castep_outputs.utilities.datatypes

castep_outputs.utilities.datatypes#

Types produced by castep_outputs.

Module Attributes

`ParserFunction`	Parser protocol
`AtomIndex`	CASTEP atom keys.
`ThreeVector`	Standard 3D vector.
`ComplexThreeVector`	Complex 3D vector.
`SixVector`	Voigt notation vector.
`ThreeByThreeMatrix`	Three by three matrix.
`AtomPropBlock`	Atom properties linking unique atom to a physical property.
`BondData`	Full bond information for all pairs.

Classes

`BandStructure`	Band structure table information.
`BondInfo`	Single-bond information from final bonding report.
`CellInfo`	Information from cell block data.
`CharTable`	Character table from group theory analysis of eigenvectors.
`ConstraintsReport`	Constraints block information.
`DelocActiveSpace`	Information about delocalised internal coordinates.
`DelocInternalsTable`	Table of delocalised internal coordinates.
`DipoleTable`	Molecular dipole status.
`ElasticProperties`	Elastic properties as measured from elastic calculation.
`FinalConfig`	Final configuration following optimisation.
`GeomTable`	Mid-run geom opt status table.
`GeomTableElem`	Element of mid-run geom opt status.
`HeaderAtomInfo`	Atom info from header.
`InitialSpin`	Initial spins as read from cell file.
`InternalConstraints`	Internal constraints information.
`KPoint`	Single \(k\)-point definition.
`KPointsList`	\(k\)-points list specification.
`KPointsSpec`	\(k\)-point grid specification.
`MDInfo`	Per-step MD information block.
`MemoryEst`	Memory estimate.
`MullikenInfo`	Mulliken population analysis report.
`Occupancies`	SCF Band occupancies report.
`PSPotDebugInfo`	Debugging information from pseudopotential information.
`PSPotElecStruct`	Reference electronic structure detail.
`PSPotEnergy`	PS pot energy minimisation summary.
`PSPotProj`	Pseudopotential projector information.
`PSPotReport`	PS pot report from table summary.
`PSPotStrInfo`	Information about pseudopotential string.
`PSPotTableInfo`	Information from the PS pot table summary.
`PhononSymmetryReport`	Symmetry analysis report for phonon calculations.
`QData`	Phonon Q-Point data.
`RamanReport`	Raman susceptibility report.
`SCFContrib`	Contributions making up total SCF state.
`SCFDebugInfo`	SCF full verbosity output summary.
`SCFReport`	Full SCF report summary.
`SCFSection`	SCF step component.
`StandardHeader`	Standard header from CASTEP outputs.
`SymmetryReport`	Symmetry block information.
`Symop`	Symmetry operation definition.
`TDDFTData`	Time-dependent DFT information.
`Thermodynamics`	Thermodynamic properties.
`WvfnLineMin`	Wavefunction minimisation report.

castep_outputs.utilities.datatypes.AtomIndex#: CASTEP atom keys.

castep_outputs.utilities.datatypes.AtomPropBlock#: Atom properties linking unique atom to a physical property.

class castep_outputs.utilities.datatypes.BandStructure[source]#

Bases: TypedDict

Band structure table information.

band: tuple[int, ...]#: Band number.

energy: tuple[float, ...]#: Energy in eV.

kpgrp: int#: \(k\)-point group.

kx: float#: \(k\)-point x coordinate.

ky: float#: \(k\)-point y coordinate.

kz: float#: \(k\)-point z coordinate.

spin: int#: Band spin.

castep_outputs.utilities.datatypes.BondData#: Full bond information for all pairs.

class castep_outputs.utilities.datatypes.BondInfo[source]#

Bases: TypedDict

Single-bond information from final bonding report.

length: float#: Length of bond in Ang.

population: float#: Electronic population of bond in fundamental charge.

spin: float | None#: Total spin in bond.

