mul, nelec, nelec_delta, nupdown, dft_functional, xc_temperature, pseudo_rcut, pseudo_mesh, nspin, smearing_method, smearing_sigma, smearing_sigma_temp, mixing_type, mixing_beta, mixing_beta_mag, mixing_ndim, mixing_restart, mixing_dmr, mixing_gg0, mixing_gg0_mag, mixing_gg0_min, mixing_angle, mixing_tau, mixing_dftu, gamma_only, printe, scf_nmax, scf_thr, scf_ene_thr, scf_thr_type, scf_os_stop, scf_os_thr, scf_os_ndim, sc_os_ndim, chg_extrap, lspinorb, noncolin, soc_lambda。

Electronic structure (SDFT)#

method_sto, nbands_sto, nche_sto, emin_sto, emax_sto, seed_sto, initsto_ecut, initsto_freq, npart_sto。

Geometry relaxation#

relax_method, relax_new, relax_scale_force, relax_nmax, relax_cg_thr, cal_force, force_thr, force_thr_ev, force_thr_ev2, relax_bfgs_w1, relax_bfgs_w2, relax_bfgs_rmax, relax_bfgs_rmin, relax_bfgs_init, cal_stress, stress_thr, press1, press2, press3, fixed_axes, fixed_ibrav, fixed_atoms, cell_factor。

Variables related to output information#

out_mul, out_freq_elec, out_chg, out_pot, out_dm, out_dm1, out_wfc_pw, out_wfc_r, out_wfc_lcao, out_dos, out_band, out_proj_band, out_stru, out_bandgap, out_level, out_alllog, out_mat_hs, out_mat_tk, out_mat_r, out_mat_hs2, out_mat_t, out_mat_dh, out_mat_xc, out_eband_terms, out_hr_npz/out_dm_npz, dm_to_rho, out_app_flag, out_ndigits, out_interval, out_element_info, restart_save, rpa, nbands_istate, bands_to_print, if_separate_k, out_elf。

Density of states#

dos_edelta_ev, dos_sigma, dos_scale, dos_emin_ev, dos_emax_ev, dos_nche。

NAOs#

bessel_nao_ecut, bessel_nao_tolerence, bessel_nao_rcut, bessel_nao_smooth, bessel_nao_sigma。

DeePKS#

deepks_out_labels, deepks_scf, deepks_equiv, deepks_model, bessel_descriptor_lmax, bessel_descriptor_ecut, bessel_descriptor_tolerence, bessel_descriptor_rcut, bessel_descriptor_smooth, bessel_descriptor_sigma, deepks_bandgap, deepks_v_delta, deepks_out_unittest。

OFDFT: orbital free density functional theory#

of_kinetic, of_method, of_conv, of_tole, of_tolp, of_tf_weight, of_vw_weight, of_wt_alpha, of_wt_beta, of_wt_rho0, of_hold_rho0, of_lkt_a, of_read_kernel, of_kernel_file, of_full_pw, of_full_pw_dim。

Electric field and dipole correction#

efield_flag, dip_cor_flag, efield_dir, efield_pos_max, efield_pos_dec, efield_amp。

Gate field (compensating charge)#

gate_flag, zgate, block, block_down, block_up, block_height。

Exact Exchange#

exx_hybrid_alpha, exx_hse_omega, exx_separate_loop, exx_hybrid_step, exx_mixing_beta, exx_lambda, exx_pca_threshold, exx_c_threshold, exx_v_threshold, exx_dm_threshold, exx_c_grad_threshold, exx_v_grad_threshold, exx_schwarz_threshold, exx_cauchy_threshold, exx_cauchy_force_threshold, exx_cauchy_stress_threshold, exx_ccp_threshold, exx_ccp_rmesh_times, exx_distribute_type, exx_opt_orb_lmax, exx_opt_orb_ecut, exx_opt_orb_tolerence, exx_real_number, rpa_ccp_rmesh_times, exx_symmetry_realspace, out_ri_cv。

