/* Main program */ MAIN__(void)
{
/* Initialized data */
static doublereal sfac = 9.765625e-4;
/* Format strings */
static char fmt_99999[] = "(\002 Complex BLAS Test Program Results\002,/"
"1x)";
static char fmt_99998[] = "(\002 ----"
"- PASS -----\002)";
/* Builtin functions */
integer s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
extern /* Subroutine */ int check1_(doublereal *), check2_(doublereal *);
static integer ic;
extern /* Subroutine */ int header_(void);
/* Fortran I/O blocks */
static cilist io___2 = { 0, 6, 0, fmt_99999, 0 };
static cilist io___4 = { 0, 6, 0, fmt_99998, 0 };
/* Test program for the COMPLEX*16 Level 1 BLAS.
Based upon the original BLAS test routine together with:
F06GAF Example Program Text */
s_wsfe(&io___2);
e_wsfe();
for (ic = 1; ic <= 10; ++ic) {
combla_1.icase = ic;
header_();
/* Initialize PASS, INCX, INCY, and MODE for a new case.
The value 9999 for INCX, INCY or MODE will appear in the
detailed output, if any, for cases that do not involve
these parameters. */
combla_1.pass = TRUE_;
combla_1.incx = 9999;
combla_1.incy = 9999;
combla_1.mode = 9999;
if (combla_1.icase <= 5) {
check2_(&sfac);
} else if (combla_1.icase >= 6) {
check1_(&sfac);
}
/* -- Print */
if (combla_1.pass) {
s_wsfe(&io___4);
e_wsfe();
}
/* L20: */
}
s_stop("", (ftnlen)0);
return 0;
} /* MAIN__
void display_information(int sig)
{
print_log(INFO,"\n-----------------------------SERVER iNFO-----------------------------");
print_log(ERROR,"\nCURRENT LOG LEVELS : ERROR");
print_log(WARNING,",WARNING");
print_log(INFO,",INFO");
print_log(DEBUG,",DEBUG");
print_log(INFO,"\nDocument Root : %s",path_root);
print_log(INFO,"\nPort No : %d",port_number);
print_log(INFO,"\nResponse Strategy : %s",strategy_name);
if(strstr(strategy_name,"Fork"))
{
print_log(INFO,"\n---------------------------------------------------------------------\n");
return;
}
if(strcmp(strategy_name,"Thread Pool")==0)
{
print_log(INFO,"\nThread Pool Size : %d",worker_max);
print_log(INFO,"\nWorker Size : %d",buffer_max);
}
print_log(INFO,"\nTotal Requests handled : %d",show_total_requests());
print_log(INFO,"\nTotal amount of data transferred : %d bytes",show_total_size());
s_stop(&total_uptime);
get_time_difference(&total_uptime);
print_log(INFO,"\nTotal uptime : %s",show_time_difference(&total_uptime));
print_log(INFO,"\nTotal time spent serving requets : %s",show_total_time_difference(&requests_time));
print_log(INFO,"\nAvg time spent serving requests : %s",show_average_time(&requests_time,show_total_requests()));
print_log(INFO,"\n---------------------------------------------------------------------\n");
}
/* Subroutine */ int check0_(doublereal *sfac)
{
/* Initialized data */
static doublereal ds1[8] = { .8,.6,.8,-.6,.8,0.,1.,0. };
static doublereal datrue[8] = { .5,.5,.5,-.5,-.5,0.,1.,1. };
static doublereal dbtrue[8] = { 0.,.6,0.,-.6,0.,0.,1.,0. };
static doublereal da1[8] = { .3,.4,-.3,-.4,-.3,0.,0.,1. };
static doublereal db1[8] = { .4,.3,.4,.3,-.4,0.,1.,0. };
static doublereal dc1[8] = { .6,.8,-.6,.8,.6,1.,0.,1. };
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static integer k;
extern /* Subroutine */ int drotg_(doublereal *, doublereal *, doublereal
*, doublereal *), stest1_(doublereal *, doublereal *, doublereal *
, doublereal *);
static doublereal sa, sb, sc, ss;
/* Fortran I/O blocks */
static cilist io___19 = { 0, 6, 0, 0, 0 };
/* Compute true values which cannot be prestored
in decimal notation */
dbtrue[0] = 1.6666666666666667;
dbtrue[2] = -1.6666666666666667;
dbtrue[4] = 1.6666666666666667;
for (k = 1; k <= 8; ++k) {
combla_1.n = k;
if (combla_1.icase == 3) {
if (k > 8) {
goto L40;
}
sa = da1[k - 1];
sb = db1[k - 1];
drotg_(&sa, &sb, &sc, &ss);
stest1_(&sa, &datrue[k - 1], &datrue[k - 1], sfac);
stest1_(&sb, &dbtrue[k - 1], &dbtrue[k - 1], sfac);
stest1_(&sc, &dc1[k - 1], &dc1[k - 1], sfac);
stest1_(&ss, &ds1[k - 1], &ds1[k - 1], sfac);
} else {
s_wsle(&io___19);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK0", (ftnlen)28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L20: */
}
L40:
return 0;
} /* check0_
int __main()
#endif
#if defined(__linux__) || defined(__hppa)
{
#ifdef __linux__
/* Subroutine */ int s_stop();
s_stop("", 0L);
#endif
return(0);
}
/* * *************************************************************************** */
/* Main program */ int MAIN__(void)
{
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Fortran I/O blocks */
static cilist io___1 = { 0, 6, 0, 0, 0 };
s_wsle(&io___1);
do_lio(&c__9, &c__1, "Hello, Word!", (ftnlen)12);
e_wsle();
s_stop("", (ftnlen)0);
return 0;
} /* MAIN__ */
static void manage_single_request(int peer_sfd)
{
s_start(&requests_time);
http_request_t *request = (http_request_t*)malloc(sizeof(http_request_t));
http_response_t *response = (http_response_t*)malloc(sizeof(http_response_t));
strcpy(response->resource_path,path_root);
next_request(peer_sfd, request);
build_response(request, response);
send_response(peer_sfd, response);
clear_responses(response);
free(request);
free(response);
s_stop(&requests_time);
get_time_difference(&requests_time);
}
int/* Main program */ MAIN__()
{
/* System generated locals */
integer i__1;
/* Builtin functions */
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
extern /* Subroutine */ int tnbc_(integer *, integer *, doublereal *,
doublereal *, doublereal *, doublereal *, integer *, U_fp,
doublereal *, doublereal *, integer *);
extern /* Subroutine */ int sfun_(integer *, doublereal *, doublereal *, doublereal *);
doublereal f, g[50];
integer i__, n;
doublereal w[700], x[50];
integer lw;
doublereal up[50];
integer ierror, ipivot[50];
doublereal low[50];
/* DEFINE SUBROUTINE PARAMETERS */
/* N - NUMBER OF VARIABLES */
/* X - INITIAL ESTIMATE OF THE SOLUTION */
/* LOW - LOWER BOUNDS */
/* UP - UPPER BOUNDS */
/* F - ROUGH ESTIMATE OF FUNCTION VALUE AT SOLUTION */
/* LW - DECLARED LENGTH OF THE ARRAY W */
n = 10;
i__1 = n;
for (i__ = 1; i__ <= i__1; ++i__) {
low[i__ - 1] = 0.;
up[i__ - 1] = 6.;
x[i__ - 1] = i__ / (real) (n + 1);
/* L10: */
}
f = 1.;
lw = 700;
tnbc_(&ierror, &n, x, &f, g, w, &lw, (U_fp)sfun_, low, up, ipivot);
s_stop("", (ftnlen)0);
return 0;
} /* MAIN__ */
Subroutine */ int igraphxerbla_(char *srname, integer *info, ftnlen srname_len)
{
/* Format strings */
static char fmt_9999[] = "(\002 ** On entry to \002,a,\002 parameter num"
"ber \002,i2,\002 had \002,\002an illegal value\002)";
/* Builtin functions */
integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
extern integer igraphlen_trim__(char *, ftnlen);
/* Fortran I/O blocks */
static cilist io___1 = { 0, 6, 0, fmt_9999, 0 };
/* -- LAPACK auxiliary routine (version 3.4.0) --
-- LAPACK is a software package provided by Univ. of Tennessee, --
-- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
November 2011
===================================================================== */
s_wsfe(&io___1);
do_fio(&c__1, srname, igraphlen_trim__(srname, srname_len));
do_fio(&c__1, (char *)&(*info), (ftnlen)sizeof(integer));
e_wsfe();
s_stop("", (ftnlen)0);
/* End of XERBLA */
return 0;
} /* igraphxerbla_ */
/* DECK XERHLT */
/* Subroutine */ int xerhlt_(char *messg, ftnlen messg_len)
{
/* ***BEGIN PROLOGUE XERHLT */
/* ***SUBSIDIARY */
/* ***PURPOSE Abort program execution and print error message. */
/* ***LIBRARY SLATEC (XERROR) */
/* ***CATEGORY R3C */
/* ***TYPE ALL (XERHLT-A) */
/* ***KEYWORDS ABORT PROGRAM EXECUTION, ERROR, XERROR */
/* ***AUTHOR Jones, R. E., (SNLA) */
/* ***DESCRIPTION */
/* Abstract */
/* ***Note*** machine dependent routine */
/* XERHLT aborts the execution of the program. */
/* The error message causing the abort is given in the calling */
/* sequence, in case one needs it for printing on a dayfile, */
/* for example. */
/* Description of Parameters */
/* MESSG is as in XERMSG. */
/* ***REFERENCES R. E. Jones and D. K. Kahaner, XERROR, the SLATEC */
/* Error-handling Package, SAND82-0800, Sandia */
/* Laboratories, 1982. */
/* ***ROUTINES CALLED (NONE) */
/* ***REVISION HISTORY (YYMMDD) */
/* 790801 DATE WRITTEN */
/* 861211 REVISION DATE from Version 3.2 */
/* 891214 Prologue converted to Version 4.0 format. (BAB) */
/* 900206 Routine changed from user-callable to subsidiary. (WRB) */
/* 900510 Changed calling sequence to delete length of character */
/* and changed routine name from XERABT to XERHLT. (RWC) */
/* 920501 Reformatted the REFERENCES section. (WRB) */
/* ***END PROLOGUE XERHLT */
/* ***FIRST EXECUTABLE STATEMENT XERHLT */
s_stop("", (ftnlen)0);
return 0;
} /* xerhlt_ */
/* Subroutine */ int paths_()
{
/* Initialized data */
static char type__[10*3+1] = "ANGSTROMS DEGREES DEGREES ";
/* System generated locals */
integer i__1;
doublereal d__1, d__2, d__3, d__4;
/* Builtin functions */
integer i_indx(), s_wsfe(), do_fio(), e_wsfe();
/* Subroutine */ int s_stop();
/* Local variables */
static integer mdfp[20];
static doublereal xdfp[20], delf0, delf1;
static integer i__;
extern /* Subroutine */ int flepo_();
static doublereal funct, rnord, c3, xlast[360], x3, funct1, gd[360];
extern doublereal second_();
