6Â¥: Originally posted by q1036210267 at 2012-04-14 11:48:09:
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2Â¥: Originally posted by snoopyzhao at 2012-04-12 18:46:36:
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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---------------------------------------------------------------------