Molecular dynamics#

md_type, md_nstep, md_dt, md_thermostat, md_tfirst, md_tlast, md_restart, md_restartfreq, md_dumpfreq, dump_force, dump_vel, dump_virial, md_seed, md_tfreq, md_tchain, md_pmode, ref_cell_factor, md_pcouple, md_pfirst, md_plast, md_pfreq, md_pchain, lj_rule, lj_eshift, lj_rcut, lj_epsilon, lj_sigma, pot_file, dp_rescaling, dp_fparam, dp_aparam, msst_direction, msst_vel, msst_vis, msst_tscale, msst_qmass, md_damp, md_tolerance, md_nraise, cal_syns, dmax。

DFT+U correction#

dft_plus_u, orbital_corr, hubbard_u, yukawa_potential, yukawa_lambda, uramping, omc, onsite_radius。

vdW correction#

vdw_method, vdw_s6, vdw_s8, vdw_a1, vdw_a2, vdw_d, vdw_abc, vdw_C6_file, vdw_C6_unit, vdw_R0_file, vdw_R0_unit, vdw_cutoff_type, vdw_cutoff_radius, vdw_radius_unit, vdw_cutoff_period, vdw_cn_thr, vdw_cn_thr_unit。

Berry phase and wannier90 interface#

berry_phase, gdir, towannier90, nnkpfile, wannier_method, wannier_spin, out_wannier_mmn, out_wannier_amn, out_wannier_eig, out_wannier_unk, out_wannier_wvfn_formatted。

TDDFT: time dependent density functional theory#

td_edm, td_print_eij, td_propagator, td_vext, td_vext_dire, td_stype, td_ttype, td_tstart, td_tend, td_lcut1, td_lcut2, td_gauss_freq, td_gauss_phase, td_gauss_sigma, td_gauss_t0, td_gauss_amp, td_trape_freq, td_trape_phase, td_trape_t1, td_trape_t2, td_trape_t3, td_trape_amp, td_trigo_freq1, td_trigo_freq2, td_trigo_phase1, td_trigo_phase2, td_trigo_amp, td_heavi_t0, td_heavi_amp, out_dipole, out_current, out_current_k, out_efield, out_vecpot, init_vecpot_file, ocp, ocp_set。

Variables useful for debugging#

t_in_h, vl_in_h, vnl_in_h, vh_in_h, vion_in_h, test_force, test_stress, test_skip_ewald。

Electronic conductivities#

cal_cond, cond_che_thr, cond_dw, cond_wcut, cond_dt, cond_dtbatch, cond_smear, cond_fwhm, cond_nonlocal。

Implicit solvation model#

imp_sol, eb_k, tau, sigma_k, nc_k。

Quasiatomic Orbital (QO) analysis#

qo_switch, qo_basis, qo_strategy, qo_screening_coeff, qo_thr。

PEXSI#

pexsi_npole, pexsi_inertia, pexsi_nmax, pexsi_comm, pexsi_storage, pexsi_ordering, pexsi_row_ordering, pexsi_nproc, pexsi_symm, pexsi_trans, pexsi_method, pexsi_nproc_pole, pexsi_temp, pexsi_gap, pexsi_delta_e, pexsi_mu_lower, pexsi_mu_upper, pexsi_mu, pexsi_mu_thr, pexsi_mu_expand, pexsi_mu_guard, pexsi_elec_thr, pexsi_zero_thr。

Linear Response TDDFT#

xc_kernel, lr_init_xc_kernel, lr_solver, lr_thr, nocc, nvirt, lr_nstates, lr_unrestricted, abs_wavelen_range, out_wfc_lr, abs_broadening, ri_hartree_benchmark, aims_nbasis。

Reduced Density Matrix Functional Theory#

rdmft, rdmft_power_alpha。

upstream-develop#

System variables#

suffix, ntype, cell_replica, calculation, socket_driver, esolver_type, symmetry, symmetry_prec, symmetry_autoclose, cal_force, kpar, bndpar, latname, assume_isolated, init_wfc, init_chg, init_vel, mem_saver, cal_stress, diago_proc, nbspline, kspacing, koffset, kmesh_type, min_dist_coef, device, precision, gint_precision, timer_enable_nvtx, cell_factor, dm_to_rho, chg_extrap, nb2d, cal_symm_repr。

