Class Scine::Sparrow::nddo::multipole::Global2c2eMatrix

class Global2c2eMatrix

This class calculates the two-center two-electron integrals in the global coordinate system.

Public Functions

Global2c2eMatrix(int l1, int l2, const ChargeSeparationParameter &D1, const ChargeSeparationParameter &D2, const KlopmanParameter &r1, const KlopmanParameter &r2)

constructor of the Global2c2eMatrix, constaining the 2 centers 2 electrons integrals between two atoms.

Parameters

  • l1: orbital angular momentum quantum number of the first orbital

  • l2: orbital angular momentum quantum number of the second orbital

  • D1:

  • D2:

  • r1:

  • r2:

void setSymmetric(bool sym)

set whether the class refers to integrals within two elements of the same type.

Parameters

  • sym: true if the elements are the same