CASINO manual - Theory of Condensed Matter

undesirable circumstance for a particular example, system/run. You know that this did not happen
a few hundred commits ago when you last ran the autotest at commit 123456, say.
In that case you may want to use git-bisect. Open a new terminal and change into ~/CASINO, so
that you have one terminal to run the autotest (the ‘autotest terminal’) and another to do version
switching and compiling (the ‘git terminal’). In the ‘git terminal’ type
git bisect start
git bisect bad # the current commit has the bug
git bisect good 123456 # an old commit (123456) does not have the bug
git will then jump to an intermediate commit. Type make to recompile casino at that point, then
switch to the ‘autotest terminal’ and type, for example,
./autotest --only system/run
Then switch to the ‘git terminal’ and, if the problem is not present in this run, type
git bisect good
else type
git bisect bad
and type make again to rebuild the code at the next commit git decides to test, and so
on. If at any point you land on a commit which you would rather skip (it won’t compile, or it
has a known problem which won’t let you see whether the bug you are looking for is there or not), type
git bisect skip
and git will pretend the commit is not there.
After a few bisects git should be able to tell you which commit introduced the regression. To return
to the initial state (and this can be done at any point during the bisect operation), type
git bisect reset
For more information see the git-bisect manpage.
C Appendix 3: Converting CASINO v1.x input files to
CASINO v2.x format
There is a utility called update input included with casino which should be capable of updating
most input files from version prior to 2.0 into ones suitable for the current code. As the changeover
took place ages ago (2003?) hardly anyone will want to do this, and this appendix is in serious danger
of being deleted. However, if you really do want to do such conversions, and have any problems using
this script, then here are some useful tips.
• The formats of the Jastrow and backflow sets in the correlation.data file are exactly the same
as the formats of the old jastrow.data and backflow.data files: therefore you simply need
to copy the contents of the old files into a file called correlation.data. If you don’t have a
backflow.data file then you can simply rename jastrow.data as correlation.data.
• If your calculation uses the archaic jasfun.data file of casino’s old Jastrow factor or the
swfn.data file used to store ‘spline’ orbitals then it is not possible to continue your calculation
using version 2, as both the old Jastrow factor and the spline representation of orbitals have
been dropped from casino. You must therefore use an archived version of casino version 1.
• Any blwfn.data files should be regenerated. The file format can also be updated by hand—ask
Neil to do this.
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