Input files#

stru_file, kpoint_file, pseudo_dir, orbital_dir, read_file_dir, restart_load, spillage_outdir。

Plane wave related variables#

ecutwfc, ecutrho, nx, ny, nz, ndx, ndy, ndz, pw_seed, diag_subspace, erf_ecut, fft_mode, erf_height, erf_sigma, pw_diag_thr, diago_smooth_ethr, use_k_continuity, pw_diag_nmax, pw_diag_ndim, diago_cg_prec。

Numerical atomic orbitals related variables#

lmaxmax, lcao_ecut, lcao_dk, lcao_dr, lcao_rmax, search_radius, bx, by, bz, elpa_num_thread, num_stream。

Electronic structure#

basis_type, ks_solver, nbands, nelec, nelec_delta, nupdown, dft_functional, xc_temperature, xc_exch_ext, xc_corr_ext, pseudo_rcut, pseudo_mesh, nspin, smearing_method, smearing_sigma, smearing_sigma_temp, mixing_type, mixing_beta, mixing_beta_mag, mixing_ndim, mixing_restart, mixing_dmr, mixing_gg0, mixing_gg0_mag, mixing_gg0_min, mixing_angle, mixing_tau, mixing_dftu, gamma_only, scf_nmax, scf_thr, scf_ene_thr, scf_thr_type, scf_os_stop, scf_os_thr, scf_os_ndim, sc_os_ndim, lspinorb, noncolin, soc_lambda, dfthalf_type。

Electronic structure (SDFT)#

method_sto, nbands_sto, nche_sto, emin_sto, emax_sto, seed_sto, initsto_ecut, initsto_freq, npart_sto。

Geometry relaxation#

relax_method, relax_scale_force, relax_nmax, relax_cg_thr, force_thr, force_thr_ev, force_zero_out, relax_bfgs_w1, relax_bfgs_w2, relax_bfgs_rmax, relax_bfgs_rmin, relax_bfgs_init, stress_thr, press1, press2, press3, fixed_axes, fixed_ibrav, fixed_atoms。

Output information#

out_freq_ion, out_freq_td, out_freq_elec, out_chg, out_pot, out_dmk, out_dmr, out_wfc_pw, out_wfc_lcao, out_dos, out_ldos, out_band, out_proj_band, out_stru, out_level, out_hsk, out_mat_hs, out_hsr, out_mat_hs2, out_mat_tk, out_mat_r, out_mat_t, out_mat_dh, out_mat_dh_t, out_mat_dh_vl, out_mat_dh_vnl, out_mat_dh_vh, out_mat_dh_vxc, out_mat_dh_exx, out_mat_h_t, out_mat_h_vnl, out_mat_h_vl, out_mat_h_vh, out_mat_h_vxc, out_mat_h_exx, out_mat_ds, out_mat_xc, out_mat_xc2, out_mat_l, out_xc_r, out_eband_terms, out_hr_npz, out_hsr_npz, out_dm_npz, out_mul, out_app_flag, out_ndigits, out_element_info, restart_save, rpa, rpa_out_vel, rpa_outdir, out_pchg, out_wfc_norm, out_wfc_re_im, if_separate_k, out_elf, out_spillage, out_alllog。

Density of states#

dos_edelta_ev, dos_sigma, dos_scale, dos_emin_ev, dos_emax_ev, dos_nche, stm_bias, ldos_line。

NAOs#

bessel_nao_ecut, bessel_nao_tolerence, bessel_nao_rcut, bessel_nao_smooth, bessel_nao_sigma。

DeePKS#

deepks_out_labels, deepks_out_freq_elec, deepks_out_base, deepks_scf, deepks_equiv, deepks_model, bessel_descriptor_lmax, bessel_descriptor_ecut, bessel_descriptor_tolerence, bessel_descriptor_rcut, bessel_descriptor_smooth, bessel_descriptor_sigma, deepks_bandgap, deepks_band_range, deepks_v_delta, deepks_out_unittest。

