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41 #include "visibility.h"
47 * \brief Selected routines from ARPACK
49 * This file contains a subset of ARPACK functions to perform
50 * diagonalization and SVD for sparse matrices in Gromacs.
52 * Consult the main ARPACK site for detailed documentation:
53 * http://www.caam.rice.edu/software/ARPACK/
55 * Below, we just list the options and any specific differences
56 * from ARPACK. The code is essentially the same, but the routines
57 * have been made thread-safe by using extra workspace arrays.
61 /*! \brief Implicitly Restarted Arnoldi Iteration, double precision.
63 * Reverse communication interface for the Implicitly Restarted Arnoldi
64 * Iteration. For symmetric problems this reduces to a variant of the
65 * Lanczos method. See the ARPACK site for details.
67 * \param ido Reverse communication flag. Set to 0 first time.
68 * Upon return with ido=-1 or ido=1 you should calculate
69 * Y=A*X and recall the routine. Return with ido=2 means
70 * Y=B*X should be calculated. ipntr[0] is the pointer in
71 * workd for X, ipntr[1] is the index for Y.
72 * Return with ido=99 means it finished.
73 * \param bmat 'I' for standard eigenproblem, 'G' for generalized.
74 * \param n Order of eigenproblem.
75 * \param which Which eigenvalues to calculate. 'LA' for largest
76 * algebraic, 'SA' for smallest algebraic, 'LM' for largest
77 * magnitude, 'SM' for smallest magnitude, and finally
78 * 'BE' (both ends) to calculate half from each end of
80 * \param nev Number of eigenvalues to calculate. 0<nev<n.
81 * \param tol Tolerance. Machine precision of it is 0.
82 * \param resid Optional starting residual vector at input if info=1,
83 * otherwise a random one is used. Final residual vector on
85 * \param ncv Number of columns in matrix v.
86 * \param v N*NCV matrix. V contain the Lanczos basis vectors.
87 * \param ldv Leading dimension of v.
88 * \param iparam Integer array, size 11. Same contents as arpack.
89 * \param ipntr Integer array, size 11. Points to starting locations
90 * in the workd/workl arrays. Same contents as arpack.
91 * \param workd Double precision work array, length 3*n+4.
92 * Provide the same array for all calls, and don't touch it.
93 * IMPORTANT: This is 4 units larger than standard ARPACK!
94 * \param iwork Integer work array, size 80.
95 * Provide the same array for all calls, and don't touch it.
96 * IMPORTANT: New argument compared to standard ARPACK!
97 * \param workl Double precision work array, length lwork.
98 * \param lworkl Length of the work array workl. Must be at least ncv*(ncv+8)
99 * \param info Set info to 0 to use random initial residual vector,
100 * or to 1 if you provide a one. On output, info=0 means
101 * normal exit, 1 that max number of iterations was reached,
102 * and 3 that no shifts could be applied. Negative numbers
103 * correspond to errors in the arguments provided.
107 F77_FUNC(dsaupd
, DSAUPD
) (int * ido
,
127 /*! \brief Get eigenvalues/vectors after Arnoldi iteration, double prec.
129 * See the ARPACK site for details. You must have finished the interative
130 * part with dsaupd() before calling this function.
132 * \param rvec 1 if you want eigenvectors, 0 if not.
133 * \param howmny 'A' if you want all nvec vectors, 'S' if you
134 * provide a subset selection in select[].
135 * \param select Integer array, dimension nev. Indices of the
136 * eigenvectors to calculate. Fortran code means we
137 * start counting on 1. This array must be given even in
138 * howmny is 'A'. (Arpack documentation is wrong on this).
139 * \param d Double precision array, length nev. Eigenvalues.
140 * \param z Double precision array, n*nev. Eigenvectors.
141 * \param ldz Leading dimension of z. Normally n.
142 * \param sigma Shift if iparam[6] is 3,4, or 5. Ignored otherwise.
143 * \param bmat Provide the same argument as you did to dsaupd()
144 * \param n Provide the same argument as you did to dsaupd()
145 * \param which Provide the same argument as you did to dsaupd()
146 * \param nev Provide the same argument as you did to dsaupd()
147 * \param tol Provide the same argument as you did to dsaupd()
148 * \param resid Provide the same argument as you did to dsaupd()
149 * The array must not be touched between the two function calls!
150 * \param ncv Provide the same argument as you did to dsaupd()
151 * \param v Provide the same argument as you did to dsaupd()
152 * The array must not be touched between the two function calls!
153 * \param ldv Provide the same argument as you did to dsaupd()
154 * \param iparam Provide the same argument as you did to dsaupd()
155 * The array must not be touched between the two function calls!
156 * \param ipntr Provide the same argument as you did to dsaupd()
157 * The array must not be touched between the two function calls!
158 * \param workd Provide the same argument as you did to dsaupd()
159 * The array must not be touched between the two function calls!
160 * \param workl Double precision work array, length lwork.
