auto_deriv: Tool for automatic differentiation of a fortran code

Published: 10 May 2000| Version 1 | DOI: 10.17632/2npxz3ydvy.1
S. Stamatiadis, R. Prosmiti, S.C. Farantos


Abstract auto_deriv is a module comprised of a set of fortran 90 procedures which can be used to calculate the first and second partial derivatives of any continuous function with many independent variables. The function should be expressed as one or more fortran 90 or fortran 77 procedures. A new type of variables is defined and the overloading mechanism of functions and operators provided by the fortran 90 language is extensively used to define the differentiation rules. Title of program: AUTO_DERIV Catalogue Id: ADLS_v1_0 Nature of problem Complicated analytical functions of many independent variables often appear in molecular simulations. Particularly, in Molecular Dynamics the first and occasionally the second partial derivatives of the potential function are required which AUTO_DERIV evaluates to machine precision. Versions of this program held in the CPC repository in Mendeley Data ADLS_v1_0; AUTO_DERIV; 10.1016/S0010-4655(99)00513-5 ADLS_v2_0; AUTO_DERIV; 10.1016/j.cpc.2010.06.043 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics, Computational Method