2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, by the GROMACS development team, led by
5 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 * others, as listed in the AUTHORS file in the top-level source
7 * directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 #include <types/simple.h>
38 #include "gmx_lapack.h"
39 #include "lapack_limits.h"
43 F77_FUNC(dlagts,DLAGTS)(int *job,
55 double d__1, d__2, d__4, d__5;
58 double ak, eps, temp, pert, absak, sfmin;
68 if (fabs(*job) > 2 || *job == 0) {
82 minval = GMX_DOUBLE_MIN;
93 d__1 = (d__1>d__2) ? d__1 : d__2;
95 *tol = (d__1>d__2) ? d__1 : d__2;
98 for (k = 3; k <= i__1; ++k) {
101 d__4 = (d__4>d__5) ? d__4 : d__5;
102 d__5 = fabs(b[k - 1]);
103 d__4 = (d__4>d__5) ? d__4 : d__5;
104 d__5 = fabs(d__[k - 2]);
105 *tol = (d__4>d__5) ? d__4 : d__5;
108 if (fabs(*tol)<GMX_DOUBLE_MIN) {
114 if (fabs(fabs(*job)-1.0)<GMX_DOUBLE_MIN) {
116 for (k = 2; k <= i__1; ++k) {
117 if (in[k - 1] == 0) {
118 y[k] -= c__[k - 1] * y[k - 1];
122 y[k] = temp - c__[k - 1] * y[k];
126 for (k = *n; k >= 1; --k) {
128 temp = y[k] - b[k] * y[k + 1] - d__[k] * y[k + 2];
129 } else if (k == *n - 1) {
130 temp = y[k] - b[k] * y[k + 1];
138 if (fabs(absak)<GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
145 } else if (fabs(temp) > absak * bignum) {
153 for (k = *n; k >= 1; --k) {
155 temp = y[k] - b[k] * y[k + 1] - d__[k] * y[k + 2];
156 } else if (k == *n - 1) {
157 temp = y[k] - b[k] * y[k + 1];
170 if (fabs(absak)<GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
178 } else if (fabs(temp) > absak * bignum) {
191 for (k = 1; k <= i__1; ++k) {
193 temp = y[k] - b[k - 1] * y[k - 1] - d__[k - 2] * y[k - 2];
195 temp = y[k] - b[k - 1] * y[k - 1];
203 if (fabs(absak)<GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
210 } else if (fabs(temp) > absak * bignum) {
219 for (k = 1; k <= i__1; ++k) {
221 temp = y[k] - b[k - 1] * y[k - 1] - d__[k - 2] * y[k - 2];
223 temp = y[k] - b[k - 1] * y[k - 1];
237 if (fabs(absak)<GMX_DOUBLE_MIN || fabs(temp) * sfmin > absak) {
245 } else if (fabs(temp) > absak * bignum) {
255 for (k = *n; k >= 2; --k) {
256 if (in[k - 1] == 0) {
257 y[k - 1] -= c__[k - 1] * y[k];
261 y[k] = temp - c__[k - 1] * y[k];