auto_deriv: Tool for automatic differentiation of a Fortran code
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Abstract
auto_deriv is a module comprised of a set of fortran 95 procedures which can be used to calculate the first and second partial derivatives (mixed or not) of any continuous function with many independent variables. The mathematical function should be expressed as one or more fortran 77/90/95 procedures. A new type of variables is defined and the overloading mechanism of functions and operators provided by the fortran 95 language is extensively used to define the differentiation rules. Proper (...
Title of program: AUTO_DERIV
Catalogue Id: ADLS_v2_0
Nature of problem
The need to calculate accurate derivatives of a multivariate function frequently arises in computational physics and chemistry. The most versatile approach to evaluate them by a computer, automatically and to machine precision, is via user-defined types and operator overloading. AUTO_DERIV is a Fortran 95 implementation of them, designed to evaluate the first and second derivatives of a function of many variables.
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)
摘要
auto_deriv 是一个模块，由一系列 Fortran 95 过程组成，可用于计算具有多个自变量的任意连续函数的一阶和二阶偏导数（包括混合偏导数）。数学函数应以一个或多个 Fortran 77/90/95 过程的形式表达。该模块定义了一种新的变量类型，并充分利用 Fortran 95 语言提供的函数和算符重载机制来定义微分规则。适当的（...
程序名称：AUTO_DERIV
目录编号：ADLS_v2_0
问题性质
在计算物理学和化学中，计算多元函数精确导数的需要经常出现。通过计算机自动且以机器精度评估这些导数的最灵活的方法是使用用户定义的类型和算符重载。AUTO_DERIV 是 Fortran 95 的实现，旨在评估多变量函数的一阶和二阶导数。
Mendeley 数据中 CPC 存储库中保存的此程序的版本
ADLS_v1_0; AUTO_DERIV; 10.1016/S0010-4655(99)00513-5
ADLS_v2_0; AUTO_DERIV; 10.1016/j.cpc.2010.06.043
此程序已从贝尔法斯特女王大学保存的 CPC 程序库中导入（1969-2019）
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doi.org
