ElectronicStructureProblem Class

Definition

Namespace:

Microsoft.Quantum.Chemistry

Assembly:

Microsoft.Quantum.Chemistry.DataModel.dll

Package:

Microsoft.Quantum.Chemistry.DataModel v0.28.302812

Represents an electronic structure problem.

C#

public class ElectronicStructureProblem : Microsoft.Quantum.Chemistry.IHasMetadata

Inheritance

System.Object

ElectronicStructureProblem

Implements

IHasMetadata

Remarks

This type is agnostic with respect to serialization formats, and is a proper subset of all currently supported formats such that all current serialization formats should correctly serialize and deserialize to this type.

Fields and properties that can be missing are explicitly marked as nullable.

Constructors

ElectronicStructureProblem()

Properties

BasisSet
CoulombRepulsion
EnergyOffset
FciEnergy	The full configuration interaction energy for this electronic structure problem. If the FCI energy is known only to be bounded with in an interval, the Value property may be null, while if not even a bound is known, this property itself may be null.
Geometry
InitialStates	Optional collection of trial wavefunctions.
Metadata	Represents any additional metadata about this electronic structure problem.
NElectrons
NOrbitals
OrbitalIntegralHamiltonian	Hamiltonian represented by orbital integrals.
ScfEnergy	The self-consistent field energy for this electronic structure problem. If no energy SCF is provided or known, may be null.
ScfEnergyOffset

Applies to