Programs in Physics & Physical Chemistry
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|Manuscript Title: Numerical solution of the radial Schrodinger equation.|
|Authors: F. Beleznay|
|Program title: SCHROD|
|Catalogue identifier: ACQZ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 3(1972)334|
|Programming language: Fortran.|
|Computer: CDC 3300.|
|Operating system: MASTER.|
|RAM: 10K words|
|Word size: 24|
|Keywords: Nuclear physics, General purpose, Schrodinger equation, Differential equation, Potential, Scattering, Band structure, Runge-kutta method, Theoretical methods, Muffin-tin.|
|Classification: 4.3, 17.16.|
Nature of problem:
The subroutine SCHR solves the radial Schrodinger equation using a logarithmic mesh without transforming the independent variable. It is applicable in problems where a smooth expansion of the scale near the origin is advantageous.
Given the potential, the starting and the final value of the independent variable and the number of mesh points, the program calculates a suitable logarithmic mesh and integrates the radial Schrodinger equation using a special Runge-Kutta method. It is written as a subroutine with emphasis on its applicability in "muffin-tin" type band structure calculations.
For a given energy the subroutine solves the Schrodinger equation for the angular momentum values lmin <=l <= lmax.
Compile time is a few s, the execution time depends on the number of mesh used-roughly (number of mesh points) X (25 multiplication/division times + 15 addition times) X (number of different l values).
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