From Keith.Refson@earth.ox.ac.uk Wed Mar 15 05:43:31 1995 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA23986; Wed, 15 Mar 1995 05:11:41 -0500 From: Keith Refson Received: from rahman.earth.ox.ac.uk by earth.ox.ac.uk; Wed, 15 Mar 95 10:10:53 GMT Date: Wed, 15 Mar 95 10:10:50 GMT Message-Id: <24729.9503151010@rahman.earth.ox.ac.uk> To: chemistry@ccl.net Subject: Re: CCL:3D complex to complex FFT routine, Car-Parrinelo Cc: mercie@mail.med.cornell.edu Dear All, > Before I do so, I wonder if somebody has a routine equivalent to SCFT3 > and is willing to make it available through the net. Anyone looking for a good FFT could do a lot worse than to ftp "/pub/gpfa.tar.Z" from here "earth.ox.ac.uk". This contains an in-place, self-sorting complex FFT of radix 2,3,5 with multiple 1-D and 3-D interfaces. These use the recent algorithms described in Ref: Clive Temperton, Siam J. Sci. Stat. Comput 13(3), 676-686 (1992) which represent a considerable advance in speed and workspace requirements. In every case I have tested, these routines (in FORTRAN) are faster than computer suppliers' own tuned library FFTs (often in assembler). I have been using them for car-parrinello type calculations for over a year now with considerable success. Keith Refson ------------------------------------------------------------------------------ | Email : keith@earth.ox.ac.uk | Dr Keith Refson, Dept of Earth Sciences| | TEL(FAX): +44 1865 272026 (272072)| Parks Road, Oxford OX1 3PR, UK | ------------------------------------------------------------------------------