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