class castep_outputs.utilities.datatypes.CellInfo[source]#

Bases: TypedDict

Information from cell block data.

cell_angles: ThreeVector#: Cell lattice angles in Degrees.

density_amu: float#: Density of cell in atomic mass units / Ang^3.

density_g: float#: Density of cell in grams / Ang^3

lattice_parameters: ThreeVector#: Cell side lengths in Ang.

real_lattice: ThreeByThreeMatrix#: Lattice parameters as 3x3 matrix.

recip_lattice: ThreeByThreeMatrix#: Reciprocal space lattice as 3x3 matrix.

volume: float#: Total volume of cell in Ang^3

class castep_outputs.utilities.datatypes.CharTable[source]#

Bases: TypedDict

Character table from group theory analysis of eigenvectors.

chars: tuple[tuple[str, int], ...]#: List of symmetry operations for each point.

mul: int#: Multiplolarity.

name: str#: Point group name.

rep: str#: Irreducible representation.

castep_outputs.utilities.datatypes.ComplexThreeVector#: Complex 3D vector.

class castep_outputs.utilities.datatypes.ConstraintsReport[source]#

Bases: TypedDict

Constraints block information.

cell_constraints: tuple[int, int, int, int, int, int]#

Constraints on a,b,c,:math:alpha,:math:beta,:math:gamma.

0 implies fixed, matching indices are tied.

com_constrained: bool#: Whether centre of mass is constrained.

ionic_constraints: dict[castep_outputs.utilities.datatypes.AtomIndex, castep_outputs.utilities.datatypes.ThreeByThreeMatrix]#: Nonlinear constraints on ions.

number_of_cell_constraints: int#: Number of constraints on cell vectors.

number_of_ionic_constraints: int#: Number of constraints on ions.

class castep_outputs.utilities.datatypes.DelocActiveSpace[source]#

Bases: TypedDict

Information about delocalised internal coordinates.

active_space_size: int#: Size of the active space.

num_dof: int#: Number of degrees of freedom.

num_primitive_internals: int#: Number of primitive internal coordinates.

class castep_outputs.utilities.datatypes.DelocInternalsTable[source]#

Bases: TypedDict

Table of delocalised internal coordinates.

constraint_mapping: dict[int, int]#: Dictionary mapping constraint ID to primative.

num_angles: int#: Number of angular coordinates.

num_bonds: int#: Number of bond coordinates.

num_dihedrals: int#: Number of dihedral coordinates.

num_internals: int#: Total number of internal coordinates.

class castep_outputs.utilities.datatypes.DipoleTable[source]#

Bases: TypedDict

Molecular dipole status.

centre_electronic: ThreeVector#: Weighted average position of electronic charge in system in Ang.

centre_positive: ThreeVector#: Weighted average position of positive ionic charge in system in Ang.

dipole_direction: ThreeVector#: Direction vector of dipole.

dipole_magnitude: float#: Magnitude of dipole moment in Debye.

total_ionic: float#: Total charge in system in fundamental charge.

total_valence: float#: Total valence charge in system in fundamental charge.

class castep_outputs.utilities.datatypes.ElasticProperties[source]#

Bases: TypedDict

Elastic properties as measured from elastic calculation.

bulk_modulus: ThreeVector#: Bulk Modulus in GPa.

longitudinal_waves: float#: Average longitudinal speed of sound in Ang/ps.

poisson_ratios: SixVector#: Poisson Ratios.

shear_modulus: ThreeVector#: Shear Modulus in GPa.

speed_of_sound: ThreeByThreeMatrix#: Speed of sound in Ang/ps.

transverse_waves: float#: Average transverse speed of sound in Ang/ps.

young_s_modulus: ThreeVector#: Young’s Modulus in GPa.

class castep_outputs.utilities.datatypes.FinalConfig[source]#

Bases: TypedDict

Final configuration following optimisation.

atoms: AtomPropBlock#: Positions of atoms in cell in Ang.

