Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe in this article the techniques developed for the robust treatment of the static energy versus volume theoretical curve in the new version of the quasi-harmonic model code [Comput. Phys. Commun. 158 (2004) 57]. An average of strain polynomials is used to determine, as precisely as the input data allow it, the equilibrium properties and the derivatives of the static E (V) curve. The method provides a conservative estimation of the error bars associated to the fitting procedure ... Title of program: ASTURFIT Catalogue Id: AEIY_v1_0 Nature of problem Fit the total energy versus volume data of a solid to a continuous function and extract the equilibrium properties and the derivatives of the energy, with an estimation of the error introduced by the fitting procedure. Versions of this program held in the CPC repository in Mendeley Data AEIY_v1_0; ASTURFIT; 10.1016/j.cpc.2011.04.016本程序源自贝尔法斯特女王大学馆藏的CPC程序库（馆藏时段：1969-2018年）。 摘要 本文详述了针对准谐模型（quasi-harmonic model）代码新版本中静态能量-体积理论曲线开展稳健处理所开发的技术方法[Comput. Phys. Commun. 158 (2004) 57]。研究采用应变多项式平均法，在输入数据允许的精度范围内，精准确定静态E(V)曲线的平衡特性与各阶导数。该方法可对拟合过程相关的误差棒开展保守估算…… 程序名称：ASTURFIT 目录编号：AEIY_v1_0 问题本质：将固体的总能量-体积数据拟合至连续函数，并提取能量的平衡特性与各阶导数，同时对拟合过程引入的误差进行估算。 孟德尔莱数据（Mendeley Data）平台CPC馆藏库中收录的本程序版本： AEIY_v1_0; ASTURFIT; 10.1016/j.cpc.2011.04.016