extern /* Subroutine */ int dfpsav_();
static doublereal cc1, cc2, cb1, totime, cb2, aconst, bconst, cconst;
extern /* Subroutine */ int writmo_();
static integer lpr;
/* Fortran I/O blocks */
static cilist io___8 = { 0, 6, 0, "(//10X,' RESTARTING AT POINT',I3)", 0 }
;
static cilist io___9 = { 0, 6, 0, "(' ABOUT TO ENTER FLEPO FROM PATH')",
0 };
static cilist io___11 = { 0, 6, 0, "(' OPTIMIZED VALUES OF PARAMETERS, \
INITIAL POINT')", 0 };
static cilist io___14 = { 0, 6, 0, "(1X,16('*****')//17X,'REACTION COORD\
INATE = ' ,F12.4,2X,A10,19X//1X,16('*****'))", 0 };
static cilist io___16 = { 0, 6, 0, "(1X,16('*****')//19X,'REACTION COORD\
INATE = ' ,F12.4,2X,A10,19X//1X,16('*****'))", 0 };
static cilist io___28 = { 0, 6, 0, "(' GEOMETRY TOO UNSTABLE FOR EXTRAPO\
LATION TO BE USED'/ ,' - THE LAST GEOMETRY IS BEING USED TO START THE NEXT' \
,' CALCULATION')", 0 };
/* COMDECK SIZES */
/* *********************************************************************** */
/* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. */
/* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: */
/* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) */
/* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. */
/* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) */
/* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) */
/* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE */
/* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE */
/* *********************************************************************** */
/* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER */
/* *********************************************************************** */
/* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS */
/* NAME DEFINITION */
/* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. */
/* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. */
/* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. */
/* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. */
/* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXHES AREA OF HESSIAN MATRIX */
/* MAXALL LARGER THAN MAXORB OR MAXPAR. */
/* *********************************************************************** */
/* *********************************************************************** */
/* DECK MOPAC */
/* ***** Modified by Jiro Toyoda at 1994-05-25 ***** */
/* COMMON /TIME / TIME0 */
/* ***************************** at 1994-05-25 ***** */
/* *********************************************************************** */
/* PATH FOLLOWS A REACTION COORDINATE. THE REACTION COORDINATE IS ON */
/* ATOM LATOM, AND IS A DISTANCE IF LPARAM=1, */
/* AN ANGLE IF LPARAM=2, */
/* AN DIHEDRALIF LPARAM=3. */
/* *********************************************************************** */
alparm_1.iloop = 1;
if (i_indx(keywrd_1.keywrd, "RESTAR", (ftnlen)241, (ftnlen)6) != 0) {
mdfp[8] = 0;
dfpsav_(&totime, geovar_1.xparam, gd, xlast, &funct1, mdfp, xdfp);
s_wsfe(&io___8);
do_fio(&c__1, (char *)&alparm_1.iloop, (ftnlen)sizeof(integer));
e_wsfe();
}
if (alparm_1.iloop > 1) {
goto L10;
}
s_wsfe(&io___9);
e_wsfe();
timec_1.time0 = second_();
flepo_(geovar_1.xparam, &geovar_1.nvar, &funct);
s_wsfe(&io___11);
e_wsfe();
writmo_(&timec_1.time0, &funct);
timec_1.time0 = second_();
L10:
if (alparm_1.iloop > 2) {
goto L40;
}
geom_1.geo[path_1.lparam + path_1.latom * 3 - 4] = path_1.react[1];
if (alparm_1.iloop == 1) {
alparm_1.x0 = path_1.react[0];
alparm_1.x1 = alparm_1.x0;
alparm_1.x2 = path_1.react[1];
if (alparm_1.x2 < -100.) {
s_stop("", (ftnlen)0);
}
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
alparm_1.alparm[i__ * 3 - 2] = geovar_1.xparam[i__ - 1];
/* L20: */
alparm_1.alparm[i__ * 3 - 3] = geovar_1.xparam[i__ - 1];
}
alparm_1.iloop = 2;
}
flepo_(geovar_1.xparam, &geovar_1.nvar, &funct);
rnord = path_1.react[1];
if (path_1.lparam > 1) {
rnord *= 57.29577951;
}
s_wsfe(&io___14);
do_fio(&c__1, (char *)&rnord, (ftnlen)sizeof(doublereal));
do_fio(&c__1, type__ + (path_1.lparam - 1) * 10, (ftnlen)10);
e_wsfe();
writmo_(&timec_1.time0, &funct);
timec_1.time0 = second_();
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L30: */
alparm_1.alparm[i__ * 3 - 1] = geovar_1.xparam[i__ - 1];
}
/* NOW FOR THE MAIN INTERPOLATION ROUTE */
if (alparm_1.iloop == 2) {
alparm_1.iloop = 3;
}
L40:
lpr = alparm_1.iloop;
for (alparm_1.iloop = lpr; alparm_1.iloop <= 100; ++alparm_1.iloop) {
if (path_1.react[alparm_1.iloop - 1] < -100.) {
return 0;
}
rnord = path_1.react[alparm_1.iloop - 1];
if (path_1.lparam > 1) {
rnord *= 57.29577951;
}
s_wsfe(&io___16);
do_fio(&c__1, (char *)&rnord, (ftnlen)sizeof(doublereal));
do_fio(&c__1, type__ + (path_1.lparam - 1) * 10, (ftnlen)10);
e_wsfe();
x3 = path_1.react[alparm_1.iloop - 1];
/* Computing 2nd power */
d__1 = alparm_1.x0;
/* Computing 2nd power */
d__2 = alparm_1.x1;
/* Computing 2nd power */
d__3 = alparm_1.x1;
/* Computing 2nd power */
d__4 = alparm_1.x2;
c3 = (d__1 * d__1 - d__2 * d__2) * (alparm_1.x1 - alparm_1.x2) - (
d__3 * d__3 - d__4 * d__4) * (alparm_1.x0 - alparm_1.x1);
/* WRITE(6,'('' C3:'',F13.7)')C3 */
if (abs(c3) < 1e-8) {
/* WE USE A LINEAR INTERPOLATION */
cc1 = 0.;
cc2 = 0.;
} else {
/* WE DO A QUADRATIC INTERPOLATION */
cc1 = (alparm_1.x1 - alparm_1.x2) / c3;
cc2 = (alparm_1.x0 - alparm_1.x1) / c3;
}
cb1 = 1. / (alparm_1.x1 - alparm_1.x2);
/* Computing 2nd power */
d__1 = alparm_1.x1;
/* Computing 2nd power */
d__2 = alparm_1.x2;
cb2 = (d__1 * d__1 - d__2 * d__2) * cb1;
/* NOW TO CALCULATE THE INTERPOLATED COORDINATES */
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
delf0 = alparm_1.alparm[i__ * 3 - 3] - alparm_1.alparm[i__ * 3 -
2];
delf1 = alparm_1.alparm[i__ * 3 - 2] - alparm_1.alparm[i__ * 3 -
1];
aconst = cc1 * delf0 - cc2 * delf1;
bconst = cb1 * delf1 - aconst * cb2;
/* Computing 2nd power */
d__1 = alparm_1.x2;
cconst = alparm_1.alparm[i__ * 3 - 1] - bconst * alparm_1.x2 -
aconst * (d__1 * d__1);
/* Computing 2nd power */
d__1 = x3;
geovar_1.xparam[i__ - 1] = cconst + bconst * x3 + aconst * (d__1 *
d__1);
alparm_1.alparm[i__ * 3 - 3] = alparm_1.alparm[i__ * 3 - 2];
/* L50: */
alparm_1.alparm[i__ * 3 - 2] = alparm_1.alparm[i__ * 3 - 1];
}
/* NOW TO CHECK THAT THE GUESSED GEOMETRY IS NOT TOO ABSURD */
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L60: */
if ((d__1 = geovar_1.xparam[i__ - 1] - alparm_1.alparm[i__ * 3 -
1], abs(d__1)) > (float).2) {
goto L70;
}
}
goto L90;
L70:
s_wsfe(&io___28);
e_wsfe();
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L80: */
geovar_1.xparam[i__ - 1] = alparm_1.alparm[i__ * 3 - 1];
}
L90:
alparm_1.x0 = alparm_1.x1;
alparm_1.x1 = alparm_1.x2;
alparm_1.x2 = x3;
geom_1.geo[path_1.lparam + path_1.latom * 3 - 4] = path_1.react[
alparm_1.iloop - 1];
flepo_(geovar_1.xparam, &geovar_1.nvar, &funct);
writmo_(&timec_1.time0, &funct);
timec_1.time0 = second_();
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L100: */
alparm_1.alparm[i__ * 3 - 1] = geovar_1.xparam[i__ - 1];
}
/* L110: */
}
} /* paths_ */
/* ----------------------------------------------------------------------| */
/* Subroutine */ int zgexpv(integer *n, integer *m, doublereal *t,
doublecomplex *v, doublecomplex *w, doublereal *tol, doublereal *
anorm, doublecomplex *wsp, integer *lwsp, integer *iwsp, integer *
liwsp, S_fp matvec, void *matvecdata, integer *itrace, integer *iflag)
{
/* System generated locals */
integer i__1, i__2, i__3;
doublereal d__1;
complex q__1;
doublecomplex z__1;
/* Builtin functions */
/* Subroutine */ int s_stop(char *, ftnlen);
double sqrt(doublereal), d_sign(doublereal *, doublereal *), pow_di(
doublereal *, integer *), pow_dd(doublereal *, doublereal *),
d_lg10(doublereal *);
integer i_dnnt(doublereal *);
double d_int(doublereal *);
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle();
double z_abs(doublecomplex *);
/* Local variables */
static integer ibrkflag;
static doublereal step_min__, step_max__;
static integer i__, j;
static doublereal break_tol__;
static integer k1;
static doublereal p1, p2, p3;
static integer ih, mh, iv, ns, mx;
static doublereal xm;
static integer j1v;
static doublecomplex hij;
static doublereal sgn, eps, hj1j, sqr1, beta, hump;
static integer ifree, lfree;
static doublereal t_old__;
static integer iexph;
static doublereal t_new__;
static integer nexph;
extern /* Double Complex */ VOID zdotc_(doublecomplex *, integer *,
doublecomplex *, integer *, doublecomplex *, integer *);
static doublereal t_now__;
extern /* Subroutine */ int zgemv_(char *, integer *, integer *,
doublecomplex *, doublecomplex *, integer *, doublecomplex *,
integer *, doublecomplex *, doublecomplex *, integer *, ftnlen);
static integer nstep;
static doublereal t_out__;
static integer nmult;
static doublereal vnorm;
extern /* Subroutine */ int zcopy_(integer *, doublecomplex *, integer *,
doublecomplex *, integer *), zaxpy_(integer *, doublecomplex *,
doublecomplex *, integer *, doublecomplex *, integer *);
extern doublereal dznrm2_(integer *, doublecomplex *, integer *);
static integer nscale;
static doublereal rndoff;
extern /* Subroutine */ int zdscal_(integer *, doublereal *,
