POMULT: A program for computing periodic orbits in hamiltonian systems based on multiple shooting algorithms

Abstract
POMULT is a FORTRAN code for locating Periodic Orbits and Equilibrium Points in Hamiltonian systems based on 2-point boundary value solvers which use multiple shooting algorithms. The code has mainly been developed for locating periodic orbits in molecular Hamiltonian systems with many degrees of freedom and it utilizes a damped Newton—Raphson method and a secant method. The Graphical User Interface has also been written in the tcl-tk script language for interactively manipulating the input a...

Title of program: POMULT
Catalogue Id: ADHG_v1_0

Nature of problem
Given a multidimensional highly coupled molecular potential energy surface we want to compute families of periodic solutions of Hamilton equations. These families of periodic orbits reveal the structure of the classical phase space by detecting the regions of phase space with regular and chaotic motions. Furthermore, periodic orbits point out possible localization of the quantum wavefunctions, and explain/predict spectroscopic features.

Versions of this program held in the CPC repository in Mendeley Data
ADHG_v1_0; POMULT; 10.1016/S0010-4655(97)00131-8

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
POMULT是一种基于二点边值求解器的FORTRAN程序，用于在哈密顿系统中定位周期轨道和平衡点。该代码主要针对具有众多自由度的分子哈密顿系统中的周期轨道定位而开发，并采用了阻尼牛顿-拉夫森法和割线法。此外，图形用户界面亦采用tcl-tk脚本语言编写，以便进行交互式操作输入参数...

程序名称：POMULT
目录编号：ADHG_v1_0

问题性质
在给定一个多维高度耦合的分子势能表面后，我们希望计算哈密顿方程的周期解族。这些周期轨道族通过检测相空间中规则和混沌运动的区域，揭示了经典相空间的结构。此外，周期轨道指出量子波函数的可能局域化，并解释/预测光谱特征。

CPC存储库中Mendeley Data所持有的此程序的版本
ADHG_v1_0；POMULT；10.1016/S0010-4655(97)00131-8

本程序已从贝尔法斯特女王大学（1969-2019）所持有的CPC程序库中导入。