The set of equations can be solved for
by
the Newton Raphson method. Some initial estimate
is
iteratively improved according to the formula
where H is the Hessian matrix of the constraint equations:
In the case of the maximum entropy equations (11), (12) and (14), this matrix is given by equation (16), i.e.
where are the Fourier coefficients of
, which is
calculated as in (12):
Since for large M, the first term in equation
(22) will tend to dominate. In this case, the matrix reduces to the
Karle-Hauptman matrix of the current estimate of the probability
density. The inverse of the Hessian will then be approximately the
Karle-Hauptman matrix of the reciprocal of the estimated probability
density (appendix A). Thus we can write
where is the Karle-Hauptman matrix of
,
the vector of coefficients of the inverse density:
Expanding equation (24) for individual terms, we get:
In the case where the constraint equations are contain the values of a
subset of the complex structure factors, the coefficients . In this case the solution of the
maximum-entropy equations by exponential modelling is performed as
follows:
Note that Fourier transforms are present in equations (26)-(31). In equations (26) and (29) where the summation is performed in reciprocal space, only those terms for which reflections are constrained are included.
If other linear constraints are imposed upon the probability density, then the summations can no longer be performed by Fourier transform and the additional constraints must be included by direct summation. The Hessian matrix must also be suitably modified.
Bricogne notes that the algorithm is unstable, with the division in
(30) leading to a rapidly increasing dynamic range in
. He suggests that shifts should be applied to
along two directions; one given by
to satisfy the constraints, and the other by
to oppose the buildup of contrast in
(Bricogne, 1990). This scheme convergences in
10-20 cycles.