doublecomplex *, integer *), zgpadm_(integer *, integer *,
doublereal *, doublecomplex *, integer *, doublecomplex *,
integer *, integer *, integer *, integer *, integer *), znchbv_(
integer *, doublereal *, doublecomplex *, integer *,
doublecomplex *, doublecomplex *);
static doublereal t_step__, avnorm;
static integer ireject;
static doublereal err_loc__;
static integer nreject, mbrkdwn;
static doublereal tbrkdwn, s_error__, x_error__;
/* Fortran I/O blocks */
static cilist io___40 = { 0, 6, 0, 0, 0 };
static cilist io___48 = { 0, 6, 0, 0, 0 };
static cilist io___49 = { 0, 6, 0, 0, 0 };
static cilist io___50 = { 0, 6, 0, 0, 0 };
static cilist io___51 = { 0, 6, 0, 0, 0 };
static cilist io___52 = { 0, 6, 0, 0, 0 };
static cilist io___53 = { 0, 6, 0, 0, 0 };
static cilist io___54 = { 0, 6, 0, 0, 0 };
static cilist io___55 = { 0, 6, 0, 0, 0 };
static cilist io___56 = { 0, 6, 0, 0, 0 };
static cilist io___57 = { 0, 6, 0, 0, 0 };
static cilist io___58 = { 0, 6, 0, 0, 0 };
static cilist io___59 = { 0, 6, 0, 0, 0 };
/* -----Purpose----------------------------------------------------------| */
/* --- ZGEXPV computes w = exp(t*A)*v */
/* for a Zomplex (i.e., complex double precision) matrix A */
/* It does not compute the matrix exponential in isolation but */
/* instead, it computes directly the action of the exponential */
/* operator on the operand vector. This way of doing so allows */
/* for addressing large sparse problems. */
/* The method used is based on Krylov subspace projection */
/* techniques and the matrix under consideration interacts only */
/* via the external routine `matvec' performing the matrix-vector */
/* product (matrix-free method). */
/* -----Arguments--------------------------------------------------------| */
/* n : (input) order of the principal matrix A. */
/* m : (input) maximum size for the Krylov basis. */
/* t : (input) time at wich the solution is needed (can be < 0). */
/* v(n) : (input) given operand vector. */
/* w(n) : (output) computed approximation of exp(t*A)*v. */
/* tol : (input/output) the requested accuracy tolerance on w. */
/* If on input tol=0.0d0 or tol is too small (tol.le.eps) */
/* the internal value sqrt(eps) is used, and tol is set to */
/* sqrt(eps) on output (`eps' denotes the machine epsilon). */
/* (`Happy breakdown' is assumed if h(j+1,j) .le. anorm*tol) */
/* anorm : (input) an approximation of some norm of A. */
/* wsp(lwsp): (workspace) lwsp .ge. n*(m+1)+n+(m+2)^2+4*(m+2)^2+ideg+1 */
/* +---------+-------+---------------+ */
/* (actually, ideg=6) V H wsp for PADE */
/* iwsp(liwsp): (workspace) liwsp .ge. m+2 */
/* matvec : external subroutine for matrix-vector multiplication. */
/* synopsis: matvec( x, y ) */
/* complex*16 x(*), y(*) */
/* computes: y(1:n) <- A*x(1:n) */
/* where A is the principal matrix. */
/* itrace : (input) running mode. 0=silent, 1=print step-by-step info */
/* iflag : (output) exit flag. */
/* <0 - bad input arguments */
/* 0 - no problem */
/* 1 - maximum number of steps reached without convergence */
/* 2 - requested tolerance was too high */
/* -----Accounts on the computation--------------------------------------| */
/* Upon exit, an interested user may retrieve accounts on the */
/* computations. They are located in the workspace arrays wsp and */
/* iwsp as indicated below: */
/* location mnemonic description */
/* -----------------------------------------------------------------| */
/* iwsp(1) = nmult, number of matrix-vector multiplications used */
/* iwsp(2) = nexph, number of Hessenberg matrix exponential evaluated */
/* iwsp(3) = nscale, number of repeated squaring involved in Pade */
/* iwsp(4) = nstep, number of integration steps used up to completion */
/* iwsp(5) = nreject, number of rejected step-sizes */
/* iwsp(6) = ibrkflag, set to 1 if `happy breakdown' and 0 otherwise */
/* iwsp(7) = mbrkdwn, if `happy brkdown', basis-size when it occured */
/* -----------------------------------------------------------------| */
/* wsp(1) = step_min, minimum step-size used during integration */
/* wsp(2) = step_max, maximum step-size used during integration */
/* wsp(3) = x_round, maximum among all roundoff errors (lower bound) */
/* wsp(4) = s_round, sum of roundoff errors (lower bound) */
/* wsp(5) = x_error, maximum among all local truncation errors */
/* wsp(6) = s_error, global sum of local truncation errors */
/* wsp(7) = tbrkdwn, if `happy breakdown', time when it occured */
/* wsp(8) = t_now, integration domain successfully covered */
/* wsp(9) = hump, i.e., max||exp(sA)||, s in [0,t] (or [t,0] if t<0) */
/* wsp(10) = ||w||/||v||, scaled norm of the solution w. */
/* -----------------------------------------------------------------| */
/* The `hump' is a measure of the conditioning of the problem. The */
/* matrix exponential is well-conditioned if hump = 1, whereas it is */
/* poorly-conditioned if hump >> 1. However the solution can still be */
/* relatively fairly accurate even when the hump is large (the hump */
/* is an upper bound), especially when the hump and the scaled norm */
/* of w [this is also computed and returned in wsp(10)] are of the */
/* same order of magnitude (further details in reference below). */
/* ----------------------------------------------------------------------| */
/* -----The following parameters may also be adjusted herein-------------| */
/* mxstep : maximum allowable number of integration steps. */
/* The value 0 means an infinite number of steps. */
/* mxreject: maximum allowable number of rejections at each step. */
/* The value 0 means an infinite number of rejections. */
/* ideg : the Pade approximation of type (ideg,ideg) is used as */
/* an approximation to exp(H). The value 0 switches to the */
/* uniform rational Chebyshev approximation of type (14,14) */
/* delta : local truncation error `safety factor' */
/* gamma : stepsize `shrinking factor' */
/* ----------------------------------------------------------------------| */
/* Roger B. Sidje ([email protected]) */
/* EXPOKIT: Software Package for Computing Matrix Exponentials. */
/* ACM - Transactions On Mathematical Software, 24(1):130-156, 1998 */
/* ----------------------------------------------------------------------| */
/* --- check restrictions on input parameters ... */
/* Parameter adjustments */
--w;
--v;
--wsp;
--iwsp;
/* Function Body */
*iflag = 0;
/* Computing 2nd power */
i__1 = *m + 2;
if (*lwsp < *n * (*m + 2) + i__1 * i__1 * 5 + 7) {
*iflag = -1;
}
if (*liwsp < *m + 2) {
*iflag = -2;
}
if (*m >= *n || *m <= 0) {
*iflag = -3;
}
if (*iflag != 0) {
s_stop("bad sizes (in input of ZGEXPV)", (ftnlen)30);
}
/* --- initialisations ... */
k1 = 2;
mh = *m + 2;
iv = 1;
ih = iv + *n * (*m + 1) + *n;
ifree = ih + mh * mh;
lfree = *lwsp - ifree + 1;
ibrkflag = 0;
mbrkdwn = *m;
nmult = 0;
nreject = 0;
nexph = 0;
nscale = 0;
t_out__ = abs(*t);
tbrkdwn = 0.;
step_min__ = t_out__;
step_max__ = 0.;
nstep = 0;
s_error__ = 0.;
x_error__ = 0.;
t_now__ = 0.;
t_new__ = 0.;
p1 = 1.3333333333333333;
L1:
p2 = p1 - 1.;
p3 = p2 + p2 + p2;
eps = (d__1 = p3 - 1., abs(d__1));
if (eps == 0.) {
goto L1;
}
if (*tol <= eps) {
*tol = sqrt(eps);
}
rndoff = eps * *anorm;
break_tol__ = 1e-7;
/* >>> break_tol = tol */
/* >>> break_tol = anorm*tol */
sgn = d_sign(&c_b6, t);
zcopy_(n, &v[1], &c__1, &w[1], &c__1);
beta = dznrm2_(n, &w[1], &c__1);
vnorm = beta;
hump = beta;
/* --- obtain the very first stepsize ... */
sqr1 = sqrt(.1);
xm = 1. / (doublereal) (*m);
d__1 = (*m + 1) / 2.72;
i__1 = *m + 1;
p2 = *tol * pow_di(&d__1, &i__1) * sqrt((*m + 1) * 6.2800000000000002);
d__1 = p2 / (beta * 4. * *anorm);
t_new__ = 1. / *anorm * pow_dd(&d__1, &xm);
d__1 = d_lg10(&t_new__) - sqr1;
i__1 = i_dnnt(&d__1) - 1;
p1 = pow_di(&c_b10, &i__1);
d__1 = t_new__ / p1 + .55;
t_new__ = d_int(&d__1) * p1;
/* --- step-by-step integration ... */
L100:
if (t_now__ >= t_out__) {
goto L500;
}
++nstep;
/* Computing MIN */
d__1 = t_out__ - t_now__;
t_step__ = min(d__1,t_new__);
p1 = 1. / beta;
i__1 = *n;
for (i__ = 1; i__ <= i__1; ++i__) {
i__2 = iv + i__ - 1;
i__3 = i__;
z__1.r = p1 * w[i__3].r, z__1.i = p1 * w[i__3].i;
wsp[i__2].r = z__1.r, wsp[i__2].i = z__1.i;
}
i__1 = mh * mh;
for (i__ = 1; i__ <= i__1; ++i__) {
i__2 = ih + i__ - 1;
wsp[i__2].r = 0., wsp[i__2].i = 0.;
}
/* --- Arnoldi loop ... */
j1v = iv + *n;
i__1 = *m;
for (j = 1; j <= i__1; ++j) {
++nmult;
(*matvec)(matvecdata, &wsp[j1v - *n], &wsp[j1v]);
i__2 = j;
for (i__ = 1; i__ <= i__2; ++i__) {
zdotc_(&z__1, n, &wsp[iv + (i__ - 1) * *n], &c__1, &wsp[j1v], &
c__1);
hij.r = z__1.r, hij.i = z__1.i;
z__1.r = -hij.r, z__1.i = -hij.i;
zaxpy_(n, &z__1, &wsp[iv + (i__ - 1) * *n], &c__1, &wsp[j1v], &
c__1);
i__3 = ih + (j - 1) * mh + i__ - 1;
wsp[i__3].r = hij.r, wsp[i__3].i = hij.i;
}
hj1j = dznrm2_(n, &wsp[j1v], &c__1);
/* --- if `happy breakdown' go straightforward at the end ... */
if (hj1j <= break_tol__) {
s_wsle(&io___40);
do_lio(&c__9, &c__1, "happy breakdown: mbrkdwn =", (ftnlen)26);
do_lio(&c__3, &c__1, (char *)&j, (ftnlen)sizeof(integer));
do_lio(&c__9, &c__1, " h =", (ftnlen)4);