cell: CellInfo#: Cell info block denoting final state.

final_bulk_modulus: float#: Estimated bulk modulus in GPa.

final_enthalpy: float#: Estimated enthalpy in eV.

class castep_outputs.utilities.datatypes.GeomTable[source]#

Bases: TypedDict

Mid-run geom opt status table.

de_ion: GeomTableElem#: Energy/ion in eV.

dr_max: GeomTableElem#: Maximum ion step between optimisation steps in Ang.

f_max: GeomTableElem#: Maximum force in system in eV/Ang.

smax: GeomTableElem#: Strain on system in GPa.

class castep_outputs.utilities.datatypes.GeomTableElem[source]#

Bases: TypedDict

Element of mid-run geom opt status.

converged: bool#: Whether component has converted.

tolerance: float#: Current tolerance limit.

value: float#: Current measured value.

class castep_outputs.utilities.datatypes.HeaderAtomInfo[source]#

Bases: TypedDict

Atom info from header.

index: tuple[int, ...]#: Atom indices.

mass: tuple[float, ...]#: Atom masses.

spec: list[str]#: Atom species.

u: tuple[float, ...]#: Positions in u.

v: tuple[float, ...]#: Positions in v.

w: tuple[float, ...]#: Positions in w.

class castep_outputs.utilities.datatypes.InitialSpin[source]#

Bases: TypedDict

Initial spins as read from cell file.

fix: bool#: Whether spin can vary.

magmom: float#: Magnetic moment in Bohr magnetons.

spin: float#: Spin as spin quantum number.

class castep_outputs.utilities.datatypes.InternalConstraints[source]#

Bases: TypedDict

Internal constraints information.

constraints: dict[int, castep_outputs.utilities.datatypes.ThreeVector]#: Dictionary mapping constraint index to constraints.

current: float#: Current value of constraint.

satisfied: bool#: Whether the constraint is satisfied.

target: float | None#: Required constraint value; None if satisfied.

type: Literal['Bond', 'Angle', 'Torsion']#: Constraint type.

class castep_outputs.utilities.datatypes.KPoint[source]#

Bases: TypedDict

Single \(k\)-point definition.

qpt: ThreeVector#: \(k\)-point position.

weight: float#: \(k\)-point weighting.

class castep_outputs.utilities.datatypes.KPointsList[source]#

Bases: TypedDict

\(k\)-points list specification.

num_kpoints: int#: Number of \(k\)-points.

points: list[KPoint]#: List of \(k\)-points.

class castep_outputs.utilities.datatypes.KPointsSpec[source]#

Bases: TypedDict

\(k\)-point grid specification.

kpoint_mp_grid: tuple[int, int, int]#: Monkhurst-Pack Grid.

kpoint_mp_offset: ThreeVector#: Monkhurst-Pack offset in 1/Ang.

num_kpoints: int#: Number of \(k\)-points.

class castep_outputs.utilities.datatypes.MDInfo[source]#

Bases: TypedDict

Per-step MD information block.

hamilt_energy: float#: Hamiltonian energy in eV.

kinetic_energy: float#

Kinetic energy in eV.

\(\mathcal{K} = \sum\limits^{N}\frac{1}{2}mv^{2}\)

potential_energy: float#: Potential energy in eV.

temperature: float#

Kinetic temperature in eV.

\(T = k_{B} \frac{\left<2\mathcal{K}\right>}{3N}\)

time: float#: Current MD time passed in s.

total_energy: float#: Sum of KE and PE.

class castep_outputs.utilities.datatypes.MemoryEst[source]#

Bases: TypedDict

Memory estimate.

disk: float#: Estimated disk usage in MiB.

memory: float#: Estimated RAM usage in MiB.

class castep_outputs.utilities.datatypes.MullikenInfo[source]#

Bases: TypedDict

Mulliken population analysis report.

