src/IntRank2/IntCSA.cc
// These Don't Depend on Class IntCSA Variables At All.  The Functions Just
// Mimic The Class' Hamiltonian Generation.
These Don't Depend on Class IntCSA Variables At All.  The Functions Just
Mimic The Class' Hamiltonian Generation.
These Don ' t Depend on Class IntCSA Variables At All . The Functions Just Mimic The Class ' Hamiltonian Generation .
matrix HC0(double qn, double wQo, double eta, double theta, double phi)
  {
  int Ival = int(2.*qn + 1);			
  matrix IE = Ie(Ival);				
  matrix IZ = Iz(Ival);				
  double Ctheta = cos(theta*DEG2RAD);		
  double Stheta = sin(theta*DEG2RAD);		
  double C2phi = cos(2.0*phi*DEG2RAD);		
  double wQ = wQo * ((3.0*Ctheta*Ctheta-1.0)	
            + eta*Stheta*Stheta*C2phi);
  return (wQ/12.0)*(3*(IZ*IZ) - (qn*(qn+1))*IE);
  }
matrix HC0 ( double qn , double wQo , double eta , double theta , double phi ) { int Ival = int ( 2. * qn + 1 ) ; matrix IE = Ie ( Ival ) ; matrix IZ = Iz ( Ival ) ; double Ctheta = cos ( theta * DEG2RAD ) ; double Stheta = sin ( theta * DEG2RAD ) ; double C2phi = cos ( 2.0 * phi * DEG2RAD ) ; double wQ = wQo * ( ( 3.0 * Ctheta * Ctheta - 1.0 ) + eta * Stheta * Stheta * C2phi ) ; return ( wQ / 12.0 ) * ( 3 * ( IZ * IZ ) - ( qn * ( qn + 1 ) ) * IE ) ; }
These Don't Depend on Class IntCSA Variables At All.
These Don ' t Depend on Class IntCSA Variables At All .
// Input		qn	: Quantum number (1, 1.5, 2.5,...) //			wQo     : PAS CSA frequency //			eta     : CSA asymmetry [0,1] //                      theta	: Orientation angle (degrees) //                      phi     : Orientation angle (degrees) // Output               H0	: The secular part of the quadrupolar //                                Hamiltonian (default basis, Hz) //                                for orientation {phi, theta} //                                from the tensor PAS // Note				: Also called the 1st order quadrupolar //                                interaction (perturbation theory) // Note                      	: Rotationally invariant about z // Note				: This will return in the spin Hilbert //				  space of dimension 2I+1 //  The secular part of the quadrupolar Hamiltonian is that which returns //  only those components which commute with z axis rotations.  Here we have //            [1]             1                   2             (0) //           H  (theta,phi) = - w (the,phi) * [3*I - I(I+1)] = H //            Q               6  Q                z             Q // where  //                      [ 1      2               1        2                   ] // w (theta,phi) = W    | - [3cos (theta) - 1] + - eta sin (theta)*cos(2*phi) | //  Q               Q,o [ 2                      2                            ] // and                                                                           //                                    3*QCC //                            w    = -------- //                             Q,o   2I(2I-1) // For 1 spin SOp functions // The identity operator // The Fz operator // Need cos(theta) // Need sin(theta) // Need cos(2phi) // "Oriented" wQ // 1st Order Hamiltonian