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#Org.jscience.chemistry.quantum Classes and Interfaces - 32 results found.
NameDescriptionTypePackageFramework
AtomThis class define the structure of an AtomConstructor SummaryAtom(java.Classorg.jscience.chemistry.quantumJScience
AtomicBasisRepresents a single entity in a BasisSetConstructor SummaryAtomicBasis(java.Classorg.jscience.chemistry.quantum.basisJScience
AtomInfoThe default AtomProperty configuration.Classorg.jscience.chemistry.quantumJScience
BasisFunctionsClassorg.jscience.chemistry.quantumJScience
BasisNotFoundExceptionA runtime exception thrown is the requested basis is not found.Classorg.jscience.chemistry.quantum.basisJScience
BasisReaderThis class provides the means to read a basis set stored in XML format and convert it into appropriate datastructure representation.Classorg.jscience.chemistry.quantum.basisJScience
BasisSetRepresents an entire basis set (say sto-3g .Classorg.jscience.chemistry.quantum.basisJScience
ContractedGaussianThe class defines a contracted gaussian and the operations on it.Classorg.jscience.chemistry.quantum.basisJScience
DensityGuesserAn external guess for Density Matrix (DM) should implement this interface.Interfaceorg.jscience.chemistry.quantumJScience
DiagonalizerAbstract class defining how a matrix diagonalizers public interfaces Caution! Diagonalizers only work with real square matrices ;)Classorg.jscience.chemistry.quantum.math.laJScience
DiagonalizerFactorySupplying Diagonalizers! Follows a singleton pattern.Classorg.jscience.chemistry.quantum.math.laJScience
DiagonalizerTypeSpecifies the diagonalizer types, like JACOBI etc.Classorg.jscience.chemistry.quantum.math.laJScience
HartreeFockSCFMethod evaluation of a molecule.Classorg.jscience.chemistry.quantumJScience
IntegralsThe equations herein are based upon: 'Gaussian Expansion Methods for Molecular Orbitals.Classorg.jscience.chemistry.quantum.integralJScience
JacobiDiagonalizerJacobi diagonalization attempts to diagonalize a matrix such that after O(N3) operations, the off-diagonal elements are made zero.Classorg.jscience.chemistry.quantum.math.laJScience
MathUtilsA collection of few misc.Classorg.jscience.chemistry.quantum.math.utilJScience
MatrixA general NxM real matrix.Classorg.jscience.chemistry.quantum.math.matrixJScience
MoleculeClassorg.jscience.chemistry.quantumJScience
OneElectronIntegralsThe 1E integral (overlap S matrix) and 1E Hamiltonian matrices driver.Classorg.jscience.chemistry.quantumJScience
OrbitalRepresents an orbital type and its coefficients and exponents inConstructor SummaryOrbital(java.Classorg.jscience.chemistry.quantum.basisJScience
Point3DA class representing a point in 3D space.Classorg.jscience.chemistry.quantum.math.utilJScience
PowerRepresents the powers on orbitals.Classorg.jscience.chemistry.quantum.basisJScience
PowerListOrbital symbol to power list map.Classorg.jscience.chemistry.quantum.basisJScience
PrimitiveGaussianThe class defines a primitive gaussian (PG) and the operations on it.Classorg.jscience.chemistry.quantum.basisJScience
SCFEventRepresents an event in sn SCF cycleSee Also:Serialized FormClassorg.jscience.chemistry.quantum.eventJScience
SCFEventListenerInterfaceorg.jscience.chemistry.quantum.eventJScience
SCFMethodAn abstract class representing the Self Consistant Field (SCF) method like Hartree-Fock, MP2 etc.Classorg.jscience.chemistry.quantumJScience
SCFMethodFactoryFactory of SCF methods.Classorg.jscience.chemistry.quantumJScience
SCFTypeSCF Type enumeration.Classorg.jscience.chemistry.quantumJScience
TwoElectronIntegralsThe 2E integral driver.Classorg.jscience.chemistry.quantumJScience
Vector3DA special class representing R^3 vector.Classorg.jscience.chemistry.quantum.math.vectorJScience
VectorNDDefines an R^n space vector.Classorg.jscience.chemistry.quantum.math.vectorJScience