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- Warning: Do not expect the input to be logical.
The programmers logic may be different from yours.
- Warning: This input description may not refer to the actual
version of the program you are using. Therefore the ultimate and
authoritative input guide is the source code. Most of the input
file is read via the code in the files
control.F, sysin.F,
pi_cntl.F, ratom.F, recpnew.F,
dftin.F, proppt.F, respin_p.F,
lr_in.F, orbhard.F, cl_init.F and
setbasis.F
- The input is free format except when especially stated
- Lines that do not match a keyword are treated as comments
and thus ignored.
Warning: For most sections there will be a report of
unrecognized keywords. For the &ATOMS this is not possible,
so please check the atom coordinates in the output with particular
care
.
- Take warnings seriously. There are a few warnings, that can
be safely ignored under specific circumstances, but usually warnings
are added to a program for a good reason.
- The order of the keywords is arbitrary unless it is explicitly
stated. For keywords that select one of many alternatives (e.g. the
algorithm for wavefunction optimization), the last one `wins'.
- Only keywords with capital letters match
- Lists inclosed in { } imply that you have to choose exactly one of the items
- Lists inclosed in [ ] imply that you can choose any
number of items on the same line
- Arguments to a keyword are given on the following line(s)
- The full keyword/input line has to be within columns 1 to 80
- There are exceptions to those rules.
Next: Input Sections
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2006-03-29 cpmd@cpmd.org