目录
radial_grid_linear()
radial_grid_log()
radial_grid_exp_transformed()
trapezoid_weights()
radial_grid_mixed()
radial_hamiltonian_matrix()
solve_bound_states_fd()
radial_hamiltonian_matrix_linear_fd5()
solve_bound_states_fd5()
solve_bound_states_fd5_auxlinear()
solve_bound_states_transformed()
build_transformed_hamiltonian()
SCFConfig
SCFResult
run_lsda_x_only()
run_lsda_pz81()
run_lsda_vwn()
HFConfig
HFResult
run_hf_minimal()
HFSCFConfig
HFSCFResult
run_hf_scf_s()
HFSCFGeneralConfig
HFSCFGeneralResult
run_hf_scf()
v_hartree()
OrbitalSpec
default_occupations()
trapz()
normalize_radial_u()
slater_integral_radial()
slater_integral_k0()
SlaterIntegralCache
allowed_k_values()
coupling_factor_ak()
wigner_3j_squared()
exchange_operator_s()
exchange_operator_general()
exchange_operator_general_spin()
vx_dirac()
ex_dirac_density()
lda_c_pz81()
lda_c_vwn()
对 H 原子运行最小 HF 自洽：交换与 Hartree 相消，仅剩外势。
该实现用于快速验证 HF 思想与数值骨架。对多电子（如 C）不适用。
cfg (HFConfig)