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根据能带理论中紧束缚近似方法,用FORTRAN语言编制了适于微机使用的EHMO晶体轨道程序。程序有如下特点:①能进行三维能带结构计算;②计算能分步进行;③计算速度快。
According to the theory of tight binding tight approximation method, prepared by the FORTRAN language suitable for computer use EHMO crystal orbit procedures. The program has the following characteristics: ① can carry out three-dimensional band structure calculation; ② calculation can be carried out step by step; ③ calculation speed.