FAIRmat-NFDI / nomad-simulations / 21583491456

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add multireference quantum chemistry (#307)

* add ActiveSpace and MultireferenceModelMethod

* add an experimental section proxy to active MOs

* improve docstrings

* add a minimal test for MultireferenceModelMethod

* a minimal flexible design with BaseMultireferenceMethod

* convert method_family to type

* generalize MultireferencePT

* add MRMP2 to MultireferencePT

* add MO cube utility

* add MO trexio utility

* Update src/nomad_simulations/schema_packages/model_method.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/utils/mo_cube.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* improve active orbital implementation, add tests

* add a simple test for Multireference methods

* disable MOs

* disable basis set ref for MOs

* rm mo utils from this PR

* MolecularOrbitals.basis_set_ref is back

* rm active_orbitals

* remove active space test

* include RAS, and numerical knobs

* add numerical knobs

* elaborate docstrings

* add a check for RAS

* elaborate logger error

* positive_int

* Update src/nomad_simulations/schema_packages/model_method.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update tests/test_model_method.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/numerical_settings.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update src/nomad_simulations/schema_packages/numerical_settings.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update tests/test_model_method.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Schönheitsreparaturen

* Minimalisierung

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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

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