MoleculeConfiguration

BulkConfiguration

PeriodicAtomConfiguration

KohnShamMethod

basisSetParameters()

brillouinZoneIntegrationParameters()

eigenstateOccupationParameters()

electronDensityParameters()

geometricOptimizationParameters()

iterationMixingParameters()

iterationControlParameters()

pseudoPotentialParameters()

poissonEquationParameters()

runtimeParameters()

twoCenterIntegralParameters()

calculateAtomicForces()

calculateEffectivePotential()

calculateEigenstateOccupations()

calculateEigenstates()

calculateElectronDensity()

calculateElectrostaticDifferencePotential()

calculateEnergyBands()

calculateFermiEnergy()

calculateMolecularEnergySpectrum()

calculateMullikenPopulation()

calculateOptimizedAtomicGeometry()

calculateTotalEnergy()

executeSelfConsistentCalculation()

Exchange-correlation functionals

Spin.Type

AtomicOrbitals

SimpleCubic

BodyCenteredCubic

FaceCenteredCubic

Rhombohedral

Hexagonal

SimpleTetragonal

BodyCenteredTetragonal

SimpleOrthorhombic

BodyCenteredOrthorhombic

FaceCenteredOrthorhombic

BaseCenteredOrthorhombic

SimpleMonoclinic

BaseCenteredMonoclinic

Triclinic