do_lio(&c__5, &c__1, (char *)&hj1j, (ftnlen)sizeof(doublereal));
e_wsle();
k1 = 0;
ibrkflag = 1;
mbrkdwn = j;
tbrkdwn = t_now__;
t_step__ = t_out__ - t_now__;
goto L300;
}
i__2 = ih + (j - 1) * mh + j;
q__1.r = hj1j, q__1.i = (float)0.;
wsp[i__2].r = q__1.r, wsp[i__2].i = q__1.i;
d__1 = 1. / hj1j;
zdscal_(n, &d__1, &wsp[j1v], &c__1);
j1v += *n;
/* L200: */
}
++nmult;
(*matvec)(matvecdata, &wsp[j1v - *n], &wsp[j1v]);
avnorm = dznrm2_(n, &wsp[j1v], &c__1);
/* --- set 1 for the 2-corrected scheme ... */
L300:
i__1 = ih + *m * mh + *m + 1;
wsp[i__1].r = 1., wsp[i__1].i = 0.;
/* --- loop while ireject<mxreject until the tolerance is reached ... */
ireject = 0;
L401:
/* --- compute w = beta*V*exp(t_step*H)*e1 ... */
++nexph;
mx = mbrkdwn + k1;
if (TRUE_) {
/* --- irreducible rational Pade approximation ... */
d__1 = sgn * t_step__;
zgpadm_(&c__6, &mx, &d__1, &wsp[ih], &mh, &wsp[ifree], &lfree, &iwsp[
1], &iexph, &ns, iflag);
iexph = ifree + iexph - 1;
nscale += ns;
} else {
/* --- uniform rational Chebyshev approximation ... */
iexph = ifree;
i__1 = mx;
for (i__ = 1; i__ <= i__1; ++i__) {
i__2 = iexph + i__ - 1;
wsp[i__2].r = 0., wsp[i__2].i = 0.;
}
i__1 = iexph;
wsp[i__1].r = 1., wsp[i__1].i = 0.;
d__1 = sgn * t_step__;
znchbv_(&mx, &d__1, &wsp[ih], &mh, &wsp[iexph], &wsp[ifree + mx]);
}
/* L402: */
/* --- error estimate ... */
if (k1 == 0) {
err_loc__ = *tol;
} else {
p1 = z_abs(&wsp[iexph + *m]) * beta;
p2 = z_abs(&wsp[iexph + *m + 1]) * beta * avnorm;
if (p1 > p2 * 10.) {
err_loc__ = p2;
xm = 1. / (doublereal) (*m);
} else if (p1 > p2) {
err_loc__ = p1 * p2 / (p1 - p2);
xm = 1. / (doublereal) (*m);
} else {
err_loc__ = p1;
xm = 1. / (doublereal) (*m - 1);
}
}
/* --- reject the step-size if the error is not acceptable ... */
if (k1 != 0 && err_loc__ > t_step__ * 1.2 * *tol) {
t_old__ = t_step__;
d__1 = t_step__ * *tol / err_loc__;
t_step__ = t_step__ * .9 * pow_dd(&d__1, &xm);
d__1 = d_lg10(&t_step__) - sqr1;
i__1 = i_dnnt(&d__1) - 1;
p1 = pow_di(&c_b10, &i__1);
d__1 = t_step__ / p1 + .55;
t_step__ = d_int(&d__1) * p1;
if (*itrace != 0) {
s_wsle(&io___48);
do_lio(&c__9, &c__1, "t_step =", (ftnlen)8);
do_lio(&c__5, &c__1, (char *)&t_old__, (ftnlen)sizeof(doublereal))
;
e_wsle();
s_wsle(&io___49);
do_lio(&c__9, &c__1, "err_loc =", (ftnlen)9);
do_lio(&c__5, &c__1, (char *)&err_loc__, (ftnlen)sizeof(
doublereal));
e_wsle();
s_wsle(&io___50);
do_lio(&c__9, &c__1, "err_required =", (ftnlen)14);
d__1 = t_old__ * 1.2 * *tol;
do_lio(&c__5, &c__1, (char *)&d__1, (ftnlen)sizeof(doublereal));
e_wsle();
s_wsle(&io___51);
do_lio(&c__9, &c__1, "stepsize rejected, stepping down to:", (
ftnlen)36);
do_lio(&c__5, &c__1, (char *)&t_step__, (ftnlen)sizeof(doublereal)
);
e_wsle();
}
++ireject;
++nreject;
if (FALSE_) {
s_wsle(&io___52);
do_lio(&c__9, &c__1, "Failure in ZGEXPV: ---", (ftnlen)22);
e_wsle();
s_wsle(&io___53);
do_lio(&c__9, &c__1, "The requested tolerance is too high.", (
ftnlen)36);
e_wsle();
s_wsle(&io___54);
do_lio(&c__9, &c__1, "Rerun with a smaller value.", (ftnlen)27);
e_wsle();
*iflag = 2;
return 0;
}
goto L401;
}
/* --- now update w = beta*V*exp(t_step*H)*e1 and the hump ... */
/* Computing MAX */
i__1 = 0, i__2 = k1 - 1;
mx = mbrkdwn + max(i__1,i__2);
q__1.r = beta, q__1.i = (float)0.;
hij.r = q__1.r, hij.i = q__1.i;
zgemv_("n", n, &mx, &hij, &wsp[iv], n, &wsp[iexph], &c__1, &c_b1, &w[1], &
c__1, (ftnlen)1);
beta = dznrm2_(n, &w[1], &c__1);
hump = max(hump,beta);
/* --- suggested value for the next stepsize ... */
d__1 = t_step__ * *tol / err_loc__;
t_new__ = t_step__ * .9 * pow_dd(&d__1, &xm);
d__1 = d_lg10(&t_new__) - sqr1;
i__1 = i_dnnt(&d__1) - 1;
p1 = pow_di(&c_b10, &i__1);
d__1 = t_new__ / p1 + .55;
t_new__ = d_int(&d__1) * p1;
err_loc__ = max(err_loc__,rndoff);
/* --- update the time covered ... */
t_now__ += t_step__;
/* --- display and keep some information ... */
if (*itrace != 0) {
s_wsle(&io___55);
do_lio(&c__9, &c__1, "integration", (ftnlen)11);
do_lio(&c__3, &c__1, (char *)&nstep, (ftnlen)sizeof(integer));
do_lio(&c__9, &c__1, "---------------------------------", (ftnlen)33);
e_wsle();
s_wsle(&io___56);
do_lio(&c__9, &c__1, "scale-square =", (ftnlen)14);
do_lio(&c__3, &c__1, (char *)&ns, (ftnlen)sizeof(integer));
e_wsle();
s_wsle(&io___57);
do_lio(&c__9, &c__1, "step_size =", (ftnlen)11);
do_lio(&c__5, &c__1, (char *)&t_step__, (ftnlen)sizeof(doublereal));
e_wsle();
s_wsle(&io___58);
do_lio(&c__9, &c__1, "err_loc =", (ftnlen)11);
do_lio(&c__5, &c__1, (char *)&err_loc__, (ftnlen)sizeof(doublereal));
e_wsle();
s_wsle(&io___59);
do_lio(&c__9, &c__1, "next_step =", (ftnlen)11);
do_lio(&c__5, &c__1, (char *)&t_new__, (ftnlen)sizeof(doublereal));
e_wsle();
}
step_min__ = min(step_min__,t_step__);
step_max__ = max(step_max__,t_step__);
s_error__ += err_loc__;
x_error__ = max(x_error__,err_loc__);
if (nstep < 500) {
goto L100;
}
*iflag = 1;
L500:
iwsp[1] = nmult;
iwsp[2] = nexph;
iwsp[3] = nscale;
iwsp[4] = nstep;
iwsp[5] = nreject;
iwsp[6] = ibrkflag;
iwsp[7] = mbrkdwn;
q__1.r = step_min__, q__1.i = (float)0.;
wsp[1].r = q__1.r, wsp[1].i = q__1.i;
q__1.r = step_max__, q__1.i = (float)0.;
wsp[2].r = q__1.r, wsp[2].i = q__1.i;
wsp[3].r = (float)0., wsp[3].i = (float)0.;
wsp[4].r = (float)0., wsp[4].i = (float)0.;
q__1.r = x_error__, q__1.i = (float)0.;
wsp[5].r = q__1.r, wsp[5].i = q__1.i;
q__1.r = s_error__, q__1.i = (float)0.;
wsp[6].r = q__1.r, wsp[6].i = q__1.i;
q__1.r = tbrkdwn, q__1.i = (float)0.;
wsp[7].r = q__1.r, wsp[7].i = q__1.i;
d__1 = sgn * t_now__;
q__1.r = d__1, q__1.i = (float)0.;
wsp[8].r = q__1.r, wsp[8].i = q__1.i;
d__1 = hump / vnorm;
q__1.r = d__1, q__1.i = (float)0.;
wsp[9].r = q__1.r, wsp[9].i = q__1.i;
d__1 = beta / vnorm;
q__1.r = d__1, q__1.i = (float)0.;
wsp[10].r = q__1.r, wsp[10].i = q__1.i;
return 0;
} /* zgexpv_ */
/* $Procedure VERSION ( Print library version information ) */
/* Main program */ MAIN__(void)
{
/* System generated locals */
address a__1[2], a__2[4];
integer i__1[2], i__2, i__3[4], i__4;
doublereal d__1;
char ch__1[25], ch__2[99];
/* Builtin functions */
/* Subroutine */ int s_cat(char *, char **, integer *, integer *, ftnlen),
s_copy(char *, char *, ftnlen, ftnlen);
integer s_rnge(char *, integer, char *, integer);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
char line[80], vrsn[6];
extern /* Subroutine */ int zzplatfm_(char *, char *, ftnlen, ftnlen);
integer i__;
extern /* Subroutine */ int ucase_(char *, char *, ftnlen, ftnlen);
extern doublereal dpmin_(void);
extern /* Subroutine */ int repmd_(char *, char *, doublereal *, integer *
, char *, ftnlen, ftnlen, ftnlen);
extern doublereal dpmax_(void);
char fform[80];
extern /* Subroutine */ int repmi_(char *, char *, integer *, char *,
ftnlen, ftnlen, ftnlen);
char cmplr[80];
extern integer wdcnt_(char *, ftnlen);
char tform[80];
extern integer rtrim_(char *, ftnlen);
char os[80];
extern /* Subroutine */ int getcml_(char *, ftnlen), byebye_(char *,
ftnlen);
extern integer intmin_(void), intmax_(void);
char linout[80*6];
extern /* Subroutine */ int tostdo_(char *, ftnlen), tkvrsn_(char *, char
*, ftnlen, ftnlen);
extern integer pos_(char *, char *, integer *, ftnlen, ftnlen);
char sys[80];
/* $ Abstract */
/* This program prints to standard output the current SPICE */
/* distribution version number, hardware system ID, operating */
/* system ID, compiler name, the format of double precision */
/* numbers for the hardware architecture, and the max and min */
/* values for double precision and integer numbers. */
/* $ Disclaimer */
/* THIS SOFTWARE AND ANY RELATED MATERIALS WERE CREATED BY THE */
/* CALIFORNIA INSTITUTE OF TECHNOLOGY (CALTECH) UNDER A U.S. */
/* GOVERNMENT CONTRACT WITH THE NATIONAL AERONAUTICS AND SPACE */
/* ADMINISTRATION (NASA). THE SOFTWARE IS TECHNOLOGY AND SOFTWARE */
/* PUBLICLY AVAILABLE UNDER U.S. EXPORT LAWS AND IS PROVIDED "AS-IS" */
/* TO THE RECIPIENT WITHOUT WARRANTY OF ANY KIND, INCLUDING ANY */
/* WARRANTIES OF PERFORMANCE OR MERCHANTABILITY OR FITNESS FOR A */
/* PARTICULAR USE OR PURPOSE (AS SET FORTH IN UNITED STATES UCC */
/* SECTIONS 2312-2313) OR FOR ANY PURPOSE WHATSOEVER, FOR THE */
/* SOFTWARE AND RELATED MATERIALS, HOWEVER USED. */
/* IN NO EVENT SHALL CALTECH, ITS JET PROPULSION LABORATORY, OR NASA */
/* BE LIABLE FOR ANY DAMAGES AND/OR COSTS, INCLUDING, BUT NOT */
/* LIMITED TO, INCIDENTAL OR CONSEQUENTIAL DAMAGES OF ANY KIND, */
/* INCLUDING ECONOMIC DAMAGE OR INJURY TO PROPERTY AND LOST PROFITS, */
/* REGARDLESS OF WHETHER CALTECH, JPL, OR NASA BE ADVISED, HAVE */
/* REASON TO KNOW, OR, IN FACT, SHALL KNOW OF THE POSSIBILITY. */
/* RECIPIENT BEARS ALL RISK RELATING TO QUALITY AND PERFORMANCE OF */
/* THE SOFTWARE AND ANY RELATED MATERIALS, AND AGREES TO INDEMNIFY */
/* CALTECH AND NASA FOR ALL THIRD-PARTY CLAIMS RESULTING FROM THE */
/* ACTIONS OF RECIPIENT IN THE USE OF THE SOFTWARE. */
/* $ Required_Reading */
/* None. */
/* $ Keyword */
/* VERSION */
/* UTILITY */
/* $ Parameters */
/* LINELN length of line output string, set to 80. */
/* DATEID update version time string, set to 20. */
/* $ Exceptions */
/* None. */
/* $ Files */
