CASINO manual - Theory of Condensed Matter

unqmcmd --startqmc=M
Start the chain of QMC runs with file xwfn.data.M If M = 0, the first run will be a full QMC run with
dmc md=F, otherwise if M > 0 then all runs will be short restarted ones with dmc md=T. (Note
that for M > 0, dmc md and runtype in the input file will be temporarily ‘modified’ as described
above, no matter what values they currently have).
Modifications to default behaviour (batch machines only)
On batch machines, there is an additional complication due to the walltime limits on particular queues
which may require full DMC-MD runs to be split into sections. The following flags may be used to
do this.
runqmcmd --splitqmc
Do step A (DFT run), step B (initial QMC run) and step C (chain of remaining QMC restarted jobs)
as three separate batch script submissions (i.e., no longer combine B and C).
runqmcmd --splitqmc=N
As (3) but split step C into N separate batch script submissions.
Example: nmdstep=1005, and runqmcmd --splitqmc=4 will result in 1 step B job plus four sets of
step C jobs with 251, 251, 251, 252 steps.
Note finally that there are a couple of simple utilities (extr casino and extr pwscf that extract the
DFT/QMC energies from the output of a runqmcmd run.
7 Files used by CASINO
A complete list of the input files is given in Sec. 7.1, while a corresponding list of the output files is
given in Sec. 7.2. By input files we mean all files that may be read by casino, including files that
may also be written to. By output files we mean those files that are only written to, even where the
data is appended to an existing file.
7.1 Complete list of the input files
7.1.1 The principal input files
input This is the main input parameter file.
correlation.data This file contains all optimizable parameters together with accompanying data
(for example, the parameters used to define a Jastrow factor or backflow function).
xwfn.data This file contains the data that defines the geometry, the orbitals and, if appropriate,
the determinant expansion coefficients calculated by the generating code. ‘x’ indicates one
of the various different basis sets supported by casino. The filenames supported at present
are: pwfn.data (plane-wave basis), gwfn.data (Gaussian basis), awfn.data (numerical atomic
orbitals on a grid), dwfn.data (numerical molecular orbitals for dimers), bwfn.data (blip basis)
and stowfn.data (Slater-type orbitals).
bwfn.data.bin New (11/2011) format binary blip wave function file (much smaller than the humanreadable
bwfn.data). Created and written automatically on reading a formatted bwfn.data file.
These files are portable between same-endianness machines and compilers. Where portability
is not possible, the code should error out nicely thanks to an endianness check included in the
binary file.
bwfn.data.b1 Old format binary blip wave function file - deprecated but still completely supported.
Note that pwscf is capable of producing single bwfn.data.b1 files directly; it is intended to
one day convert it produce the newer .bin files. (Note that an old method of splitting blip
data over processors used additional files such as bwfn.data.b2, bwfn.data.b3, etc., hence the
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