Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aanb_v1_0.gz(9 Kbytes)|
|Manuscript Title: Coulomb functions (negative energies).|
|Authors: K.L. Bell, N.S. Scott|
|Program title: COUL|
|Catalogue identifier: AANB_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 20(1980)447|
|Programming language: Fortran.|
|Computer: IBM 370/165.|
|Operating system: OS/MVT RELEASE 21.7.|
|RAM: 90K words|
|Word size: 8|
|Keywords: General purpose, Physics atomic, Reactions, Scattering, Wave function, Coulomb, Whittaker, Chebyshev, Runge-kutta.|
Nature of problem:
The routine COUL calculates the exponentially decaying Whittaker functions VL(c, x) and their radial derivatives, where c = square root (-k**2)/Z and x = Zr, for real negative energy k2 and for all (c, x). It is well suited for all programs which require matching to asymptotic Coulomb wave functions in atomic physics.
The techniques employed are parameter dependent but rely heavily on the work of Curtis. The Chebyshev approximation is used wherever possible, either to evaluate the function at the input values or to obtain values to enable numerical solution of the differential equation to occur. Recourse is also made to power series expansions. In general the L=0 functions are first evaluated and then used to recur upwards in L up to the input value.
Routine COUL has been programmed for real values of K**2, Z an r,k**2 must be a (non-zero) negative quantity, whilst Z and r must be real positive quantities.
Compile time using H-extended compiler 7.0 s; using G compiler 4.0 s. Execution of sample data 0.4 s (370/165).
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