Notes

In case of spin_sep == True, the properties: total, s, p, d and f also have spin-separated components (up and down) e.g. up_total, down_s.

charge: float#: Total charge in fundamental charge.

spin: float#: Total spin.

spin_sep: bool#: Whether orbitals are split by spins.

total: float#: Number of electrons in all orbitals.

class castep_outputs.utilities.datatypes.Occupancies[source]#

Bases: TypedDict

SCF Band occupancies report.

band: int#: Band index.

eigenvalue: float#: Total eigenvalue.

occupancy: float#: Calculated occupancy.

class castep_outputs.utilities.datatypes.PSPotDebugInfo[source]#

Bases: TypedDict

Debugging information from pseudopotential information.

eigenvalue: float#: Eigenvalue of nl

nl: int#: Nonlocal orbital number.

type: Literal['AE', 'PS']#: Type of ?

class castep_outputs.utilities.datatypes.PSPotElecStruct[source]#

Bases: TypedDict

Reference electronic structure detail.

energy: float#: Energy of orbital.

occupation: float#: Electronic occupancy of shell.

orb: str#: Orbital e.g. 6d3/2.

class castep_outputs.utilities.datatypes.PSPotEnergy[source]#

Bases: TypedDict

PS pot energy minimisation summary.

charge_spilling: tuple[float, ...]#: Spin spilling from pure state.

pseudo_atomic_energy: float#: Electronic energy of atom.

class castep_outputs.utilities.datatypes.PSPotProj[source]#

Bases: TypedDict

Pseudopotential projector information.

orbital: int#: Electronic orbital.

shell: Literal['s', 'p', 'd', 'f']#: Electronic shell state.

type: Literal['U', 'UU', 'N', 'L', 'G', 'H', 'P', 'LG', 'LL', 'GG', 'LGG', None]#

Pseudopotential projector handling. Type can be:

U - a single ultrasoft projector.
UU - Two ultrasoft projectors.
N - a single norm-conserving projector.
L - use this projector as the local component.
G - an ultrasoft GIPAW Gamma projector.
H - an norm-conserving GIPAW Gamma projector.
P - Dummy: do not make a projector.
LG - Make Gammas for local channel (not done by default).

An unlabelled projector will be None

class castep_outputs.utilities.datatypes.PSPotReport[source]#

Bases: TypedDict

PS pot report from table summary.

augmentation_charge_rinner: tuple[float, ...]#: Argumentation charge nodification.

detail: PSPotStrInfo#: Full breakdown of PSPot string.

element: str#: Chemical element being calculated.

ionic_charge: float#: Core charge of ion.

level_of_theory: Literal['LDA']#: Level of DFT theory used.

partial_core_correction: tuple[float, ...]#: Correction to partial core charge.

pseudopotential_definition: PSPotTableInfo#: Pseudopotential breakdown of projectors.

reference_electronic_structure: list[PSPotElecStruct]#: Outer electronic orbital set.

solver: Literal['Koelling-Harmon', 'Schroedinger', 'ZORA', 'Dirac (FR)', 'Unknown']#: Pseudopotential calculator.

class castep_outputs.utilities.datatypes.PSPotStrInfo[source]#

Bases: TypedDict

Information about pseudopotential string.

Notes

Further info on PSPot strings:

beta_radius: float#: Pseudisation radius for augmentation functions (\(\beta\)) in Bohr.

coarse: float#: Estimated cut-off energy for coarse precision in Ha.

core_radius: float#: Pseudisation radius for pseudo-core charge in Bohr.

fine: float#: Estimated cut-off energy for fine precision in Ha.

local_channel: int#: 0, 1, 2 for s, p, d respectively.

medium: float#: Estimated cut-off energy for medium precision in Ha.

opt: list[str]#: Extra options.

print: bool#: Print detailed debug information of PSpot.

proj: str#: Projection

projectors: tuple[PSPotProj, ...]#: All pseudopotential projectors.

