Name | Description | Type | Package | Framework |
Atom | This class define the structure of an AtomConstructor SummaryAtom(java. | Class | org.jscience.chemistry.quantum | JScience |
AtomicBasis | Represents a single entity in a BasisSetConstructor SummaryAtomicBasis(java. | Class | org.jscience.chemistry.quantum.basis | JScience |
AtomInfo | The default AtomProperty configuration. | Class | org.jscience.chemistry.quantum | JScience |
BasisFunctions | Class | org.jscience.chemistry.quantum | JScience | |
BasisNotFoundException | A runtime exception thrown is the requested basis is not found. | Class | org.jscience.chemistry.quantum.basis | JScience |
BasisReader | This class provides the means to read a basis set stored in XML format and convert it into appropriate datastructure representation. | Class | org.jscience.chemistry.quantum.basis | JScience |
BasisSet | Represents an entire basis set (say sto-3g . | Class | org.jscience.chemistry.quantum.basis | JScience |
ContractedGaussian | The class defines a contracted gaussian and the operations on it. | Class | org.jscience.chemistry.quantum.basis | JScience |
DensityGuesser | An external guess for Density Matrix (DM) should implement this interface. | Interface | org.jscience.chemistry.quantum | JScience |
Diagonalizer | Abstract class defining how a matrix diagonalizers public interfaces Caution! Diagonalizers only work with real square matrices ;) | Class | org.jscience.chemistry.quantum.math.la | JScience |
DiagonalizerFactory | Supplying Diagonalizers! Follows a singleton pattern. | Class | org.jscience.chemistry.quantum.math.la | JScience |
DiagonalizerType | Specifies the diagonalizer types, like JACOBI etc. | Class | org.jscience.chemistry.quantum.math.la | JScience |
HartreeFockSCFMethod | evaluation of a molecule. | Class | org.jscience.chemistry.quantum | JScience |
Integrals | The equations herein are based upon: 'Gaussian Expansion Methods for Molecular Orbitals. | Class | org.jscience.chemistry.quantum.integral | JScience |
JacobiDiagonalizer | Jacobi diagonalization attempts to diagonalize a matrix such that after O(N3) operations, the off-diagonal elements are made zero. | Class | org.jscience.chemistry.quantum.math.la | JScience |
MathUtils | A collection of few misc. | Class | org.jscience.chemistry.quantum.math.util | JScience |
Matrix | A general NxM real matrix. | Class | org.jscience.chemistry.quantum.math.matrix | JScience |
Molecule | Class | org.jscience.chemistry.quantum | JScience | |
OneElectronIntegrals | The 1E integral (overlap S matrix) and 1E Hamiltonian matrices driver. | Class | org.jscience.chemistry.quantum | JScience |
Orbital | Represents an orbital type and its coefficients and exponents inConstructor SummaryOrbital(java. | Class | org.jscience.chemistry.quantum.basis | JScience |
Point3D | A class representing a point in 3D space. | Class | org.jscience.chemistry.quantum.math.util | JScience |
Power | Represents the powers on orbitals. | Class | org.jscience.chemistry.quantum.basis | JScience |
PowerList | Orbital symbol to power list map. | Class | org.jscience.chemistry.quantum.basis | JScience |
PrimitiveGaussian | The class defines a primitive gaussian (PG) and the operations on it. | Class | org.jscience.chemistry.quantum.basis | JScience |
SCFEvent | Represents an event in sn SCF cycleSee Also:Serialized Form | Class | org.jscience.chemistry.quantum.event | JScience |
SCFEventListener | Interface | org.jscience.chemistry.quantum.event | JScience | |
SCFMethod | An abstract class representing the Self Consistant Field (SCF) method like Hartree-Fock, MP2 etc. | Class | org.jscience.chemistry.quantum | JScience |
SCFMethodFactory | Factory of SCF methods. | Class | org.jscience.chemistry.quantum | JScience |
SCFType | SCF Type enumeration. | Class | org.jscience.chemistry.quantum | JScience |
TwoElectronIntegrals | The 2E integral driver. | Class | org.jscience.chemistry.quantum | JScience |
Vector3D | A special class representing R^3 vector. | Class | org.jscience.chemistry.quantum.math.vector | JScience |
VectorND | Defines an R^n space vector. | Class | org.jscience.chemistry.quantum.math.vector | JScience |