// Create a `OrbitalIntegral` instance to store a one-electron molecular // orbital integral data. var oneElectronOrbitalIndices = new[] { 0, 1 }; var oneElectronCoefficient = 1.0; var oneElectronIntegral = new OrbitalIntegral(oneElectronOrbitalIndices, oneElectronCoefficient); // This enumerates all one-electron integrals with the same coefficient -- // an array of equivalent `OrbitalIntegral` instances is generated. In this // case, there are two elements. var oneElectronIntegrals = oneElectronIntegral.EnumerateOrbitalSymmetries(); // Create a `OrbitalIntegral` instance to store a two-electron molecular orbital integral data. var twoElectronOrbitalIndices = new[] { 0, 1, 2, 3 }; var twoElectronCoefficient = 0.123; var twoElectronIntegral = new OrbitalIntegral(twoElectronOrbitalIndices, twoElectronCoefficient); // This enumerates all two-electron integrals with the same coefficient -- // an array of equivalent `OrbitalIntegral` instances is generated. In // this case, there are 8 elements. var twoElectronIntegrals = twoElectronIntegral.EnumerateOrbitalSymmetries();
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