Casino introduction and usage information

 

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