Model Method¶

Purpose: Base method hierarchy up to ModelMethodElectronic

In scope:

Top-level inheritance chain: BaseModelMethod → ModelMethod → ModelMethodElectronic
Entry point for all electronic-method subclasses

Relationship map¶

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classDiagram
    class BaseModelMethod
    class ModelMethod
    class ModelMethodElectronic
    BaseModelMethod <|-- ModelMethod
    ModelMethod <|-- ModelMethodElectronic

Legend

Parent <|-- Child inheritance (Child extends Parent)

Key sections¶

Section	Description	MetaInfo
`BaseModelMethod`	A base section used to define the abstract class of a Hamiltonian section.	Open in MetaInfo browser
`ModelMethod`	A base section containing the mathematical model parameters.	Open in MetaInfo browser
`ModelMethodElectronic`	A base section used to define the parameters of a model Hamiltonian used in electronic structure calculations (TB, DFT, GW, BSE, DMFT, etc).	Open in MetaInfo browser

Quantities by section¶

`BaseModelMethod`¶

Quantity	Type	Description
`name`	m_str(str)	Name of the mathematical model. This is typically used to identify the model Hamiltonian used in the simulation. Typical standard names: 'DFT', 'TB', 'GW', 'BSE', 'DMFT', 'NMR', 'kMC'.
`type`	m_str(str)	Identifier used to further specify the kind or sub-type of model Hamiltonian. Example: a TB model can be 'Wannier', 'DFTB', 'xTB' or 'Slater-Koster'. This quantity should be rewritten to a MEnum when inheriting from this class.
`external_reference`	URL	External reference to the model e.g. DOI, URL.

`ModelMethod`¶

This section has no direct quantities.

`ModelMethodElectronic`¶

Quantity	Type	Description
`is_spin_polarized`	m_bool(bool)	If the simulation is done considering the spin degrees of freedom (then there are two spin channels, 'down' and 'up') or not.
`determinant`	Enum	The spin-coupling form of the determinant used for the The spin-coupling form of the determinant used for the self-consistent field (SCF) calculation. - restricted (RHF/RKS): α and β electrons share the same spatial orbitals - unrestricted (UHF/UKS): α and β orbitals are optimized independently - restricted-open-shell (ROHF/ROKS): closed-shell core with spin-unpaired electrons sharing spatial orbitals in the open-shell manifold