r_inner: float#: Pseudisation radius for augmentation functions in Bohr.

string: str#: Total PSPot string.

class castep_outputs.utilities.datatypes.PSPotTableInfo[source]#

Bases: TypedDict

Information from the PS pot table summary.

beta: float | str#: The projector name.

e: float#: Energy of corresponding orbital.

j: int#: Spin quantum number.

l: int#: Angular momentum quantum number.

norm: Literal[0, 1]#: 1=Norm-conserving, 0=Ultrasoft

rc: float#: Orbital cutoff.

scheme: Literal['2b', 'es', 'ev', 'fh', 'pn', 'pv', 'qb', 'qc', 'tm']#

Pseudisation scheme.

qc - qc tuned.
tm - Troullier-Martins pseudosation scheme.
pn - Polynomial fit.
pb - Bessel fit.
es - “extra soft” scheme.
esr=val - Extra-soft with explicit specification of r_c.
nonlcc - Do not generate of unscreen with a pseudo-core charge.
schro - Use non-relativistic schroedinger equation for AE calculation (default is scalar relativistic eqn).
aug - Explicitly turn on augmentation charges.
scpsp - Generate a self-consistent pseudopotential.

castep_outputs.utilities.datatypes.ParserFunction#: Parser protocol

class castep_outputs.utilities.datatypes.PhononSymmetryReport[source]#

Bases: TypedDict

Symmetry analysis report for phonon calculations.

mat: tuple[tuple[int | float, ...], ...]#: Matrix of symmetry operations.

title: str#: Class/type of analysis.

class castep_outputs.utilities.datatypes.QData[source]#

Bases: TypedDict

Phonon Q-Point data.

char_table: CharTable#: Group theory analysis at Q-point.

frequency: tuple[float, ...]#: Frequencies

ir_active: tuple[Literal['Y', 'N'], ...]#: IR Active.

ir_intensity: tuple[float, ...]#: IR Intensities.

irrep: tuple[str, ...]#: Irreducible representation.

n: tuple[int, ...]#: IDs

qpt: ThreeVector#: Q-Point in 1/Ang.

raman_active: tuple[Literal['Y', 'N'], ...]#: Raman active.

raman_intensity: tuple[float, ...]#: Raman intensities.

class castep_outputs.utilities.datatypes.RamanReport[source]#

Bases: TypedDict

Raman susceptibility report.

depolarisation: float | None#: Depolarisation ratio in 0.5 A/amu.

ii: float#: \(\sum\limits_{i} \sigma{}_{ii}^{2} -\) \(\sum\limits_{i,j} \sigma{}_{ij}\sigma{}_{ji}\)

tensor: ThreeByThreeMatrix#: Raman susceptibility.

trace: float#: Trace of susceptibility.

class castep_outputs.utilities.datatypes.SCFContrib[source]#

Bases: TypedDict

Contributions making up total SCF state.

apolar_correction: float#: Correction for apolarity.

electronic_entropy_term_ts: float#: Correction for electronic entropy (TS).

ewald_energy_const: float#: Ewald contribution.

exchange_correlation_energy: float#: XC energy.

fermi_energy: float#: Fermi energy.

hartree_energy: float#: Hartree energy.

hubbard_u_correction: float#: Hubbard U component.

kinetic_energy: float#: Kinetic contribution.

local_pseudopotential_energy: float#: PSPot contribution.

non_coulombic_energy_const: float#: Non coulombic energy constraint.

non_local_energy: float#: NLXC contribution.

potential_energy_total: float#: Potential energy total.

total_free_energy_e_ts: float#: Free energy.

xc_correction: float#: Correction to XC energy.

class castep_outputs.utilities.datatypes.SCFDebugInfo[source]#

Bases: TypedDict

SCF full verbosity output summary.

contributions: SCFContrib#: Contributions making up total state.

