CASINO is a code for performing
quantum Monte Carlo (QMC) electronic structure calculations for
finite and periodic systems. Its development was inspired by
a Fortran77 development code (known
simply as ‘the QMC code’) written in the early 1990s in
Cambridge by Richard Needs and Guna
Rajagopal, assisted by many helpful discussions with Matthew
Foulkes. This was later extended by
Andrew Williamson up to 1995 and then by Paul Kent and Mike
Towler up to 1998. Various differentversions of this were able to treat
fcc solids, single atoms and the homogeneous electron gas.By the late 1990s it was clear that a modern
general code capable of treating arbitrary systems (e.g. atleast atoms,
molecules, polymers, slabs, crystals, and electron phases) was required, not
only for theuse of the Cambridge QMC group, but for public distribution.
At that time, a user-friendly general
publically available code did not exist (at least for
periodic systems), and it was felt to be a good
thing to create one to allow people around the world to join
in the fun.
So beginning in 1999 a new Fortran90 code, CASINO, was
gradually developed in the group of
Richard Needs largely by Mike Towler, considerably assisted
from 2002 by tall Ph.D. student Neil
Drummond (some routines from the old code were retained,
translated and reused, although most
were gradually replaced). The main aims of the new
code were generality, speed, ease-of-use and
transferability over a wide range of computational hardware.
It is hoped that these objectives have
been largely attained, but the code continues to be actively
developed.
Over the years, additional contributions have been made by
Andrew Porter, Randy Hood, Andrew
Williamson, Dario Alf`e, Gavin Brown, Chris Pickard, Rene Gaudoin, Ben Wood, Zoltan
Radnai,
Andrea Ma, Pablo Lopez Rios, Ryo Maezono, John Trail and
possibly others, for which we are grateful. For more at 카지노.
How to use CASINO
You should first learn how to use CASINO using the examples
provided. Example input files for
finite systems (atoms, molecules) and for systems with periodicity
in one, two or three dimensions
(polymers, slabs and crystalline solids) plus various
electron and electron-hole systems can be found in the /CASINO/examples directory. If you have
set up the code as described in the installation section, you can run the code with the
runvmc, rundmc
and runvarmin scripts
which will have been placed in
your path. Change the units and reblock the answers using the utility reblock. The behaviour of the QMC calculation is determined by a list of
keywords in the file input. To
access the internal CASINO
help system which tells you about this, type casinohelp all to
get a list of all keywords that the
program knows about, or casinohelp keyword for
detailed help on a particular keyword. Create a blank file containing the keyword input
example and type runvmc—this will create a sample
input file containing all valid input keywords and
their default values in the correct format. For more at 카지노사이트
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