161 * The array must not be touched between the two function calls!
162 * \param lworkl Provide the same argument as you did to dsaupd()
163 * \param info Provide the same argument as you did to dsaupd()
167 F77_FUNC(dseupd
, DSEUPD
) (int * rvec
,
194 /*! \brief Implicitly Restarted Arnoldi Iteration, single precision.
196 * Reverse communication interface for the Implicitly Restarted Arnoldi
197 * Iteration. For symmetric problems this reduces to a variant of the
198 * Lanczos method. See the ARPACK site for details.
200 * \param ido Reverse communication flag. Set to 0 first time.
201 * Upon return with ido=-1 or ido=1 you should calculate
202 * Y=A*X and recall the routine. Return with ido=2 means
203 * Y=B*X should be calculated. ipntr[0] is the pointer in
204 * workd for X, ipntr[1] is the index for Y.
205 * Return with ido=99 means it finished.
206 * \param bmat 'I' for standard eigenproblem, 'G' for generalized.
207 * \param n Order of eigenproblem.
208 * \param which Which eigenvalues to calculate. 'LA' for largest
209 * algebraic, 'SA' for smallest algebraic, 'LM' for largest
210 * magnitude, 'SM' for smallest magnitude, and finally
211 * 'BE' (both ends) to calculate half from each end of
213 * \param nev Number of eigenvalues to calculate. 0<nev<n.
214 * \param tol Tolerance. Machine precision of it is 0.
215 * \param resid Optional starting residual vector at input if info=1,
216 * otherwise a random one is used. Final residual vector on
218 * \param ncv Number of columns in matrix v.
219 * \param v N*NCV matrix. V contain the Lanczos basis vectors.
220 * \param ldv Leading dimension of v.
221 * \param iparam Integer array, size 11. Same contents as arpack.
222 * \param ipntr Integer array, size 11. Points to starting locations
223 * in the workd/workl arrays. Same contents as arpack.
224 * \param workd Single precision work array, length 3*n+4.
225 * Provide the same array for all calls, and don't touch it.
226 * IMPORTANT: This is 4 units larger than standard ARPACK!
227 * \param iwork Integer work array, size 80.
228 * Provide the same array for all calls, and don't touch it.
229 * IMPORTANT: New argument compared to standard ARPACK!
230 * \param workl Single precision work array, length lwork.
231 * \param lworkl Length of the work array workl. Must be at least ncv*(ncv+8)
232 * \param info Set info to 0 to use random initial residual vector,
233 * or to 1 if you provide a one. On output, info=0 means
234 * normal exit, 1 that max number of iterations was reached,
235 * and 3 that no shifts could be applied. Negative numbers
236 * correspond to errors in the arguments provided.
240 F77_FUNC(ssaupd
, SSAUPD
) (int * ido
,
262 /*! \brief Get eigenvalues/vectors after Arnoldi iteration, single prec.
264 * See the ARPACK site for details. You must have finished the interative
265 * part with ssaupd() before calling this function.
267 * \param rvec 1 if you want eigenvectors, 0 if not.
268 * \param howmny 'A' if you want all nvec vectors, 'S' if you
269 * provide a subset selection in select[].
270 * \param select Integer array, dimension nev. Indices of the
271 * eigenvectors to calculate. Fortran code means we
272 * start counting on 1. This array must be given even in
273 * howmny is 'A'. (Arpack documentation is wrong on this).
274 * \param d Single precision array, length nev. Eigenvalues.
275 * \param z Single precision array, n*nev. Eigenvectors.
276 * \param ldz Leading dimension of z. Normally n.
277 * \param sigma Shift if iparam[6] is 3,4, or 5. Ignored otherwise.
278 * \param bmat Provide the same argument as you did to ssaupd()
279 * \param n Provide the same argument as you did to ssaupd()
280 * \param which Provide the same argument as you did to ssaupd()
281 * \param nev Provide the same argument as you did to ssaupd()
282 * \param tol Provide the same argument as you did to ssaupd()
283 * \param resid Provide the same argument as you did to ssaupd()
284 * The array must not be touched between the two function calls!
285 * \param ncv Provide the same argument as you did to ssaupd()
286 * \param v Provide the same argument as you did to ssaupd()
287 * The array must not be touched between the two function calls!
288 * \param ldv Provide the same argument as you did to ssaupd()
289 * \param iparam Provide the same argument as you did to ssaupd()
290 * The array must not be touched between the two function calls!
291 * \param ipntr Provide the same argument as you did to ssaupd()
292 * The array must not be touched between the two function calls!
293 * \param workd Provide the same argument as you did to ssaupd()
294 * The array must not be touched between the two function calls!
295 * \param workl Single precision work array, length lwork.
296 * The array must not be touched between the two function calls!
297 * \param lworkl Provide the same argument as you did to ssaupd()
298 * \param info Provide the same argument as you did to ssaupd()
302 F77_FUNC(sseupd
, SSEUPD
) (int * rvec
,