[Code scan] Validate all TBPM config sections used by solvers

[njzjz]

This issue comes from a Codex global scan of deepmodeling/tbplas at commit 4d3652b.

Severity: Low

Config exposes DC_conductivity and quasi_eigenstates, and solver/analysis code reads both sections later. However, set_legal_params() and check_params() only validate generic, LDOS, dyn_pol, and dckb. Typos in the omitted sections can pass configuration checks and fail later as ignored settings or KeyError.

Code references:

tbplas/tbplas/tbpm/config.py

Lines 102 to 123 in 4d3652b

	'delta': 0.01,
	'recursion_depth': 2000}
	# DC conductivity
	self.DC_conductivity = {'energy_limits': (-0.5, 0.5)}
	# quasi-eigenstates
	self.quasi_eigenstates = {'energies': [-0.1, 0., 0.1]}
	# dynamical polarization
	self.dyn_pol = {'q_points': [[1., 0., 0.]],
	'coulomb_constant': 1.0,
	'background_dielectric_constant': 1.0}
	# dckb, Hall conductivity
	self.dckb = {'energies': [i * 0.01 - 0.2 for i in range(0, 41)],
	'n_kernel': 2048,
	'direction': 1,
	'ne_integral': 2048}
	# Set legal parameter names
	self._legal_params = dict()

tbplas/tbplas/tbpm/config.py

Lines 140 to 165 in 4d3652b

	self._legal_params = {
	'generic': set(self.generic.keys()),
	'LDOS': set(self.LDOS.keys()),
	'dyn_pol': set(self.dyn_pol.keys()),
	'dckb': set(self.dckb.keys())
	}
	def check_params(self) -> None:
	"""
	Check the sanity of parameters.
	:return: None
	:raises ValueError: if illegal parameters are detected.
	"""
	def _check(attr, attr_name):
	set_check = set(attr.keys())
	set_ref = self._legal_params[attr_name]
	set_diff = set_check.difference(set_ref)
	for key in set_diff:
	raise ValueError(f"Undefined parameter {key} in"
	f" config.{attr_name}")
	_check(self.generic, 'generic')
	_check(self.LDOS, 'LDOS')
	_check(self.dyn_pol, 'dyn_pol')
	_check(self.dckb, 'dckb')

tbplas/tbplas/tbpm/solver.py

Lines 392 to 412 in 4d3652b

	def calc_corr_dc_cond(self) -> Tuple[np.ndarray, np.ndarray]:
	"""
	Calculate correlation function of electronic (DC) conductivity.
	:return: (corr_dos, corr_dc)
	corr_dos: (nr_time_steps,) complex128 array
	dimensionless DOS correlation function
	corr_dc: (2, n_energies, nr_time_steps) complex128 array
	DC conductivity correlation function in e^2/h_bar^2 * (eV)^2 * nm^2
	"""
	# Get parameters
	tnr = self._config.generic['nr_time_steps']
	en_range = self._sample.energy_range
	energies_dos = np.array([0.5 * i * en_range / tnr - en_range / 2.
	for i in range(tnr * 2)])
	en_limit = self._config.DC_conductivity['energy_limits']
	qe_indices = np.where((energies_dos >= en_limit[0]) &
	(energies_dos <= en_limit[1]))[0]

tbplas/tbplas/tbpm/solver.py

Lines 497 to 523 in 4d3652b

	self._config.quasi_eigenstates['energies'],
	self.rank,
	self._config.generic['wfn_check_steps'],
	self._config.generic['wfn_check_thr']
	)
	states = self.all_average(states)
	if save_data:
	self._save_data(states, self._output['qe'])
	return states
	def calc_ldos_haydock(self) -> Tuple[np.ndarray, np.ndarray]:
	"""
	Calculate local density of states (LDOS) using Haydock recursion method.
	CAUTION: this method works for only one site. Although it can be adopted
	to deal with multiple sites, the time usage will be unaffordable.
	Use TBPM instead if you want to calculate LDOS for multiple sites.
	Ref: https://journals.jps.jp/doi/10.1143/JPSJ.80.054710
	:return: (energies, ldos)
	energies: (2*nr_time_steps+1,) float64 array
	energies in eV
	ldos: (2*nr_time_steps+1,) float64 array
	LDOS value to corresponding energies in 1/eV
	:raises RuntimeError: if more than 1 mpi process is used
	"""

Suggested fix: include every public config section in _legal_params and validate them in check_params().