eigenvalue: list[SCFSection]#: SCF iterative solution.

kinetic_eigenvalue: list[float]#: Eigenvalue with kinetic contribution.

no_bands: int#: Number of bands in calculation.

class castep_outputs.utilities.datatypes.SCFReport[source]#

Bases: TypedDict

Full SCF report summary.

constraint_energy: float#: Energy in constraint (if constrained).

debug_info: SCFDebugInfo#: SCF Debug information at high verbosity.

density_residual: float | None#: Density mixing residual.

dipole_corr_energy: float#: Total energy difference due to dipole correction.

eigenvalue: list[SCFSection]#: Eigenvalue breakdown of minimisation.

energy: float#: System energy in eV.

energy_gain: float#: Energy difference in step.

fermi_energy: float#: Calculated Fermi energy.

kinetic_eigenvalue: float#: Kinetic eigenvalue at each band.

no_bands: int#: Number of bands to minimise.

time: float#: Wall time since start.

class castep_outputs.utilities.datatypes.SCFSection[source]#

Bases: TypedDict

SCF step component.

change: float#: Difference between initial and final in eV.

final: float#: Final energy in eV.

initial: float#: Initial energy in eV.

castep_outputs.utilities.datatypes.SixVector#: Voigt notation vector.

class castep_outputs.utilities.datatypes.StandardHeader[source]#

Bases: TypedDict

Standard header from CASTEP outputs.

Includes:

phonon
phonon_dos
efield
tddft
bands

coords: HeaderAtomInfo | dict[AtomIndex, ThreeVector]#: Atomic info.

unit_cell: ThreeByThreeMatrix#: System box.

class castep_outputs.utilities.datatypes.SymmetryReport[source]#

Bases: TypedDict

Symmetry block information.

maximum_deviation_from_symmetry: str#: Largest deviation from ideal symmetry in Ang.

n_primitives: int#: Number of primitive cells in system.

number_of_symmetry_operations: int#: Number of symmetry operations.

point_group_of_crystal: str#: Space group.

space_group_of_crystal: str#: Point group.

symop: list[Symop]#: List of all symmetry operations.

class castep_outputs.utilities.datatypes.Symop[source]#

Bases: TypedDict

Symmetry operation definition.

displacement: ThreeVector#: Displacement vector for symop.

rotation: ThreeByThreeMatrix#: Rotational transformation for symop.

symmetry_related: list[AtomIndex]#: List of atoms which are identical under symmetry.

class castep_outputs.utilities.datatypes.TDDFTData[source]#

Bases: TypedDict

Time-dependent DFT information.

energy: float#: State energy in eV.

error: float#: Estimated error.

type: str#

Spurious, Single, Doublet, etc.

Type:: Whether state is

class castep_outputs.utilities.datatypes.Thermodynamics[source]#

Bases: TypedDict

Thermodynamic properties.

Notes

See https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/thcastepthermo.htm for more info.

cv: tuple[float, ...]#: Heat capacity in J/mol/K.

e: tuple[float, ...]#: Temperature dependence of energy in eV.

f: tuple[float, ...]#: Free energy in eV.

s: tuple[float, ...]#: Entropy in J/mol/K.

t: tuple[float, ...]#: Temperature in K.

zero_point_energy: float#: Zero-point energy in eV.

castep_outputs.utilities.datatypes.ThreeByThreeMatrix#: Three by three matrix.

castep_outputs.utilities.datatypes.ThreeVector#: Standard 3D vector.

class castep_outputs.utilities.datatypes.WvfnLineMin[source]#

Bases: TypedDict

Wavefunction minimisation report.

gain: tuple[float, ...]#: Energy change in eV.

init_de_dstep: float#: Estimated gradient.

init_energy: float#: Energy before minimisation.

steps: tuple[float, ...]#: Steps in units.

castep_outputs.utilities.datatypes

Contents

castep_outputs.utilities.datatypes#