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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
/*
* This file is part of Gromacs Copyright (c) 1991-2004
* David van der Spoel, Erik Lindahl, University of Groningen.
*
* This file contains a subset of ARPACK functions to perform
* diagonalization and SVD for sparse matrices in Gromacs.
*
* The code has been translated to C to avoid being dependent on
* a Fotran compiler, and it has been made threadsafe by using
* additional workspace arrays to store data during reverse communication.
*
* You might prefer the original ARPACK library for general use, but
* in case you want to this version can be redistributed freely, just
* as the original library. However, please make clear that it is the
* hacked version from Gromacs so any bugs are blamed on us and not
* the original authors. You should also be aware that the double
* precision work array workd needs to be of size (3*N+4) here
* (4 more than the general library), and there is an extra argument
* iwork, which should be an integer work array of length 80.
*
* ARPACK was written by
*
* Danny Sorensen Phuong Vu
* Richard Lehoucq CRPC / Rice University
* Dept. of Computational & Houston, Texas
* Applied Mathematics
* Rice University
* Houston, Texas
*/
#ifndef _GMX_ARPACK_H
#define _GMX_ARPACK_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
/*! \file Selected routines from ARPACK
*
* This file contains a subset of ARPACK functions to perform
* diagonalization and SVD for sparse matrices in Gromacs.
*
* Consult the main ARPACK site for detailed documentation:
* http://www.caam.rice.edu/software/ARPACK/
*
* Below, we just list the options and any specific differences
* from ARPACK. The code is essentially the same, but the routines
* have been made thread-safe by using extra workspace arrays.
*/
#ifndef F77_FUNC
#define F77_FUNC(name,NAME) name ## _
#endif
/*! \brief Implicitly Restarted Arnoldi Iteration, double precision.
*
* Reverse communication interface for the Implicitly Restarted Arnoldi
* Iteration. For symmetric problems this reduces to a variant of the
* Lanczos method. See the ARPACK site for details.
*
* \param ido Reverse communication flag. Set to 0 first time.
* Upon return with ido=-1 or ido=1 you should calculate
* Y=A*X and recall the routine. Return with ido=2 means
* Y=B*X should be calculated. ipntr[0] is the pointer in
* workd for X, ipntr[1] is the index for Y.
* Return with ido=99 means it finished.
* \param bmat 'I' for standard eigenproblem, 'G' for generalized.
* \param n Order of eigenproblem.
* \param which Which eigenvalues to calculate. 'LA' for largest
* algebraic, 'SA' for smallest algebraic, 'LM' for largest
* magnitude, 'SM' for smallest magnitude, and finally
* 'BE' (both ends) to calculate half from each end of
* the spectrum.
* \param nev Number of eigenvalues to calculate. 0<nev<n.
* \param tol Tolerance. Machine precision of it is 0.
* \param resid Optional starting residual vector at input if info=1,
* otherwise a random one is used. Final residual vector on
* return.
* \param ncv Number of columns in matrix v.
* \param v N*NCV matrix. V contain the Lanczos basis vectors.
* \param ldv Leading dimension of v.
* \param iparam Integer array, size 11. Same contents as arpack.
* \param ipntr Integer array, size 11. Points to starting locations
* in the workd/workl arrays. Same contents as arpack.
* \param workd Double precision work array, length 3*n+4.
* Provide the same array for all calls, and don't touch it.
* IMPORTANT: This is 4 units larger than standard ARPACK!
* \param iwork Integer work array, size 80.
* Provide the same array for all calls, and don't touch it.
* IMPORTANT: New argument compared to standard ARPACK!
* \param workl Double precision work array, length lwork.
* \param lworkl Length of the work array workl. Must be at least ncv*(ncv+8)
* \param info Set info to 0 to use random initial residual vector,
* or to 1 if you provide a one. On output, info=0 means
* normal exit, 1 that max number of iterations was reached,
* and 3 that no shifts could be applied. Negative numbers
* correspond to errors in the arguments provided.
