From owner-chemistry@ccl.net Fri Dec 11 12:50:00 2009 From: "Derek Stewart stewart+*+cnf.cornell.edu" To: CCL Subject: CCL: Inverting a Sparse Matrix Message-Id: <-40899-091211111550-23717-hWQPKle1wTZm+Ifyzu6lMA!=!server.ccl.net> X-Original-From: Derek Stewart Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 11 Dec 2009 10:45:35 -0500 MIME-Version: 1.0 Sent to CCL by: Derek Stewart [stewart++cnf.cornell.edu] Hi Gustavo, The Intel Math libraries (MKL) have some sparse matrix storage formats that might do the trick. Please see the following link: http://www.intel.com/software/products/mkl/docs/webhelp/appendices/mkl_appA_SLS.html Also you can check out the NIST Fortran Sparse Blas webpage (although the site is a little old) http://math.nist.gov/~KRemington/fspblas/ And the NIST Matrix market which has some discussion of sparse matrix formats. http://math.nist.gov/MatrixMarket/ Best regards, Derek ################################ Derek Stewart, Ph. D. Senior Research Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 Gustavo L.C. MOura gustavo%%mercury.chem.pitt.edu wrote: > Sent to CCL by: "Gustavo L.C. MOura" [gustavo{}mercury.chem.pitt.edu] > Dear CCL Readers, > > I have a series of really large, VERY SPARSE, positive definite symmetric matrices that I would like to invert. > > Does anyone out there know of a FORTRAN library that can take care of storing such matrices in a way that uses a small amount memory and then finds its inverse? > > Thank you very much in advance for your help. > > Sincerely yours, > > Gustavo L.C. 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From owner-chemistry@ccl.net Fri Dec 11 13:59:01 2009 From: "Igor Filippov Contr igorf|helix.nih.gov" To: CCL Subject: CCL: Inverting a Sparse Matrix Message-Id: <-40901-091211130236-3925-ba9XX8qOLg4KvgDYv6LqJw ~~ server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 11 Dec 2009 12:30:29 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf^^helix.nih.gov] Dear Gustavo, Netlib is a well-known resource for codes dealing with linear algebra - see http://www.mirrorservice.org/sites/netlib.bell-labs.com/netlib/master/index.html in particular for sparse matrices: http://www.mirrorservice.org/sites/netlib.bell-labs.com/netlib/sparse/ I also found useful eigen2 library - but it's in c++: http://eigen.tuxfamily.org/index.php?title=Main_Page Please note though that the inverse of a sparse matrix is not, in general, a sparse matrix itself so you will have problems finding a library that does exactly what you're asking. I believe the recommended approach is to solve the system of linear equations where you would use an inverse of the matrix - i.e. instead of multiplication A^-1 * x = y solve x= A*y to find y. Just my two cents, Igor On Thu, 2009-12-10 at 17:32 -0500, Gustavo L.C. MOura gustavo%% mercury.chem.pitt.edu wrote: > Sent to CCL by: "Gustavo L.C. MOura" [gustavo{}mercury.chem.pitt.edu] > Dear CCL Readers, > > I have a series of really large, VERY SPARSE, positive definite symmetric matrices that I would like to invert. > > Does anyone out there know of a FORTRAN library that can take care of storing such matrices in a way that uses a small amount memory and then finds its inverse? > > Thank you very much in advance for your help. > > Sincerely yours, > > Gustavo L.C. Moura> > From owner-chemistry@ccl.net Fri Dec 11 14:35:01 2009 From: "amine amine m-22=hotmail.fr" To: CCL Subject: CCL: Potential Energy Distribution Message-Id: <-40902-091211142715-530-q+WUQD2h2q2VMdhuJYhQXA-.-server.ccl.net> X-Original-From: "amine amine" Date: Fri, 11 Dec 2009 14:27:10 -0500 Sent to CCL by: "amine amine" [m-22|a|hotmail.fr] Hi, With which Keyword or command we can calculate the Potential Energy Distribution with the Games software. Thanks