vibeqc.SymmetrisedOrbitIntegralResult¶

class vibeqc.SymmetrisedOrbitIntegralResult(system, basis, report, operations, reduced, full)[source]¶

Bases: object

Result bundle for GS3 standardise-then-compress helpers.

system is the standardised/idealised periodic system used for the integral build, basis is the rebuilt basis on that system, report is the vibeqc.symmetrise() metadata, operations are the symmorphic operations consumed by the orbit partition, and reduced / full are the compressed and original lattice matrix representations.

Parameters:

system (PeriodicSystem)
basis (BasisSet)
report (SymmetriseReport)
operations (List[SymmetryOp])
reduced (OrbitReducedLatticeMatrix)
full (LatticeMatrixSet)

__init__(system, basis, report, operations, reduced, full)¶

Parameters:

system (PeriodicSystem)
basis (BasisSet)
report (SymmetriseReport)
operations (List[SymmetryOp])
reduced (OrbitReducedLatticeMatrix)
full (LatticeMatrixSet)

Return type:

None

Methods

__init__(system, basis, report, operations, ...)

Attributes

`system`
`basis`
`report`
`operations`
`reduced`
`full`

system: PeriodicSystem¶

basis: BasisSet¶

report: SymmetriseReport¶

operations: List[SymmetryOp]¶

reduced: OrbitReducedLatticeMatrix¶

full: LatticeMatrixSet¶