2楼: Originally posted by snoopyzhao at 2012-04-12 18:46:36:
啥问题呢？这都不说别人怎么看？

c---------------------------------------------------------------------
c     Utility program which handle the data in the file used
c     by 'cpa91' such that rearrangement of the records,
c     including the chnage in the number of the component atoms
c     and reversing of the spin direction, becomes possible.
c     Input data cards have a form like the following:
c
c     file1  1  2  3  4
c     file2  1  2 -1 -2
c
c     In this case 4 data named respectively 1, 2, 3, and 4 of
c     inout file will be output in the sequence of 1, 2, 1, 2 and
c     further the spin direction for the last two data is reversed.
c     Another example:
c
c     file1  1  2
c     file1  1  2  1  2
c
c     In this case both the input and the output files is file1, and
c     for the input only 2 data, 1 and 2, are assumed to recorded but
c     to be expanded up to 4 data in the output.
c     See inside for further detail.
c     The program uses some routines provided by 'cpasub91'.
c     coded by H. Akai, 27 aug. 1991 in Juelich
c---------------------------------------------------------------------

4楼: Originally posted by snoopyzhao at 2012-04-12 20:00:19:
用法在文件中不是有吗？当然，除了这个之外，我也看不懂，呵呵……


c---------------------------------------------------------------------
c     Utility program which handle the data in the file u ...

6楼: Originally posted by q1036210267 at 2012-04-14 11:48:09:
看过了。帮顶下。
我现在做的是分子模拟计算。对于你的量化计算，我表示压力很大。。