OFDFT: orbital free density functional theory#

of_kinetic, of_method, of_conv, of_tole, of_tolp, of_tf_weight, of_vw_weight, of_wt_alpha, of_wt_beta, of_extwt_kappa, of_wt_rho0, of_hold_rho0, of_lkt_a, of_xwm_rho_ref, of_xwm_kappa, of_read_kernel, of_kernel_file, of_full_pw, of_full_pw_dim。

ML-KEDF: machine learning based kinetic energy density functional for OFDFT#

of_ml_gene_data, of_ml_device, of_ml_feg, of_ml_nkernel, of_ml_kernel, of_ml_kernel_scaling, of_ml_yukawa_alpha, of_ml_kernel_file, of_ml_gamma, of_ml_p, of_ml_q, of_ml_tanhp, of_ml_tanhq, of_ml_chi_p, of_ml_chi_q, of_ml_gammanl, of_ml_pnl, of_ml_qnl, of_ml_xi, of_ml_tanhxi, of_ml_tanhxi_nl, of_ml_tanh_pnl, of_ml_tanh_qnl, of_ml_tanhp_nl, of_ml_tanhq_nl, of_ml_chi_xi, of_ml_chi_pnl, of_ml_chi_qnl, of_ml_local_test, ml_exx。

TDOFDFT: time dependent orbital free density functional theory#

of_cd, of_mcd_alpha。

Electric field and dipole correction#

efield_flag, dip_cor_flag, efield_dir, efield_pos_max, efield_pos_dec, efield_amp。

Gate field (compensating charge)#

gate_flag, zgate, block, block_down, block_up, block_height。

Exact Exchange (Common)#

exx_fock_alpha, exx_erfc_alpha, exx_erfc_omega, exx_separate_loop, exx_hybrid_step, exx_mixing_beta。

Exact Exchange (LCAO in PW)#

exx_fock_lambda。

Exact Exchange (LCAO)#

exx_pca_threshold, exx_c_threshold, exx_cs_inv_thr, exx_v_threshold, exx_dm_threshold, exx_c_grad_threshold, exx_v_grad_threshold, exx_c_grad_r_threshold, exx_v_grad_r_threshold, exx_ccp_rmesh_times, exx_opt_orb_lmax, exx_opt_orb_ecut, exx_opt_orb_tolerence, exx_real_number, exx_singularity_correction, rpa_ccp_rmesh_times, exx_symmetry_realspace, out_ri_cv。

Exact Exchange (PW)#

exxace, exx_gamma_extrapolation, ecutexx, exx_thr_type, exx_ene_thr。

Molecular dynamics#

md_type, md_nstep, md_dt, md_thermostat, md_tfirst, md_tlast, md_prec_level, md_restart, md_restartfreq, md_dumpfreq, md_neighbor_skin, md_out_force, dump_force, dump_vel, dump_virial, md_seed, md_tfreq, md_tchain, md_pmode, ref_cell_factor, md_pcouple, md_pfirst, md_plast, md_pfreq, md_pchain, lj_rule, lj_eshift, lj_rcut, lj_epsilon, lj_sigma, pot_file, dp_rescaling, dp_fparam, dp_aparam, msst_direction, msst_vel, msst_vis, msst_tscale, msst_qmass, md_damp, md_csvr_tau, md_tolerance, md_nraise, cal_syns, dmax。

DFT+U correction#

dft_plus_u, dft_plus_dmft, orbital_corr, hubbard_u, yukawa_potential, yukawa_lambda, uramping, omc, onsite_radius。

Spin-Constrained DFT#

sc_mag_switch, decay_grad_switch, sc_thr, nsc, nsc_min, alpha_trial, sccut, sc_drop_thr, sc_scf_thr, sc_direction_only, sc_lambda_strategy, sc_scan_lambda_start, sc_scan_lambda_end, sc_scan_steps。

vdW correction#

vdw_method, vdw_d4_xc, vdw_d4_model, vdw_s6, vdw_s8, vdw_a1, vdw_a2, vdw_d, vdw_abc, vdw_c6_file, vdw_c6_unit, vdw_r0_file, vdw_r0_unit, vdw_cutoff_type, vdw_cutoff_radius, vdw_radius_unit, vdw_cutoff_width2, vdw_cutoff_width3, vdw_cutoff_period, vdw_cn_thr, vdw_cn_thr_unit。