/* None. */
/* $ Particulars */
/* The version utility may use 3 different command line arguments. */
/* The default (no arguments) returns the Toolkit version string. */
/* Usage: $ version [OPTION] */
/* $ Description */
/* None. */
/* $ Examples */
/* Default behavior: */
/* $ version */
/* N0051 */
/* Display all (-a) information: */
/* $version -a */
/* Toolkit version : N0051 */
/* System : PC */
/* Operating System : LINUX */
/* Compiler : LINUX G77 */
/* File Format : LTL-IEEE */
/* MAX DP : 1.7976931348623E+308 */
/* MIN DP : -1.7976931348623E+308 */
/* MAX INT : 2147483647 */
/* MIN INT : -2147483647 */
/* Display version (-v) information: */
/* $version -v */
/* Version Utility for SPICE Toolkit edition N0051, */
/* last update: 1.1.0, 05-OCT-2001 */
/* Display help (-h) information: */
/* $version -h */
/* Usage: version [OPTION] */
/* no arguments output only the SPICE toolkit version string. */
/* -a(ll) output all environment variables; SPICE toolkit */
/* version, system ID, operating system, compiler, */
/* binary file format, max and min values for */
/* double precision and integer numbers. */
/* -v(ersion) output the version of the utility. */
/* $ Restrictions */
/* None. */
/* $ Literature_References */
/* None. */
/* $ Author_and_Institution */
/* W.L. Taber (JPL) */
/* F.S. Turner (JPL) */
/* E.D. Wright (JPL) */
/* $ Version */
/* SPICELIB Version 1.1.0 26-SEP-2001 (FST) (EDW) */
/* Added TEXT_FORMAT output. */
/* Included options for SYSTEM, O/S, COMPILER, FILE_FORMAT, */
/* max/min DPs & integers, outputs, version, and help. */
/* Added proper SPICE header. */
/* SPICELIB Version 1.0.0 13-NOV-2001 (WLT) */
/* First version, Thu NOV 13 10:04:41 PST 1997 W.L. Taber */
/* -& */
/* SPICELIB functions. */
/* Local Parameters. */
/* Local Variables. */
/* Get command line. */
getcml_(line, (ftnlen)80);
ucase_(line, line, (ftnlen)80, (ftnlen)80);
tkvrsn_("TOOLKIT", vrsn, (ftnlen)7, (ftnlen)6);
/* Parse the command line for arguments. Appropriately respond. */
if (wdcnt_(line, (ftnlen)80) == 0) {
/* No arguments, default to the toolkit version string. */
tostdo_(vrsn, rtrim_(vrsn, (ftnlen)6));
} else if (pos_(line, "-A", &c__1, (ftnlen)80, (ftnlen)2) == 1) {
/* All. Output everything. */
tostdo_(" ", (ftnlen)1);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "Toolkit version : ";
i__1[1] = 6, a__1[1] = vrsn;
s_cat(ch__1, a__1, i__1, &c__2, (ftnlen)25);
tostdo_(ch__1, (ftnlen)25);
zzplatfm_("SYSTEM", sys, (ftnlen)6, (ftnlen)80);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "System : ";
i__1[1] = 80, a__1[1] = sys;
s_cat(ch__2, a__1, i__1, &c__2, (ftnlen)99);
tostdo_(ch__2, (ftnlen)99);
zzplatfm_("O/S", os, (ftnlen)3, (ftnlen)80);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "Operating System : ";
i__1[1] = 80, a__1[1] = os;
s_cat(ch__2, a__1, i__1, &c__2, (ftnlen)99);
tostdo_(ch__2, (ftnlen)99);
zzplatfm_("COMPILER", cmplr, (ftnlen)8, (ftnlen)80);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "Compiler : ";
i__1[1] = 80, a__1[1] = cmplr;
s_cat(ch__2, a__1, i__1, &c__2, (ftnlen)99);
tostdo_(ch__2, (ftnlen)99);
zzplatfm_("FILE_FORMAT", fform, (ftnlen)11, (ftnlen)80);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "File Format : ";
i__1[1] = 80, a__1[1] = fform;
s_cat(ch__2, a__1, i__1, &c__2, (ftnlen)99);
tostdo_(ch__2, (ftnlen)99);
zzplatfm_("TEXT_FORMAT", tform, (ftnlen)11, (ftnlen)80);
/* Writing concatenation */
i__1[0] = 19, a__1[0] = "Text File Format : ";
i__1[1] = 80, a__1[1] = tform;
s_cat(ch__2, a__1, i__1, &c__2, (ftnlen)99);
tostdo_(ch__2, (ftnlen)99);
s_copy(linout, "MAX DP : #", (ftnlen)80, (ftnlen)21);
d__1 = dpmax_();
repmd_(linout, "#", &d__1, &c__23, linout, (ftnlen)80, (ftnlen)1, (
ftnlen)80);
tostdo_(linout, (ftnlen)80);
s_copy(linout + 80, "MIN DP : #", (ftnlen)80, (ftnlen)20);
d__1 = dpmin_();
repmd_(linout + 80, "#", &d__1, &c__23, linout + 80, (ftnlen)80, (
ftnlen)1, (ftnlen)80);
tostdo_(linout + 80, (ftnlen)80);
s_copy(linout + 160, "MAX INT : #", (ftnlen)80, (ftnlen)21);
i__2 = intmax_();
repmi_(linout + 160, "#", &i__2, linout + 160, (ftnlen)80, (ftnlen)1,
(ftnlen)80);
tostdo_(linout + 160, (ftnlen)80);
s_copy(linout + 240, "MIN INT : #", (ftnlen)80, (ftnlen)20);
i__2 = intmin_();
repmi_(linout + 240, "#", &i__2, linout + 240, (ftnlen)80, (ftnlen)1,
(ftnlen)80);
tostdo_(linout + 240, (ftnlen)80);
tostdo_(" ", (ftnlen)1);
} else if (pos_(line, "-V", &c__1, (ftnlen)80, (ftnlen)2) == 1) {
/* Version. Output the utility version string. */
/* Writing concatenation */
i__3[0] = 42, a__2[0] = "Version Utility for SPICE Toolkit edition ";
i__3[1] = rtrim_(vrsn, (ftnlen)6), a__2[1] = vrsn;
i__3[2] = 15, a__2[2] = ", last update: ";
i__3[3] = 18, a__2[3] = "1.1.0, 07-JAN-2002 ";
s_cat(linout, a__2, i__3, &c__4, (ftnlen)80);
tostdo_(" ", (ftnlen)1);
tostdo_(linout, (ftnlen)80);
tostdo_(" ", (ftnlen)1);
} else if (pos_(line, "-H", &c__1, (ftnlen)80, (ftnlen)2) == 1) {
/* Help. How does does one use this perplexing routine? */
s_copy(linout, "Usage: version [OPTION]", (ftnlen)80, (ftnlen)23);
s_copy(linout + 80, " no arguments output only the SPICE toolkit v"
"ersion string.", (ftnlen)80, (ftnlen)61);
s_copy(linout + 160, " -a(ll) output all environment variabl"
"es; SPICE toolkit version, system", (ftnlen)80, (ftnlen)79);
s_copy(linout + 240, " ID, operating system, compiler"
", and binary file format, ", (ftnlen)80, (ftnlen)72);
s_copy(linout + 320, " max and min values for double "
"precision and integer numbers.", (ftnlen)80, (ftnlen)76);
s_copy(linout + 400, " -v(ersion) output the version of the util"
"ity.", (ftnlen)80, (ftnlen)50);
tostdo_(" ", (ftnlen)1);
for (i__ = 1; i__ <= 6; ++i__) {
tostdo_(linout + ((i__2 = i__ - 1) < 6 && 0 <= i__2 ? i__2 :
s_rnge("linout", i__2, "version_", (ftnlen)272)) * 80,
rtrim_(linout + ((i__4 = i__ - 1) < 6 && 0 <= i__4 ? i__4
: s_rnge("linout", i__4, "version_", (ftnlen)272)) * 80, (
ftnlen)80));
}
tostdo_(" ", (ftnlen)1);
} else {
/* The user put something on the command line, but nothing */
/* known. Return the toolkit version string. */
tostdo_(vrsn, rtrim_(vrsn, (ftnlen)6));
}
/* Done. Indicate as much. Say bye. */
byebye_("SUCCESS", (ftnlen)7);
s_stop("", (ftnlen)0);
return 0;
} /* MAIN__ */
/* Subroutine */ int getgeg_(integer *iread, integer *labels, doublereal *geo,
integer *na, integer *nb, integer *nc, doublereal *ams, integer *
natoms, logical *int__)
{
/* Initialized data */
static char elemnt[2*107] = " H" "HE" "LI" "BE" " B" " C" " N" " O" " F"
"NE" "NA" "MG" "AL" "SI" " P" " S" "CL" "AR" "K " "CA" "SC" "TI"
" V" "CR" "MN" "FE" "CO" "NI" "CU" "ZN" "GA" "GE" "AS" "SE" "BR"
"KR" "RB" "SR" " Y" "ZR" "NB" "MO" "TC" "RU" "RH" "PD" "AG" "CD"
"IN" "SN" "SB" "TE" " I" "XE" "CS" "BA" "LA" "CE" "PR" "ND" "PM"
"SM" "EU" "GD" "TB" "DY" "HO" "ER" "TM" "YB" "LU" "HF" "TA" " W"
"RE" "OS" "IR" "PT" "AU" "HG" "TL" "PB" "BI" "PO" "AT" "RN" "FR"
"RA" "AC" "TH" "PA" "U " "NP" "PU" "AM" "CM" "BK" "CF" "XX" "FM"
"MD" "CB" "++" " +" "--" " -" "TV";
/* System generated locals */
address a__1[2], a__2[2];
integer i__1, i__2, i__3[2], i__4[2];
char ch__1[81], ch__2[3], ch__3[29];
/* Builtin functions */
integer s_rsfe(cilist *), do_fio(integer *, char *, ftnlen), e_rsfe(void),
s_cmp(char *, char *, ftnlen, ftnlen), i_indx(char *, char *,
ftnlen, ftnlen);
/* Subroutine */ int s_copy(char *, char *, ftnlen, ftnlen), s_cat(char *,
char **, integer *, integer *, ftnlen);
integer s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
double asin(doublereal);
/* Local variables */
static integer i__, j, k, l, n;
static doublereal sum;
static integer lgeo[300] /* was [3][100] */;
static char line[80], tgeo[12*3*100];
static integer ivar, kerr, merr, nerr, lerr;
extern doublereal reada_(char *, integer *, ftnlen);
static integer iline, numat;
static doublereal degree;
static logical leadsp;
extern /* Subroutine */ int getval_(char *, doublereal *, char *, ftnlen,
ftnlen);
static integer nvalue, istart[20];
static char string[80];
static integer maxtxt;
/* Fortran I/O blocks */
static cilist io___5 = { 1, 0, 1, "(A)", 0 };
static cilist io___15 = { 0, 6, 0, "(2A)", 0 };
static cilist io___16 = { 0, 6, 0, "(' FOR ATOM',I4,' ISOTOPIC MASS:' "
" ,F15.5)", 0 };
static cilist io___21 = { 1, 0, 1, "(A)", 0 };
static cilist io___27 = { 0, 6, 0, "(A)", 0 };
static cilist io___28 = { 0, 6, 0, "(A)", 0 };
static cilist io___29 = { 0, 6, 0, "(2A)", 0 };
static cilist io___30 = { 0, 6, 0, "(2A)", 0 };
static cilist io___31 = { 0, 6, 0, "(2A)", 0 };
static cilist io___32 = { 0, 6, 0, "(I4,A)", 0 };
static cilist io___33 = { 0, 6, 0, "(A,I3,A)", 0 };
/* COMDECK SIZES */
/* *********************************************************************** */
/* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. */
/* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: */
/* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) */
/* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. */
/* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) */
/* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) */
/* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE */
/* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE */
/* *********************************************************************** */
/* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER */
/* *********************************************************************** */
/* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS */
/* NAME DEFINITION */
/* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. */
/* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. */
/* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. */
/* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. */
/* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXHES AREA OF HESSIAN MATRIX */
/* MAXALL LARGER THAN MAXORB OR MAXPAR. */
/* *********************************************************************** */
/* *********************************************************************** */
/* DECK MOPAC */
/* Parameter adjustments */
--ams;
--nc;
--nb;
--na;
geo -= 4;
--labels;
/* Function Body */
nerr = 0;
*int__ = TRUE_;
numat = 0;
na[1] = 0;
nb[1] = 0;
nc[1] = 0;
nb[2] = 0;
nc[2] = 0;
nc[3] = 0;
maxtxt = 0;
for (*natoms = 1; *natoms <= 100; ++(*natoms)) {
io___5.ciunit = *iread;
i__1 = s_rsfe(&io___5);
if (i__1 != 0) {
goto L70;
}
i__1 = do_fio(&c__1, line, (ftnlen)80);
if (i__1 != 0) {
goto L70;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L70;
}
if (s_cmp(line, " ", (ftnlen)80, (ftnlen)1) == 0) {
goto L70;
}
/* SEE IF TEXT IS ASSOCIATED WITH THIS ELEMENT */
i__ = i_indx(line, "(", (ftnlen)80, (ftnlen)1);
if (i__ != 0) {
/* YES, ELEMENT IS LABELLED. */
k = i_indx(line, ")", (ftnlen)80, (ftnlen)1);
s_copy(atomtx_1.txtatm + (*natoms - 1 << 3), line + (i__ - 1), (
ftnlen)8, k - (i__ - 1));
/* Computing MAX */
i__1 = maxtxt, i__2 = k - i__ + 1;
maxtxt = max(i__1,i__2);
i__1 = k;
/* Writing concatenation */
i__3[0] = i__ - 1, a__1[0] = line;
i__3[1] = 80 - i__1, a__1[1] = line + i__1;
s_cat(string, a__1, i__3, &c__2, (ftnlen)80);
s_copy(line, string, (ftnlen)80, (ftnlen)80);
} else {
s_copy(atomtx_1.txtatm + (*natoms - 1 << 3), " ", (ftnlen)8, (
ftnlen)1);
}
/* *********************************************************************** */
for (i__ = 1; i__ <= 80; ++i__) {
iline = *(unsigned char *)&line[i__ - 1];
if (iline >= 'a' && iline <= 'z') {
*(unsigned char *)&line[i__ - 1] = (char) (iline + 'A' - 'a');
}
/* L10: */
}
/* *********************************************************************** */
nvalue = 0;
leadsp = TRUE_;
for (i__ = 1; i__ <= 80; ++i__) {
if (leadsp && *(unsigned char *)&line[i__ - 1] != ' ') {
++nvalue;
istart[nvalue - 1] = i__;
}
leadsp = *(unsigned char *)&line[i__ - 1] == ' ';
/* L20: */
}
for (j = 1; j <= 107; ++j) {
/* L30: */
i__1 = istart[0] - 1;
/* Writing concatenation */
i__3[0] = 1, a__1[0] = " ";
i__3[1] = istart[0] + 2 - i__1, a__1[1] = line + i__1;
s_cat(ch__1, a__1, i__3, &c__2, (ftnlen)81);
/* Writing concatenation */
i__4[0] = 2, a__2[0] = elemnt + (j - 1 << 1);
i__4[1] = 1, a__2[1] = " ";
s_cat(ch__2, a__2, i__4, &c__2, (ftnlen)3);
if (i_indx(ch__1, ch__2, istart[0] + 2 - i__1 + 1, (ftnlen)3) !=
0) {
goto L40;
}
}
i__1 = istart[0] - 1;
/* Writing concatenation */
i__3[0] = 1, a__1[0] = " ";
i__3[1] = istart[0] + 2 - i__1, a__1[1] = line + i__1;
s_cat(ch__1, a__1, i__3, &c__2, (ftnlen)81);
if (i_indx(ch__1, " X", istart[0] + 2 - i__1 + 1, (ftnlen)2) != 0) {
j = 99;
goto L40;
}
s_wsfe(&io___15);
do_fio(&c__1, " ELEMENT NOT RECOGNIZED: ", (ftnlen)25);
i__1 = istart[0] - 1;
do_fio(&c__1, line + i__1, istart[0] + 2 - i__1);
e_wsfe();
++nerr;
L40:
labels[*natoms] = j;
if (j != 99) {
++numat;
/* Computing MAX */
i__1 = istart[1] - 1;
atmass_1.atmass[numat - 1] = reada_(line, istart, (max(i__1,1)));
if (atmass_1.atmass[numat - 1] > 1e-15) {
s_wsfe(&io___16);
do_fio(&c__1, (char *)&(*natoms), (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&atmass_1.atmass[numat - 1], (ftnlen)
sizeof(doublereal));
e_wsfe();
} else {
atmass_1.atmass[numat - 1] = ams[j];
}
/* # WRITE(6,*)NATOMS,NUMAT,ATMASS(NUMAT) */
}
s_copy(tgeo + (*natoms * 3 - 3) * 12, " ", (ftnlen)12, (ftnlen)1);
s_copy(tgeo + (*natoms * 3 - 2) * 12, " ", (ftnlen)12, (ftnlen)1);
s_copy(tgeo + (*natoms * 3 - 1) * 12, " ", (ftnlen)12, (ftnlen)1);
if (*natoms == 1) {
goto L50;
}
na[*natoms] = (integer) reada_(line, &istart[1], (ftnlen)80);
i__1 = istart[2] - 1;
getval_(line + i__1, &geo[*natoms * 3 + 1], tgeo + (*natoms * 3 - 3) *
12, 80 - i__1, (ftnlen)12);
if (*natoms == 2) {
goto L50;
}
nb[*natoms] = (integer) reada_(line, &istart[3], (ftnlen)80);
i__1 = istart[4] - 1;
getval_(line + i__1, &geo[*natoms * 3 + 2], tgeo + (*natoms * 3 - 2) *
12, 80 - i__1, (ftnlen)12);
if (*natoms == 3) {
goto L50;
}
nc[*natoms] = (integer) reada_(line, &istart[5], (ftnlen)80);
i__1 = istart[6] - 1;
getval_(line + i__1, &geo[*natoms * 3 + 3], tgeo + (*natoms * 3 - 1) *
12, 80 - i__1, (ftnlen)12);
L50:
/* L60: */
;
}
L70:
--(*natoms);
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
/* L80: */
lgeo[j + i__ * 3 - 4] = -1;
}
}
ivar = -1;
geovar_1.nvar = 0;
geosym_1.ndep = 0;
kerr = 0;
L90:
io___21.ciunit = *iread;
i__1 = s_rsfe(&io___21);
if (i__1 != 0) {
goto L180;
}
i__1 = do_fio(&c__1, line, (ftnlen)80);
if (i__1 != 0) {
goto L180;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L180;
}
if (s_cmp(line, " ", (ftnlen)80, (ftnlen)1) == 0) {
if (ivar == -1) {
merr = 0;
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
/* L100: */
if (geo[j + i__ * 3] < -998.) {
++merr;
}
}
/* L110: */
}
/* IF ALL SYMBOLS ARE DEFINED, THEN DO NOT READ 'FIXED' SYMBOLS */
if (merr == 0) {
goto L180;
}
ivar = geovar_1.nvar;
goto L90;
} else {
goto L180;
}
}
/* *********************************************************************** */
for (i__ = 1; i__ <= 80; ++i__) {
iline = *(unsigned char *)&line[i__ - 1];
if (iline >= 'a' && iline <= 'z') {
*(unsigned char *)&line[i__ - 1] = (char) (iline + 'A' - 'a');
}
/* L120: */
}
/* *********************************************************************** */
for (i__ = 1; i__ <= 80; ++i__) {
/* L130: */
if (*(unsigned char *)&line[i__ - 1] != ' ') {
goto L140;
}
}
L140:
i__1 = i__ + 12;
for (l = i__; l <= i__1; ++l) {
/* L150: */
if (*(unsigned char *)&line[l - 1] == ' ') {
goto L160;
}
}
L160:
sum = reada_(line, &l, (ftnlen)80);
n = 0;
lerr = 0;
i__1 = *natoms;
for (j = 1; j <= i__1; ++j) {
for (k = 1; k <= 3; ++k) {
if (s_cmp(tgeo + (k + j * 3 - 4) * 12, line + (i__ - 1), (ftnlen)
12, l - (i__ - 1)) == 0 || s_cmp(tgeo + ((k + j * 3 - 4) *
12 + 1), line + (i__ - 1), (ftnlen)11, l - (i__ - 1)) ==
0 && *(unsigned char *)&tgeo[(k + j * 3 - 4) * 12] == '-')
{
if (lgeo[k + j * 3 - 4] != -1) {
lerr = 1;
}
++lgeo[k + j * 3 - 4];
++n;
geo[k + j * 3] = sum;
if (n == 1) {
++geovar_1.nvar;
geovar_1.loc[(geovar_1.nvar << 1) - 2] = j;
geovar_1.loc[(geovar_1.nvar << 1) - 1] = k;
geovar_1.xparam[geovar_1.nvar - 1] = sum;
s_copy(simbol_1.simbol + (geovar_1.nvar - 1) * 10, tgeo +
(k + j * 3 - 4) * 12, (ftnlen)10, (ftnlen)12);
if (*(unsigned char *)&simbol_1.simbol[(geovar_1.nvar - 1)
* 10] == '-') {
s_wsfe(&io___27);
do_fio(&c__1, " NEGATIVE SYMBOLICS MUST BE PRECEEDED"
" BY THE POSITIVE EQUIVALENT", (ftnlen)65);
e_wsfe();
s_wsfe(&io___28);
/* Writing concatenation */
i__3[0] = 19, a__1[0] = " FAULTY SYMBOLIC: ";
i__3[1] = 10, a__1[1] = simbol_1.simbol + (
geovar_1.nvar - 1) * 10;
s_cat(ch__3, a__1, i__3, &c__2, (ftnlen)29);
do_fio(&c__1, ch__3, (ftnlen)29);
e_wsfe();
s_stop("", (ftnlen)0);
}
}
if (n > 1) {
++geosym_1.ndep;
geosym_1.locpar[geosym_1.ndep - 1] = geovar_1.loc[(
geovar_1.nvar << 1) - 2];
geosym_1.idepfn[geosym_1.ndep - 1] = geovar_1.loc[(
geovar_1.nvar << 1) - 1];
if (*(unsigned char *)&tgeo[(k + j * 3 - 4) * 12] == '-')
{
geosym_1.idepfn[geosym_1.ndep - 1] = 14;
if (geovar_1.loc[(geovar_1.nvar << 1) - 1] != 3) {
++kerr;
s_wsfe(&io___29);
do_fio(&c__1, " ONLY DIHEDRAL SYMBOLICS CAN BE P"
"RECEEDED BY A \"-\" SIGN", (ftnlen)55);
e_wsfe();
}
}
geosym_1.locdep[geosym_1.ndep - 1] = j;
}
}
/* L170: */
}
}
kerr += lerr;
if (lerr == 1) {
s_wsfe(&io___30);
do_fio(&c__1, " THE FOLLOWING SYMBOL HAS BEEN DEFINED MORE THAN ONCE:"
, (ftnlen)54);
do_fio(&c__1, line + (i__ - 1), l - (i__ - 1));
e_wsfe();
++nerr;
}
if (n == 0) {
s_wsfe(&io___31);
do_fio(&c__1, " THE FOLLOWING SYMBOLIC WAS NOT USED:", (ftnlen)37);
do_fio(&c__1, line + (i__ - 1), l - (i__ - 1));
e_wsfe();
++nerr;
}
goto L90;
L180:
merr = 0;
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
/* L190: */
if (geo[j + i__ * 3] < -998.) {
++merr;
}
}
/* # WRITE(6,'(2X,A,3F12.6,3I4)')ELEMNT(LABELS(I)), */
/* # 1(GEO(J,I),J=1,3), NA(I), NB(I), NC(I) */
/* L200: */
}
if (merr != 0) {
s_wsfe(&io___32);
do_fio(&c__1, (char *)&merr, (ftnlen)sizeof(integer));
do_fio(&c__1, " GEOMETRY VARIABLES WERE NOT DEFINED", (ftnlen)36);
e_wsfe();
}
if (merr + kerr + nerr != 0) {
s_wsfe(&io___33);
do_fio(&c__1, " THE GEOMETRY DATA-SET CONTAINED", (ftnlen)32);
i__1 = merr + kerr + nerr;
do_fio(&c__1, (char *)&i__1, (ftnlen)sizeof(integer));
do_fio(&c__1, " ERRORS", (ftnlen)7);
e_wsfe();
s_stop("", (ftnlen)0);
}
/* SORT PARAMETERS TO BE OPTIMIZED INTO INCREASING ORDER OF ATOMS */
