oqp.utils.input_checker
OpenQP input checker with actionable diagnostics.
Attributes
Classes
Functions
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Module Contents
- SUPPORTED_RUNTYPES
- NOT_AVAILABLE_RUNTYPES
- ALL_RUNTYPES
- METHODS
- SCF_TYPES
- TDHF_TYPES
- MP2_VARIANTS
- DFTB_BACKENDS
- DFTB_TYPES
- DFTB_SCC_MIXERS
- DFTB_MODELS
- DFTB_MODEL_DEFAULT_MRSF = 'dtcam-tb'
- DFTB_MODEL_DEFAULT_OPEN_SHELL = 'dftb+'
- DFTB_MODEL_LOCKED_KEYS = ('omega', 'cam_alpha', 'cam_beta', 'lc_gamma', 'lc_ground_state', 'w_scale', 'response_w_scale',...
- DFTB_NATIVE_ONLY_KEYS = ('c_mrsf', 'c_mrsf_oo', 'response_global_hybrid', 'onsite_exchange_scale', 'w_scale',...
- GUESS_TYPES
- SCF_CONVERGERS
- OPTIONAL_SCF_CONVERGERS
- DIIS_TYPES
- PCM_BACKENDS
- PCM_MODES
- PCM_MODELS
- PCM_BACKEND_MODELS
- OPT_LIBS
- SCIPY_OPTIMIZERS
- MECI_SEARCH
- SCF_PROPS
- NMR_GAUGES
- INIT_SCF_TYPES
- WIKI_HELP
- class Diagnostic
- severity: str
- path: str
- message: str
- value: Any = None
- expected: str | None = None
- action: str | None = None
- wiki: str | None = None
- to_text(index: int) str
- class CheckReport
- diagnostics: list[Diagnostic] = []
- property ok: bool
- property errors: list[Diagnostic]
- property warnings: list[Diagnostic]
- add(severity: str, path: str, message: str, *, value: Any = None, expected: str | None = None, action: str | None = None, wiki: str | None = None) None
- to_text() str
- apply_dftb_model_default(config: dict[str, Any]) str
Materialize the production default [dftb] model preset. MRSF-TDDFTB defaults to the published DTCAM-TB operator; the other open-shell SCC routes (SF-TDDFTB, open-shell ground) default to the DFTB+ compatibility protocol. Closed-shell routes (singlet ground, TD-DFTB) and DFTB0 stay preset-free because the restricted reference has no long-range exchange yet. ``model=none`` keeps the explicit-keys route, and any tuned preset-locked key implies manual operator control (legacy inputs keep meaning what they said). Returns the effective model string.
- analytic_hessian_capability(config: dict[str, Any]) tuple[str, str]
Return analytic-Hessian capability status and a precise reason. This checker is intentionally conservative: enabling a dispatch scaffold must not imply broad scientific support. Unsupported analytic Hessians fail at input-check time instead of silently falling back to numerical Hessians.
- check_input_values(config: dict[str, Any], *, raise_error: bool = True, emit: bool = True, input_dir: str | None = None) CheckReport
Validate an already parsed OpenQP config and return a diagnostic report. ``input_dir`` is the directory of the input file, used to resolve paths (e.g. the NEB product endpoint) that are stored relative to the input file rather than the current working directory.