public class LatticeSumMolecularCrystal
extends java.lang.Object
Modifier and Type | Class and Description |
---|---|
static interface |
LatticeSumMolecularCrystal.AtomicTensorAtomicPair |
Modifier and Type | Field and Description |
---|---|
protected AtomLeafAgentManager |
atomAgentManager |
protected IAtomPositionDefinition |
atomPosDef |
protected IBox |
box |
protected IVectorMutable |
com0 |
protected IVectorMutable |
com1 |
protected WaveVectorFactorySimple |
kFactory |
protected IPotentialMaster |
potentialMaster |
protected ISpace |
space |
protected Tensor[] |
tmpAtomicTensor3 |
protected Tensor |
tmpDrr1 |
Constructor and Description |
---|
LatticeSumMolecularCrystal(IPotentialMaster potentialMaster,
IBox box,
ISpace space,
int basisDim,
Primitive primitive) |
Modifier and Type | Method and Description |
---|---|
protected Tensor |
atomicToMolecularD(LatticeSumMolecularCrystal.AtomicTensorAtomicPair aTensor,
IMolecule mol0,
IMolecule mol1) |
Tensor[][][][] |
calculateSum(LatticeSumMolecularCrystal.AtomicTensorAtomicPair atomicTensorAtomicPair) |
WaveVectorFactorySimple |
getWaveVectorFactory() |
protected final IBox box
protected final ISpace space
protected IAtomPositionDefinition atomPosDef
protected final IVectorMutable com0
protected final IVectorMutable com1
protected WaveVectorFactorySimple kFactory
protected final Tensor[] tmpAtomicTensor3
protected IPotentialMaster potentialMaster
protected AtomLeafAgentManager atomAgentManager
protected Tensor tmpDrr1
public LatticeSumMolecularCrystal(IPotentialMaster potentialMaster, IBox box, ISpace space, int basisDim, Primitive primitive)
public Tensor[][][][] calculateSum(LatticeSumMolecularCrystal.AtomicTensorAtomicPair atomicTensorAtomicPair)
protected Tensor atomicToMolecularD(LatticeSumMolecularCrystal.AtomicTensorAtomicPair aTensor, IMolecule mol0, IMolecule mol1)
public WaveVectorFactorySimple getWaveVectorFactory()