*/
void
F77_FUNC(dsaupd,DSAUPD)(int * ido,
char * bmat,
int * n,
char * which,
int * nev,
double * tol,
double * resid,
int * ncv,
double * v,
int * ldv,
int * iparam,
int * ipntr,
double * workd,
int * iwork,
double * workl,
int * lworkl,
int * info);
/*! \brief Get eigenvalues/vectors after Arnoldi iteration, double prec.
*
* See the ARPACK site for details. You must have finished the interative
* part with dsaupd() before calling this function.
*
* \param rvec 1 if you want eigenvectors, 0 if not.
* \param howmny 'A' if you want all nvec vectors, 'S' if you
* provide a subset selection in select[].
* \param select Integer array, dimension nev. Indices of the
* eigenvectors to calculate. Fortran code means we
* start counting on 1. This array must be given even in
* howmny is 'A'. (Arpack documentation is wrong on this).
* \param d Double precision array, length nev. Eigenvalues.
* \param z Double precision array, n*nev. Eigenvectors.
* \param ldz Leading dimension of z. Normally n.
* \param sigma Shift if iparam[6] is 3,4, or 5. Ignored otherwise.
* \param bmat Provide the same argument as you did to dsaupd()
* \param n Provide the same argument as you did to dsaupd()
* \param which Provide the same argument as you did to dsaupd()
* \param nev Provide the same argument as you did to dsaupd()
* \param tol Provide the same argument as you did to dsaupd()
* \param resid Provide the same argument as you did to dsaupd()
* The array must not be touched between the two function calls!
* \param ncv Provide the same argument as you did to dsaupd()
* \param v Provide the same argument as you did to dsaupd()
* The array must not be touched between the two function calls!
* \param ldv Provide the same argument as you did to dsaupd()
* \param iparam Provide the same argument as you did to dsaupd()
* The array must not be touched between the two function calls!
* \param ipntr Provide the same argument as you did to dsaupd()
* The array must not be touched between the two function calls!
* \param workd Provide the same argument as you did to dsaupd()
* The array must not be touched between the two function calls!
* \param workl Double precision work array, length lwork.
* The array must not be touched between the two function calls!
* \param lworkl Provide the same argument as you did to dsaupd()
* \param info Provide the same argument as you did to dsaupd()
*/
void
F77_FUNC(dseupd,DSEUPD)(int * rvec,
char * howmny,
int * select,
double * d,
double * z,
int * ldz,
double * sigma,
char * bmat,
int * n,
char * which,
int * nev,
double * tol,
double * resid,
int * ncv,
double * v,
int * ldv,
int * iparam,
int * ipntr,
double * workd,
double * workl,
int * lworkl,
int * info);
/*! \brief Implicitly Restarted Arnoldi Iteration, single precision.
*
* Reverse communication interface for the Implicitly Restarted Arnoldi
* Iteration. For symmetric problems this reduces to a variant of the
* Lanczos method. See the ARPACK site for details.
*
* \param ido Reverse communication flag. Set to 0 first time.
* Upon return with ido=-1 or ido=1 you should calculate
* Y=A*X and recall the routine. Return with ido=2 means
* Y=B*X should be calculated. ipntr[0] is the pointer in
* workd for X, ipntr[1] is the index for Y.
* Return with ido=99 means it finished.
* \param bmat 'I' for standard eigenproblem, 'G' for generalized.
* \param n Order of eigenproblem.
* \param which Which eigenvalues to calculate. 'LA' for largest
* algebraic, 'SA' for smallest algebraic, 'LM' for largest
* magnitude, 'SM' for smallest magnitude, and finally
* 'BE' (both ends) to calculate half from each end of
* the spectrum.
* \param nev Number of eigenvalues to calculate. 0<nev<n.
* \param tol Tolerance. Machine precision of it is 0.
