Class AnalyticIntegrals

java.lang.Object

org.episteme.natural.chemistry.computational.quantum.AnalyticIntegrals

public class AnalyticIntegrals
extends Object

Utility for calculating analytic molecular integrals over Gaussian basis functions. Implementation restricted to S-orbitals for robust foundational support.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Constructor Summary

Constructors

Constructor	Description
AnalyticIntegrals()

Method Summary

Modifier and Type	Method	Description
static double	kinetic(BasisFunction a, BasisFunction b)
static double	nuclearAttraction(BasisFunction a, BasisFunction b, Atom atom)
static double	overlap(BasisFunction a, BasisFunction b)

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

AnalyticIntegrals

public AnalyticIntegrals()

Method Details

overlap

public static double overlap(BasisFunction a,
 BasisFunction b)

kinetic

public static double kinetic(BasisFunction a,
 BasisFunction b)

nuclearAttraction

public static double nuclearAttraction(BasisFunction a,
 BasisFunction b,
 Atom atom)