oqp.utils.input_checker
=======================

.. py:module:: oqp.utils.input_checker

.. autoapi-nested-parse::

   .. code-block:: text

      OpenQP input checker with actionable diagnostics.



Attributes
----------

.. autoapisummary::

   oqp.utils.input_checker.SUPPORTED_RUNTYPES
   oqp.utils.input_checker.NOT_AVAILABLE_RUNTYPES
   oqp.utils.input_checker.ALL_RUNTYPES
   oqp.utils.input_checker.METHODS
   oqp.utils.input_checker.SCF_TYPES
   oqp.utils.input_checker.TDHF_TYPES
   oqp.utils.input_checker.MP2_VARIANTS
   oqp.utils.input_checker.DFTB_BACKENDS
   oqp.utils.input_checker.DFTB_TYPES
   oqp.utils.input_checker.DFTB_SCC_MIXERS
   oqp.utils.input_checker.DFTB_MODELS
   oqp.utils.input_checker.DFTB_MODEL_DEFAULT_MRSF
   oqp.utils.input_checker.DFTB_MODEL_DEFAULT_OPEN_SHELL
   oqp.utils.input_checker.DFTB_MODEL_LOCKED_KEYS
   oqp.utils.input_checker.DFTB_NATIVE_ONLY_KEYS
   oqp.utils.input_checker.GUESS_TYPES
   oqp.utils.input_checker.SCF_CONVERGERS
   oqp.utils.input_checker.OPTIONAL_SCF_CONVERGERS
   oqp.utils.input_checker.DIIS_TYPES
   oqp.utils.input_checker.PCM_BACKENDS
   oqp.utils.input_checker.PCM_MODES
   oqp.utils.input_checker.PCM_MODELS
   oqp.utils.input_checker.PCM_BACKEND_MODELS
   oqp.utils.input_checker.OPT_LIBS
   oqp.utils.input_checker.SCIPY_OPTIMIZERS
   oqp.utils.input_checker.MECI_SEARCH
   oqp.utils.input_checker.SCF_PROPS
   oqp.utils.input_checker.NMR_GAUGES
   oqp.utils.input_checker.INIT_SCF_TYPES
   oqp.utils.input_checker.WIKI_HELP


Classes
-------

.. autoapisummary::

   oqp.utils.input_checker.Diagnostic
   oqp.utils.input_checker.CheckReport


Functions
---------

.. autoapisummary::

   oqp.utils.input_checker.apply_dftb_model_default
   oqp.utils.input_checker.analytic_hessian_capability
   oqp.utils.input_checker.check_input_values


Module Contents
---------------

.. py:data:: SUPPORTED_RUNTYPES

.. py:data:: NOT_AVAILABLE_RUNTYPES

.. py:data:: ALL_RUNTYPES

.. py:data:: METHODS

.. py:data:: SCF_TYPES

.. py:data:: TDHF_TYPES

.. py:data:: MP2_VARIANTS

.. py:data:: DFTB_BACKENDS

.. py:data:: DFTB_TYPES

.. py:data:: DFTB_SCC_MIXERS

.. py:data:: DFTB_MODELS

.. py:data:: DFTB_MODEL_DEFAULT_MRSF
   :value: 'dtcam-tb'


.. py:data:: DFTB_MODEL_DEFAULT_OPEN_SHELL
   :value: 'dftb+'


.. py:data:: DFTB_MODEL_LOCKED_KEYS
   :value: ('omega', 'cam_alpha', 'cam_beta', 'lc_gamma', 'lc_ground_state', 'w_scale', 'response_w_scale',...


.. py:data:: DFTB_NATIVE_ONLY_KEYS
   :value: ('c_mrsf', 'c_mrsf_oo', 'response_global_hybrid', 'onsite_exchange_scale', 'w_scale',...


.. py:data:: GUESS_TYPES

.. py:data:: SCF_CONVERGERS

.. py:data:: OPTIONAL_SCF_CONVERGERS

.. py:data:: DIIS_TYPES

.. py:data:: PCM_BACKENDS

.. py:data:: PCM_MODES

.. py:data:: PCM_MODELS

.. py:data:: PCM_BACKEND_MODELS

.. py:data:: OPT_LIBS

.. py:data:: SCIPY_OPTIMIZERS

.. py:data:: MECI_SEARCH

.. py:data:: SCF_PROPS

.. py:data:: NMR_GAUGES

.. py:data:: INIT_SCF_TYPES

.. py:data:: WIKI_HELP

.. py:class:: Diagnostic

   .. py:attribute:: severity
      :type:  str


   .. py:attribute:: path
      :type:  str


   .. py:attribute:: message
      :type:  str


   .. py:attribute:: value
      :type:  Any
      :value: None



   .. py:attribute:: expected
      :type:  str | None
      :value: None



   .. py:attribute:: action
      :type:  str | None
      :value: None



   .. py:attribute:: wiki
      :type:  str | None
      :value: None



   .. py:method:: to_text(index: int) -> str


.. py:class:: CheckReport

   .. py:attribute:: diagnostics
      :type:  list[Diagnostic]
      :value: []



   .. py:property:: ok
      :type: bool



   .. py:property:: errors
      :type: list[Diagnostic]



   .. py:property:: warnings
      :type: list[Diagnostic]



   .. py:method:: add(severity: str, path: str, message: str, *, value: Any = None, expected: str | None = None, action: str | None = None, wiki: str | None = None) -> None


   .. py:method:: to_text() -> str


.. py:function:: apply_dftb_model_default(config: dict[str, Any]) -> str

   .. code-block:: text

      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.


.. py:function:: analytic_hessian_capability(config: dict[str, Any]) -> tuple[str, str]

   .. code-block:: text

      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.


.. py:function:: check_input_values(config: dict[str, Any], *, raise_error: bool = True, emit: bool = True, input_dir: str | None = None) -> CheckReport

   .. code-block:: text

      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.