Berry phase and wannier90 interface#

berry_phase, gdir, towannier90, nnkpfile, wannier_method, wannier_spin, out_wannier_mmn, out_wannier_amn, out_wannier_eig, out_wannier_unk, out_wannier_wvfn_formatted。

RT-TDDFT: Real-Time Time-Dependent Density Functional Theory#

estep_per_md, td_dt, td_edm, td_print_eij, td_propagator, td_vext, td_vext_dire, td_stype, td_ttype, td_tstart, td_tend, td_lcut1, td_lcut2, td_gauss_freq, td_gauss_phase, td_gauss_sigma, td_gauss_t0, td_gauss_amp, td_trape_freq, td_trape_phase, td_trape_t1, td_trape_t2, td_trape_t3, td_trape_amp, td_trigo_freq1, td_trigo_freq2, td_trigo_phase1, td_trigo_phase2, td_trigo_amp, td_heavi_t0, td_heavi_amp, td_supsine_amp, td_supsine_freq, td_supsine_phase, td_supsine_sigma, td_supsine_tstart, td_supsine_tend, init_vecpot_file, ocp, ocp_set, out_dipole, out_current, out_current_k, out_efield, out_vecpot。

Variables useful for debugging#

nurse, t_in_h, vl_in_h, vnl_in_h, vh_in_h, vion_in_h, test_force, test_stress, test_skip_ewald。

Electronic conductivities#

cal_cond, cond_che_thr, cond_dw, cond_wcut, cond_dt, cond_dtbatch, cond_smear, cond_fwhm, cond_nonlocal。

Implicit solvation model#

imp_sol, eb_k, tau, sigma_k, nc_k。

Quasiatomic Orbital (QO) analysis#

qo_switch, qo_basis, qo_strategy, qo_screening_coeff, qo_thr。

PEXSI#

pexsi_npole, pexsi_inertia, pexsi_nmax, pexsi_comm, pexsi_storage, pexsi_ordering, pexsi_row_ordering, pexsi_nproc, pexsi_symm, pexsi_trans, pexsi_method, pexsi_nproc_pole, pexsi_temp, pexsi_gap, pexsi_delta_e, pexsi_mu_lower, pexsi_mu_upper, pexsi_mu, pexsi_mu_thr, pexsi_mu_expand, pexsi_mu_guard, pexsi_elec_thr, pexsi_zero_thr。

Linear Response TDDFT#

xc_kernel, lr_init_xc_kernel, lr_solver, lr_thr, nocc, nvirt, lr_nstates, lr_unrestricted, abs_wavelen_range, out_wfc_lr, abs_gauge, abs_broadening, plot_istate, exciton_plot_type, exciton_plot_format, exciton_fixed_coordinate, exciton_slice_plane, exciton_slice_pos, exciton_slice_npoints, exciton_slice_range, ri_hartree_benchmark, aims_nbasis。

Bethe-Salpeter Equation#

bse_tda, bse_spin_types, bse_mem_save, bse_ri_hartree, bse_use_fine_kgrid, bse_q_approx_mode, bse_q_approx_threshold, out_bse_ab, bse_continue。

Reduced Density Matrix Functional Theory#

rdmft, rdmft_power_alpha。

Density functional perturbation theory#

dfpt_qmesh, dfpt_qfile, dfpt_compute_q0, dfpt_loto, dfpt_conv_thr, dfpt_max_iter, dfpt_mix_beta。

外部接口完整目录#

PyABACUS、DeePKS、DP-GEN、DeepH、DeePTB、Hefei-NAMD、Phonopy、Wannier90、ASE、PYATB、ShengBTE、CANDELA、TB2J，以及H/S矩阵格式迁移。开发、安装、调试与JSON输出也属于软件文档范围，但不等同于额外材料性质。

进一步查阅#

• ABACUS专题导航
• 官方文档
• 3.10.1版本源码和示例