最小自由能原理的SUMT方法

Method of Minimizing the Global Free Energy with SUMT Program

  • 摘要: 用改进的SUMT方法编写的FORTRON程序,对等式约束的化学平衡的最小自由能问题求解,精度优于同类程序,并可用于普通微机。改进的主要部分是强迫等式约束达到一定的精度后,主程序进入收敛判断。

     

    Abstract: By improving on the FORTRON program of SUMT, the algorithm of minimizing the global free energy of the system (G), which is the nonlinear programming with equality constraints, have solved. The precision of the algorithm is higher than the others. The program suit to PC computers. The main parts improved on the program is that equality constraints must be forced to a specified precision, before the main program converges.

     

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