Particle States

Purpose: Complete particle state hierarchy: ParticleState base class, AtomsState with detailed atomic properties, and CGBeadState

In scope:

• ParticleState: base class for all particle information
• AtomsState: atomic particle states with chemical symbols
• CGBeadState: coarse-grained bead states
• AtomicOrbitals: quantum numbers (n, l, ml, j, mj, ms) within AtomsState
• Orbital degeneracy and occupation
• CoreHole: excited electron states for spectroscopy
• HubbardInteractions: U matrix, U_effective, J_Hunds for correlated systems
• Slater integrals for many-body interactions
• Particle indices, velocities, forces
• Chemical symbols and particle organization

Relationship map

Hold "Alt" / "Option" to enable pan & zoom

classDiagram
    class AtomicOrbitals
    class AtomsState
    class CGBeadState
    class CoreHole
    class ElectronicState
    class HubbardInteractions
    class ParticleState
    ParticleState <|-- AtomsState
    ParticleState <|-- CGBeadState
    AtomsState --> ElectronicState : electronic_state
    HubbardInteractions --> ElectronicState : orbitals_ref

Legend

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

Owner --> SubSection containment/subsection

Key sections

Section	Description	MetaInfo
ParticleState	Generic base section representing the state of a particle in a simulation.	Open in MetaInfo browser
AtomsState	A base section to define each atom state information.	Open in MetaInfo browser
CGBeadState	A section to define coarse-grained bead state information.	Open in MetaInfo browser
AtomicOrbitals	Expanded atomic orbital (AO) layer associated with a specific AtomCenteredBasisSet.	Open in MetaInfo browser
CoreHole	A section used to define the core-hole state of an atom by extending the ElectronicState section with core-hole specific properties like excited electron count and DSCF state.	Open in MetaInfo browser
HubbardInteractions	A base section to define the Hubbard interactions of the system.	Open in MetaInfo browser

Quantities by section

ParticleState

Quantity	Type	Description
label	m_str(str)	User- or program-package-defined identifier for this particle.

AtomsState

Quantity	Type	Description
chemical_symbol	Enum	Symbol of the element, e.g. 'H', 'Pb'. This quantity is equivalent to atomic_numbers.
atomic_number	m_int32(int32)	Atomic number Z. This quantity is equivalent to chemical_symbol.
charge	m_int32(int32)	Charge of the atom. Charge of the atom. It is defined as the number of extra electrons or holes in the atom. If the atom is neutral, charge = 0 and the summation of all (if available) theElectronicState.occupation coincides with the atomic_number. Otherwise, charge can be any positive integer (+1, +2...) for cations or any negative integer (-1, -2...) for anions. Note: for CoreHole systems we do not consider the charge of the atom even if we do not store the final ElectronicState where the electron was excited to.
spin	m_int32(int32)	Total spin quantum number, S.
label	m_str(str)	User- or program-package-defined identifier for this atomic site. e.g. 'H1', 'H1a', 'C_eq'. It doesn't replace chemical_symbol, but merely gives users a more specialized token for the unique site name.
pseudopotential		Reference to the pseudopotential used for this atomic species in plane-wave DFT Reference to the pseudopotential used for this atomic species in plane-wave DFT calculations. The referenced Pseudopotential section is defined in numerical_settings and contains metadata such as pseudopotential type (PAW, ultrasoft, norm-conserving), cutoff energy, and XC functional used to generate the pseudopotential.

CGBeadState

Quantity	Type	Description
bead_symbol	m_str(str)	Symbol(s) describing the (base) CG particle type. Equivalent to chemical_symbol for atomic elements.
label	m_str(str)	User- or program-package-defined identifier for this bead site. User- or program-package-defined identifier for this bead site. This could be used to store primary FF labels in cases where only a secondary specification is required. Otherwise, alt_labels are used to document more complex bead identifiers, e.g., bead interactions based on connectivity.
alt_labels	m_str(str) (shape: ['*'])	A list of bead labels for multifaceted bead characterization.
mass	m_float64(float64)	Total mass of the particle.
charge	m_float64(float64)	Total charge of the particle.

AtomicOrbitals

Quantity	Type	Description
type	Enum	Angular representation of this atomic orbital.
n_atomic_orbitals	m_int32(int32)	Total number of AOs (contracted).
shell_index	m_int32(int32) (shape: ['n_atomic_orbitals'])	For each AO: index of AtomCenteredFunction (the 'shell') it belongs to.
normalization	m_float64(float64) (shape: ['n_atomic_orbitals'])	Unitless normalization factor for each atomic orbital after shell expansion. Unitless normalization factor for each atomic orbital after shell expansion. It may include additional scaling applied during AO orthogonalization or transformation steps reported by the code. Distinct from shell_normalization, which normalizes contracted functions before expansion into individual AOs.

CoreHole

Quantity	Type	Description
n_excited_electrons	m_float_bounded(float)	The electron charge excited for modelling purposes. This is a number between 0 and 1 (Janak state). If dscf_state is set to 'initial', then this quantity is set to None (but assumed as excited state).
dscf_state	Enum	Tag used to identify the role in the workflow of the same name. Allowed values are 'initial' (not to be confused with the initial-state approximation) and 'final'. If 'initial' is used, then n_excited_electrons is set to 0 and the degeneracy is set to 1.

HubbardInteractions

Quantity	Type	Description
n_orbitals	m_int32(int32)	Number of orbitals used to define the Hubbard interactions.
u_matrix	m_float64(float64) (shape: ['n_orbitals', 'n_orbitals'])	Value of the local Hubbard interaction matrix. The order of the rows and columns coincide with the elements in orbitals_ref.
u_interaction	m_float_bounded(float)	Value of the (intra-orbital) Hubbard interaction
j_hunds_coupling	m_float64(float64)	Value of the (interorbital) Hund's coupling.
u_interorbital_interaction	m_float64(float64)	Value of the (interorbital) Coulomb interaction. In rotational invariant systems, u_interorbital_interaction = u_interaction - 2 * j_hunds_coupling.
j_local_exchange_interaction	m_float64(float64)	Value of the exchange interaction. In rotational invariant systems, j_local_exchange_interaction = j_hunds_coupling.
u_effective	m_float64(float64)	Value of the effective U parameter (u_interaction - j_local_exchange_interaction).
slater_integrals	m_float64(float64) (shape: [3])	Value of the Slater integrals [F0, F2, F4] in spherical harmonics used to derive Value of the Slater integrals [F0, F2, F4] in spherical harmonics used to derive the local Hubbard interactions: u_interaction = ((2.0 / 7.0) ** 2) * (F0 + 5.0 * F2 + 9.0 * F4) / (4.0np.pi) u_interorbital_interaction = ((2.0 / 7.0) ** 2) * (F0 - 5.0 * F2 + 3.0 * 0.5 * F4) / (4.0np.pi) j_hunds_coupling = ((2.0 / 7.0) ** 2) * (5.0 * F2 + 15.0 * 0.25 * F4) / (4.0*np.pi) See e.g., Elbio Dagotto, Nanoscale Phase Separation and Colossal Magnetoresistance, Chapter 4, Springer Berlin (2003).
double_counting_correction	m_str(str)	Name of the double counting correction algorithm applied.