* \param resid Optional starting residual vector at input if info=1,
* otherwise a random one is used. Final residual vector on
* return.
* \param ncv Number of columns in matrix v.
* \param v N*NCV matrix. V contain the Lanczos basis vectors.
* \param ldv Leading dimension of v.
* \param iparam Integer array, size 11. Same contents as arpack.
* \param ipntr Integer array, size 11. Points to starting locations
* in the workd/workl arrays. Same contents as arpack.
* \param workd Single precision work array, length 3*n+4.
* Provide the same array for all calls, and don't touch it.
* IMPORTANT: This is 4 units larger than standard ARPACK!
* \param iwork Integer work array, size 80.
* Provide the same array for all calls, and don't touch it.
* IMPORTANT: New argument compared to standard ARPACK!
* \param workl Single precision work array, length lwork.
* \param lworkl Length of the work array workl. Must be at least ncv*(ncv+8)
* \param info Set info to 0 to use random initial residual vector,
* or to 1 if you provide a one. On output, info=0 means
* normal exit, 1 that max number of iterations was reached,
* and 3 that no shifts could be applied. Negative numbers
* correspond to errors in the arguments provided.
*/
void
F77_FUNC(ssaupd,SSAUPD)(int * ido,
char * bmat,
int * n,
char * which,
int * nev,
float * tol,
float * resid,
int * ncv,
float * v,
int * ldv,
int * iparam,
int * ipntr,
float * workd,
int * iwork,
float * workl,
int * lworkl,
int * info);
/*! \brief Get eigenvalues/vectors after Arnoldi iteration, single prec.
*
* See the ARPACK site for details. You must have finished the interative
* part with ssaupd() before calling this function.
*
* \param rvec 1 if you want eigenvectors, 0 if not.
* \param howmny 'A' if you want all nvec vectors, 'S' if you
* provide a subset selection in select[].
* \param select Integer array, dimension nev. Indices of the
* eigenvectors to calculate. Fortran code means we
* start counting on 1. This array must be given even in
* howmny is 'A'. (Arpack documentation is wrong on this).
* \param d Single precision array, length nev. Eigenvalues.
* \param z Single precision array, n*nev. Eigenvectors.
* \param ldz Leading dimension of z. Normally n.
* \param sigma Shift if iparam[6] is 3,4, or 5. Ignored otherwise.
* \param bmat Provide the same argument as you did to ssaupd()
* \param n Provide the same argument as you did to ssaupd()
* \param which Provide the same argument as you did to ssaupd()
* \param nev Provide the same argument as you did to ssaupd()
* \param tol Provide the same argument as you did to ssaupd()
* \param resid Provide the same argument as you did to ssaupd()
* The array must not be touched between the two function calls!
* \param ncv Provide the same argument as you did to ssaupd()
* \param v Provide the same argument as you did to ssaupd()
* The array must not be touched between the two function calls!
* \param ldv Provide the same argument as you did to ssaupd()
* \param iparam Provide the same argument as you did to ssaupd()
* The array must not be touched between the two function calls!
* \param ipntr Provide the same argument as you did to ssaupd()
* The array must not be touched between the two function calls!
* \param workd Provide the same argument as you did to ssaupd()
* The array must not be touched between the two function calls!
* \param workl Single precision work array, length lwork.
* The array must not be touched between the two function calls!
* \param lworkl Provide the same argument as you did to ssaupd()
* \param info Provide the same argument as you did to ssaupd()
*/
void
F77_FUNC(sseupd,SSEUPD)(int * rvec,
char * howmny,
int * select,
float * d,
float * z,
int * ldz,
float * sigma,
char * bmat,
int * n,
char * which,
int * nev,
float * tol,
float * resid,
int * ncv,
float * v,
int * ldv,
int * iparam,
int * ipntr,
float * workd,
float * workl,
int * lworkl,
int * info);
#endif
|