if (ivar != -1) {
geovar_1.nvar = ivar;
}
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
j = 100000;
i__2 = geovar_1.nvar;
for (l = i__; l <= i__2; ++l) {
if (j > (geovar_1.loc[(l << 1) - 2] << 2) + geovar_1.loc[(l << 1)
- 1]) {
k = l;
j = (geovar_1.loc[(l << 1) - 2] << 2) + geovar_1.loc[(l << 1)
- 1];
}
/* L210: */
}
s_copy(string, simbol_1.simbol + (i__ - 1) * 10, (ftnlen)10, (ftnlen)
10);
s_copy(simbol_1.simbol + (i__ - 1) * 10, simbol_1.simbol + (k - 1) *
10, (ftnlen)10, (ftnlen)10);
s_copy(simbol_1.simbol + (k - 1) * 10, string, (ftnlen)10, (ftnlen)80)
;
sum = geovar_1.xparam[i__ - 1];
geovar_1.xparam[i__ - 1] = geovar_1.xparam[k - 1];
geovar_1.xparam[k - 1] = sum;
for (j = 1; j <= 2; ++j) {
l = geovar_1.loc[j + (i__ << 1) - 3];
geovar_1.loc[j + (i__ << 1) - 3] = geovar_1.loc[j + (k << 1) - 3];
/* L220: */
geovar_1.loc[j + (k << 1) - 3] = l;
}
/* L230: */
}
/* # IF(NVAR.NE.0)WRITE(6,'(//,'' PARAMETERS TO BE OPTIMIZED'')') */
degree = asin(1.) / 90;
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* # WRITE(6,'(2I6,F12.6)')LOC(1,I),LOC(2,I),XPARAM(I) */
/* L240: */
if (geovar_1.loc[(i__ << 1) - 1] != 1) {
geovar_1.xparam[i__ - 1] *= degree;
}
}
/* # IF(NDEP.NE.0)WRITE(6,'(//,'' SYMMETRY FUNCTIONS '')') */
/* # DO 28 I=1,NDEP */
/* # 28 WRITE(6,'(3I6)')LOCPAR(I),IDEPFN(I),LOCDEP(I) */
*(unsigned char *)atomtx_1.ltxt = (char) maxtxt;
return 0;
} /* getgeg_ */
/* Main program */ int MAIN__(void)
{
/* Initialized data */
static real sfac = 9.765625e-4f;
/* Format strings */
static char fmt_99999[] = "(\002 Real BLAS Test Program Results\002,/1x)";
static char fmt_99998[] = "(\002 ----"
"- PASS -----\002)";
/* Builtin functions */
integer s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
integer ic;
extern /* Subroutine */ int check0_(real *), check1_(real *), check2_(
real *), check3_(real *), header_(void);
/* Fortran I/O blocks */
static cilist io___2 = { 0, 6, 0, fmt_99999, 0 };
static cilist io___4 = { 0, 6, 0, fmt_99998, 0 };
/* Test program for the REAL Level 1 BLAS. */
/* Based upon the original BLAS test routine together with: */
/* F06EAF Example Program Text */
/* .. Parameters .. */
/* .. Scalars in Common .. */
/* .. Local Scalars .. */
/* .. External Subroutines .. */
/* .. Common blocks .. */
/* .. Data statements .. */
/* .. Executable Statements .. */
s_wsfe(&io___2);
e_wsfe();
for (ic = 1; ic <= 10; ++ic) {
combla_1.icase = ic;
header_();
/* .. Initialize PASS, INCX, INCY, and MODE for a new case. .. */
/* .. the value 9999 for INCX, INCY or MODE will appear in the .. */
/* .. detailed output, if any, for cases that do not involve .. */
/* .. these parameters .. */
combla_1.pass = TRUE_;
combla_1.incx = 9999;
combla_1.incy = 9999;
combla_1.mode = 9999;
if (combla_1.icase == 3) {
check0_(&sfac);
} else if (combla_1.icase == 7 || combla_1.icase == 8 ||
combla_1.icase == 9 || combla_1.icase == 10) {
check1_(&sfac);
} else if (combla_1.icase == 1 || combla_1.icase == 2 ||
combla_1.icase == 5 || combla_1.icase == 6) {
check2_(&sfac);
} else if (combla_1.icase == 4) {
check3_(&sfac);
}
/* -- Print */
if (combla_1.pass) {
s_wsfe(&io___4);
e_wsfe();
}
/* L20: */
}
s_stop("", (ftnlen)0);
return 0;
} /* MAIN__ */
/* Subroutine */ int check0_(real *sfac)
{
/* Initialized data */
static real ds1[8] = { .8f,.6f,.8f,-.6f,.8f,0.f,1.f,0.f };
static real datrue[8] = { .5f,.5f,.5f,-.5f,-.5f,0.f,1.f,1.f };
static real dbtrue[8] = { 0.f,.6f,0.f,-.6f,0.f,0.f,1.f,0.f };
static real da1[8] = { .3f,.4f,-.3f,-.4f,-.3f,0.f,0.f,1.f };
static real db1[8] = { .4f,.3f,.4f,.3f,-.4f,0.f,1.f,0.f };
static real dc1[8] = { .6f,.8f,-.6f,.8f,.6f,1.f,0.f,1.f };
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
integer k;
real sa, sb, sc, ss;
extern /* Subroutine */ int srotg_(real *, real *, real *, real *),
stest1_(real *, real *, real *, real *);
/* Fortran I/O blocks */
static cilist io___19 = { 0, 6, 0, 0, 0 };
/* .. Parameters .. */
/* .. Scalar Arguments .. */
/* .. Scalars in Common .. */
/* .. Local Scalars .. */
/* .. Local Arrays .. */
/* .. External Subroutines .. */
/* .. Common blocks .. */
/* .. Data statements .. */
/* .. Executable Statements .. */
/* Compute true values which cannot be prestored */
/* in decimal notation */
dbtrue[0] = 1.6666666666666667f;
dbtrue[2] = -1.6666666666666667f;
dbtrue[4] = 1.6666666666666667f;
for (k = 1; k <= 8; ++k) {
/* .. Set N=K for identification in output if any .. */
combla_1.n = k;
if (combla_1.icase == 3) {
/* .. SROTG .. */
if (k > 8) {
goto L40;
}
sa = da1[k - 1];
sb = db1[k - 1];
srotg_(&sa, &sb, &sc, &ss);
stest1_(&sa, &datrue[k - 1], &datrue[k - 1], sfac);
stest1_(&sb, &dbtrue[k - 1], &dbtrue[k - 1], sfac);
stest1_(&sc, &dc1[k - 1], &dc1[k - 1], sfac);
stest1_(&ss, &ds1[k - 1], &ds1[k - 1], sfac);
} else {
s_wsle(&io___19);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK0", (ftnlen)28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L20: */
}
L40:
return 0;
} /* check0_ */
/* Subroutine */ int xerbla_(char *srname, integer *info, ftnlen srname_len)
{
/* Format strings */
static char fmt_9999[] = "(\002 ** ON ENTRY TO \002,a6,\002 PARAMETER NU"
"MBER \002,i2,\002 HAD \002,\002AN ILLEGAL VALUE\002)";
/* Builtin functions */
integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
#define iw ((integer *)&chanel_1 + 5)
/* Fortran I/O blocks */
static cilist io___2 = { 0, 0, 0, fmt_9999, 0 };
/* -- LAPACK AUXILIARY ROUTINE (VERSION 1.0B) -- */
/* UNIV. OF TENNESSEE, UNIV. OF CALIFORNIA BERKELEY, NAG LTD., */
/* COURANT INSTITUTE, ARGONNE NATIONAL LAB, AND RICE UNIVERSITY */
/* FEBRUARY 29, 1992 */
/* .. SCALAR ARGUMENTS .. */
/* MOPAC CHANGE */
/* END OF MOPAC CHANGE */
/* .. */
/* PURPOSE */
/* ======= */
/* XERBLA IS AN ERROR HANDLER FOR THE LAPACK ROUTINES. */
/* IT IS CALLED BY AN LAPACK ROUTINE IF AN INPUT PARAMETER HAS AN */
/* INVALID VALUE. A MESSAGE IS PRINTED AND EXECUTION STOPS. */
/* INSTALLERS MAY CONSIDER MODIFYING THE STOP STATEMENT IN ORDER TO */
/* CALL SYSTEM-SPECIFIC EXCEPTION-HANDLING FACILITIES. */
/* ARGUMENTS */
/* ========= */
/* SRNAME (INPUT) CHARACTER*6 */
/* THE NAME OF THE ROUTINE WHICH CALLED XERBLA. */
/* INFO (INPUT) INTEGER */
/* THE POSITION OF THE INVALID PARAMETER IN THE PARAMETER LIST */
/* OF THE CALLING ROUTINE. */
/* .. EXECUTABLE STATEMENTS .. */
/* MOPAC CHANGE */
/* WRITE( *, FMT = 9999 )SRNAME, INFO */
io___2.ciunit = *iw;
s_wsfe(&io___2);
do_fio(&c__1, srname, (ftnlen)6);
do_fio(&c__1, (char *)&(*info), (ftnlen)sizeof(integer));
e_wsfe();
/* END OF MOPAC CHANGE */
s_stop("", (ftnlen)0);
/* END OF XERBLA */
return 0;
} /* xerbla_ */
/* Subroutine */ int check1_(doublereal *sfac)
{
/* Initialized data */
static doublereal strue2[5] = { 0.,.5,.6,.7,.7 };
static doublereal strue4[5] = { 0.,.7,1.,1.3,1.7 };
static doublecomplex ctrue5[80] /* was [8][5][2] */ = { {.1,.1},{
1.,
2.
},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{-.16,-.37},{
3.,4.
},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{-.17,-.19}
,{.13,-.39},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{
.11,
-.03
},{-.17,.46},{-.17,-.19},{7.,8.},{7.,8.},{7.,8.},{7.,8.},{
7.,
8.
},{.19,-.17},{.32,.09},{.23,-.24},{.18,.01},{2.,3.},{2.,3.},{
2.,
3.
},{2.,3.},{.1,.1},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{
4.,
5.
},{4.,5.},{-.16,-.37},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{
6.,7.
},{6.,7.},{-.17,-.19},{8.,9.},{.13,-.39},{2.,5.},{2.,5.},{
2.,
5.
},{2.,5.},{2.,5.},{.11,-.03},{3.,6.},{-.17,.46},{4.,7.},{
-.17,
-.19
},{7.,2.},{7.,2.},{7.,2.},{.19,-.17},{5.,8.},{.32,.09},{6.,9.}
,{.23,-.24},{8.,3.},{.18,.01},{9.,4.}
};
static doublecomplex ctrue6[80] /* was [8][5][2] */ = { {.1,.1},{
1.,
2.
},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{.09,-.12},{
3.,4.
},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{.03,-.09},
{.15,-.03},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{.03,
.03
},{-.18,.03},{.03,-.09},{7.,8.},{7.,8.},{7.,8.},{7.,8.},{7.,8.}
,{.09,.03},{.03,.12},{.12,.03},{.03,.06},{2.,3.},{2.,3.},{2.,3.},{
2.,3.
},{.1,.1},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{
4.,5.
},{.09,-.12},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{6.,7.},
{6.,7.},{.03,-.09},{8.,9.},{.15,-.03},{2.,5.},{2.,5.},{2.,5.},{2.,
5.
},{2.,5.},{.03,.03},{3.,6.},{-.18,.03},{4.,7.},{.03,-.09},{
7.,
2.
},{7.,2.},{7.,2.},{.09,.03},{5.,8.},{.03,.12},{6.,9.},{.12,.03},
{8.,3.},{.03,.06},{9.,4.}
};
static integer itrue3[5] = { 0,1,2,2,2 };
static doublereal sa = .3;
static doublecomplex ca = {.4,-.7};
static doublecomplex cv[80] /* was [8][5][2] */ = { {.1,.1},{1.,2.},{
1.,
2.
},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{1.,2.},{.3,-.4},{3.,4.},{
3.,
4.
},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{3.,4.},{.1,-.3},{.5,-.1},{
5.,
6.
},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{5.,6.},{.1,.1},{-.6,.1},{
.1,
-.3
},{7.,8.},{7.,8.},{7.,8.},{7.,8.},{7.,8.},{.3,.1},{.1,.4},{
.4,
.1
},{.1,.2},{2.,3.},{2.,3.},{2.,3.},{2.,3.},{.1,.1},{4.,5.},{
4.,
5.
},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{4.,5.},{.3,-.4},{6.,7.},{
6.,
7.
