CASINO manual - Theory of Condensed Matter

gaussiantoqmc work for multi-determinant wave functions, but according to the
manual, it works for CASSCF and CIS files.
To explain what I wrote earlier, Gaussian has a list of internal options (IOps,
http://www.gaussian.com/iops.htm) which allow users more flexibility in
calculations than the standard Gaussian keywords. The keywords are
well-documented on the Gaussian site, but the IOps are just listed by number on
a separate site. In order to print all of the wave function coefficients for
the single and double excitations in CISD, the IOp 9/28 is necessary. The
CASINO manual does not list this IOp, and other users might benefit from a
mention of it.
Because I wanted to use Gaussian’s CISD calculations, I wrote a short unix
shell script to convert the Gaussian output to a CASINO-readable form for the
correlation.data file. The script is currently messy, but if it would help
other users, I can clean it up and send it to you once I finish testing it.
Actually, do you know of researchers using CISD calculations with CASINO, or do
most users use CASSCF wave functions?
Thanks,
-Katie
8.7 GP
We used to support an old Lawrence Livermore code which, when we played with it years ago, was
called gp. It also appears to have been called jeep, and has now morphed into something called qbox
which has a website at http://eslab.ucdavis.edu/software/qbox/index.htm.
There is a converter called ‘jeep to pwfn’ supplied with casino which used to read in gp ‘jeep.wf’
and ‘atoms.sys’ files to produce a casino pwfn.data file. It is highly unlikely that this still works
with modern versions of qbox. If anyone out there would like to update this information, or to make
the converter work in a modern context, then they would be very welcome.
8.8 MCEXX
mcexx is a code written by A. Görling, S. Rohra, P. Carrier, A. Hesselmann, H. Schulz and E.
Trushin at the University Erlangen Nuremberg in Germany. It is a plane wave electronic structure
code for conventional Kohn-Sham calculations (LDA/GGAs), Hartree-Fock calculations, DFT calculations
with hybrid functionals, exact-exchange (EXX) Kohn-Sham calculations, and calculations
treating electron correlation within the random phase approximation. Spin-orbit interactions, noncollinear
spin, and accompanying magnetization currents can be treated. With explicitly temperaturedependent
functionals calculations for the very high temperatures relevant in warm dense matter
physics (e.g., in the context of nuclear fusion or matter in stars) can be carried out. An interface
between mcexx and casino was implemented in November 2013. For further information contact
andreas.goerling@fau.de.
8.9 PWSCF/Quantum Espresso
Website: www.quantum-espresso.org
This is probably the best-supported free plane-wave DFT package. pwscf supports casino directly
(properly so only from version 4.3). The text below is taken from the README pwscf file in the
utils/wfn converters/pwscf directory, hence the repetition.
The utils/wfn converters/pwscf directory contains a run script runpwscf which may be used to
run the pwscf program on all the architectures that casino supports (it uses the same architecture
information in CASINO/arch). It understands more or less the same set of command line flags as
runqmc, one important addition being the --qmc/-w option which toggles the creation of wave function
files. The script assumes the two distributions are in $HOME/CASINO and $HOME/espresso; if this is
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