},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{6.,7.},{.1,-.3},{8.,9.},{
.5,
-.1
},{2.,5.},{2.,5.},{2.,5.},{2.,5.},{2.,5.},{.1,.1},{3.,6.},{
-.6,
.1
},{4.,7.},{.1,-.3},{7.,2.},{7.,2.},{7.,2.},{.3,.1},{5.,8.},{
.1,
.4
},{6.,9.},{.4,.1},{8.,3.},{.1,.2},{9.,4.}
};
/* System generated locals */
integer i__1, i__2, i__3;
doublereal d__1;
doublecomplex z__1;
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static integer i__;
extern /* Subroutine */ int zscal_(integer *, doublecomplex *,
doublecomplex *, integer *), ctest_(integer *, doublecomplex *,
doublecomplex *, doublecomplex *, doublereal *);
static doublecomplex mwpcs[5], mwpct[5];
extern /* Subroutine */ int itest1_(integer *, integer *);
extern doublereal dznrm2_(integer *, doublecomplex *, integer *);
extern /* Subroutine */ int stest1_(doublereal *, doublereal *,
doublereal *, doublereal *);
static doublecomplex cx[8];
extern /* Subroutine */ int zdscal_(integer *, doublereal *,
doublecomplex *, integer *);
extern integer izamax_(integer *, doublecomplex *, integer *);
extern doublereal dzasum_(integer *, doublecomplex *, integer *);
static integer np1, len;
/* Fortran I/O blocks */
static cilist io___19 = { 0, 6, 0, 0, 0 };
#define ctrue5_subscr(a_1,a_2,a_3) ((a_3)*5 + (a_2))*8 + a_1 - 49
#define ctrue5_ref(a_1,a_2,a_3) ctrue5[ctrue5_subscr(a_1,a_2,a_3)]
#define ctrue6_subscr(a_1,a_2,a_3) ((a_3)*5 + (a_2))*8 + a_1 - 49
#define ctrue6_ref(a_1,a_2,a_3) ctrue6[ctrue6_subscr(a_1,a_2,a_3)]
#define cv_subscr(a_1,a_2,a_3) ((a_3)*5 + (a_2))*8 + a_1 - 49
#define cv_ref(a_1,a_2,a_3) cv[cv_subscr(a_1,a_2,a_3)]
for (combla_1.incx = 1; combla_1.incx <= 2; ++combla_1.incx) {
for (np1 = 1; np1 <= 5; ++np1) {
combla_1.n = np1 - 1;
len = max(combla_1.n,1) << 1;
i__1 = len;
for (i__ = 1; i__ <= i__1; ++i__) {
i__2 = i__ - 1;
i__3 = cv_subscr(i__, np1, combla_1.incx);
cx[i__2].r = cv[i__3].r, cx[i__2].i = cv[i__3].i;
/* L20: */
}
if (combla_1.icase == 6) {
d__1 = dznrm2_(&combla_1.n, cx, &combla_1.incx);
stest1_(&d__1, &strue2[np1 - 1], &strue2[np1 - 1], sfac);
} else if (combla_1.icase == 7) {
d__1 = dzasum_(&combla_1.n, cx, &combla_1.incx);
stest1_(&d__1, &strue4[np1 - 1], &strue4[np1 - 1], sfac);
} else if (combla_1.icase == 8) {
zscal_(&combla_1.n, &ca, cx, &combla_1.incx);
ctest_(&len, cx, &ctrue5_ref(1, np1, combla_1.incx), &
ctrue5_ref(1, np1, combla_1.incx), sfac);
} else if (combla_1.icase == 9) {
zdscal_(&combla_1.n, &sa, cx, &combla_1.incx);
ctest_(&len, cx, &ctrue6_ref(1, np1, combla_1.incx), &
ctrue6_ref(1, np1, combla_1.incx), sfac);
} else if (combla_1.icase == 10) {
i__1 = izamax_(&combla_1.n, cx, &combla_1.incx);
itest1_(&i__1, &itrue3[np1 - 1]);
} else {
s_wsle(&io___19);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK1", (ftnlen)
28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L40: */
}
/* L60: */
}
combla_1.incx = 1;
if (combla_1.icase == 8) {
/* ZSCAL
Add a test for alpha equal to zero. */
ca.r = 0., ca.i = 0.;
for (i__ = 1; i__ <= 5; ++i__) {
i__1 = i__ - 1;
mwpct[i__1].r = 0., mwpct[i__1].i = 0.;
i__1 = i__ - 1;
mwpcs[i__1].r = 1., mwpcs[i__1].i = 1.;
/* L80: */
}
zscal_(&c__5, &ca, cx, &combla_1.incx);
ctest_(&c__5, cx, mwpct, mwpcs, sfac);
} else if (combla_1.icase == 9) {
/* ZDSCAL
Add a test for alpha equal to zero. */
sa = 0.;
for (i__ = 1; i__ <= 5; ++i__) {
i__1 = i__ - 1;
mwpct[i__1].r = 0., mwpct[i__1].i = 0.;
i__1 = i__ - 1;
mwpcs[i__1].r = 1., mwpcs[i__1].i = 1.;
/* L100: */
}
zdscal_(&c__5, &sa, cx, &combla_1.incx);
ctest_(&c__5, cx, mwpct, mwpcs, sfac);
/* Add a test for alpha equal to one. */
sa = 1.;
for (i__ = 1; i__ <= 5; ++i__) {
i__1 = i__ - 1;
i__2 = i__ - 1;
mwpct[i__1].r = cx[i__2].r, mwpct[i__1].i = cx[i__2].i;
i__1 = i__ - 1;
i__2 = i__ - 1;
mwpcs[i__1].r = cx[i__2].r, mwpcs[i__1].i = cx[i__2].i;
/* L120: */
}
zdscal_(&c__5, &sa, cx, &combla_1.incx);
ctest_(&c__5, cx, mwpct, mwpcs, sfac);
/* Add a test for alpha equal to minus one. */
sa = -1.;
for (i__ = 1; i__ <= 5; ++i__) {
i__1 = i__ - 1;
i__2 = i__ - 1;
z__1.r = -cx[i__2].r, z__1.i = -cx[i__2].i;
mwpct[i__1].r = z__1.r, mwpct[i__1].i = z__1.i;
i__1 = i__ - 1;
i__2 = i__ - 1;
z__1.r = -cx[i__2].r, z__1.i = -cx[i__2].i;
mwpcs[i__1].r = z__1.r, mwpcs[i__1].i = z__1.i;
/* L140: */
}
zdscal_(&c__5, &sa, cx, &combla_1.incx);
ctest_(&c__5, cx, mwpct, mwpcs, sfac);
}
return 0;
} /* check1_ */
/* Subroutine */ int check1_(real *sfac)
{
/* Initialized data */
static real sa[10] = { .3f,-1.f,0.f,1.f,.3f,.3f,.3f,.3f,.3f,.3f };
static real dv[80] /* was [8][5][2] */ = { .1f,2.f,2.f,2.f,2.f,2.f,2.f,
2.f,.3f,3.f,3.f,3.f,3.f,3.f,3.f,3.f,.3f,-.4f,4.f,4.f,4.f,4.f,4.f,
4.f,.2f,-.6f,.3f,5.f,5.f,5.f,5.f,5.f,.1f,-.3f,.5f,-.1f,6.f,6.f,
6.f,6.f,.1f,8.f,8.f,8.f,8.f,8.f,8.f,8.f,.3f,9.f,9.f,9.f,9.f,9.f,
9.f,9.f,.3f,2.f,-.4f,2.f,2.f,2.f,2.f,2.f,.2f,3.f,-.6f,5.f,.3f,2.f,
2.f,2.f,.1f,4.f,-.3f,6.f,-.5f,7.f,-.1f,3.f };
static real dtrue1[5] = { 0.f,.3f,.5f,.7f,.6f };
static real dtrue3[5] = { 0.f,.3f,.7f,1.1f,1.f };
static real dtrue5[80] /* was [8][5][2] */ = { .1f,2.f,2.f,2.f,2.f,
2.f,2.f,2.f,-.3f,3.f,3.f,3.f,3.f,3.f,3.f,3.f,0.f,0.f,4.f,4.f,4.f,
4.f,4.f,4.f,.2f,-.6f,.3f,5.f,5.f,5.f,5.f,5.f,.03f,-.09f,.15f,
-.03f,6.f,6.f,6.f,6.f,.1f,8.f,8.f,8.f,8.f,8.f,8.f,8.f,.09f,9.f,
9.f,9.f,9.f,9.f,9.f,9.f,.09f,2.f,-.12f,2.f,2.f,2.f,2.f,2.f,.06f,
3.f,-.18f,5.f,.09f,2.f,2.f,2.f,.03f,4.f,-.09f,6.f,-.15f,7.f,-.03f,
3.f };
static integer itrue2[5] = { 0,1,2,2,3 };
/* System generated locals */
integer i__1;
real r__1;
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
integer i__;
real sx[8];
integer np1, len;
extern doublereal snrm2_(integer *, real *, integer *);
extern /* Subroutine */ int sscal_(integer *, real *, real *, integer *);
real stemp[1];
extern doublereal sasum_(integer *, real *, integer *);
real strue[8];
extern /* Subroutine */ int stest_(integer *, real *, real *, real *,
real *), itest1_(integer *, integer *), stest1_(real *, real *,
real *, real *);
extern integer isamax_(integer *, real *, integer *);
/* Fortran I/O blocks */
static cilist io___32 = { 0, 6, 0, 0, 0 };
/* .. Parameters .. */
/* .. Scalar Arguments .. */
/* .. Scalars in Common .. */
/* .. Local Scalars .. */
/* .. Local Arrays .. */
/* .. External Functions .. */
/* .. External Subroutines .. */
/* .. Intrinsic Functions .. */
/* .. Common blocks .. */
/* .. Data statements .. */
/* .. Executable Statements .. */
for (combla_1.incx = 1; combla_1.incx <= 2; ++combla_1.incx) {
for (np1 = 1; np1 <= 5; ++np1) {
combla_1.n = np1 - 1;
len = max(combla_1.n,1) << 1;
/* .. Set vector arguments .. */
i__1 = len;
for (i__ = 1; i__ <= i__1; ++i__) {
sx[i__ - 1] = dv[i__ + (np1 + combla_1.incx * 5 << 3) - 49];
/* L20: */
}
if (combla_1.icase == 7) {
/* .. SNRM2 .. */
stemp[0] = dtrue1[np1 - 1];
r__1 = snrm2_(&combla_1.n, sx, &combla_1.incx);
stest1_(&r__1, stemp, stemp, sfac);
} else if (combla_1.icase == 8) {
/* .. SASUM .. */
stemp[0] = dtrue3[np1 - 1];
r__1 = sasum_(&combla_1.n, sx, &combla_1.incx);
stest1_(&r__1, stemp, stemp, sfac);
} else if (combla_1.icase == 9) {
/* .. SSCAL .. */
sscal_(&combla_1.n, &sa[(combla_1.incx - 1) * 5 + np1 - 1],
sx, &combla_1.incx);
i__1 = len;
for (i__ = 1; i__ <= i__1; ++i__) {
strue[i__ - 1] = dtrue5[i__ + (np1 + combla_1.incx * 5 <<
3) - 49];
/* L40: */
}
stest_(&len, sx, strue, strue, sfac);
} else if (combla_1.icase == 10) {
/* .. ISAMAX .. */
i__1 = isamax_(&combla_1.n, sx, &combla_1.incx);
itest1_(&i__1, &itrue2[np1 - 1]);
} else {
s_wsle(&io___32);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK1", (ftnlen)
28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L60: */
}
/* L80: */
}
return 0;
} /* check1_ */
/* Subroutine */ int check2_(doublereal *sfac)
{
/* Initialized data */
static doublecomplex ca = {.4,-.7};
static integer incxs[4] = { 1,2,-2,-1 };
static integer incys[4] = { 1,-2,1,-2 };
static integer lens[8] /* was [4][2] */ = { 1,1,2,4,1,1,3,7 };
static integer ns[4] = { 0,1,2,4 };
static doublecomplex cx1[7] = { {.7,-.8},{-.4,-.7},{-.1,-.9},{.2,-.8},{
-.9,-.4
},{.1,.4},{-.6,.6}
};
static doublecomplex cy1[7] = { {.6,-.6},{-.9,.5},{.7,-.6},{.1,-.5},{
-.1,
-.2
},{-.5,-.3},{.8,-.7}
};
static doublecomplex ct8[112] /* was [7][4][4] */ = { {.6,-.6},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.32,-1.41},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.32,-1.41},{-1.55,.5},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.32,-1.41},{-1.55,.5},{
.03,
-.89
},{-.38,-.96},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{0.,0.}
,{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.32,-1.41},{0.,0.},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{-.07,-.89},{-.9,.5},{.42,-1.41},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{.78,.06},{-.9,.5},{.06,-.13},{.1,-.5}
,{-.77,-.49},{-.5,-.3},{.52,-1.51},{.6,-.6},{0.,0.},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{.32,-1.41},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{-.07,-.89},{-1.18,-.31},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{.78,.06},{-1.54,.97},{.03,-.89},{
-.18,
-1.31
},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{.32,-1.41},{0.,0.},{0.,0.},{0.,0.},{0.,0.}
,{0.,0.},{0.,0.},{.32,-1.41},{-.9,.5},{.05,-.6},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{.32,-1.41},{-.9,.5},{.05,-.6},{.1,-.5},{-.77,-.49}
,{-.5,-.3},{.32,-1.16}
};
static doublecomplex ct7[16] /* was [4][4] */ = { {0.,0.},{
-.06,
-.9
},{.65,-.47},{-.34,-1.22},{0.,0.},{-.06,-.9},{-.59,-1.46},{
-1.04,-.04
},{0.,0.},{-.06,-.9},{-.83,.59},{.07,-.37},{0.,0.},{
-.06,-.9
},{-.76,-1.15},{-1.33,-1.82}
};
static doublecomplex ct6[16] /* was [4][4] */ = { {0.,0.},{.9,.06},
{.91,-.77},{1.8,-.1},{0.,0.},{.9,.06},{1.45,.74},{.2,.9},{0.,0.},{
.9,.06
},{-.55,.23},{.83,-.39},{0.,0.},{.9,.06},{1.04,.79},{
1.95,
1.22
}
};
static doublecomplex ct10x[112] /* was [7][4][4] */ = { {.7,-.8},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{-.9,.5},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{-.9,.5},{.7,-.6},{.1,-.5},{
0.,0.
},{0.,0.},{0.,0.},{.7,-.8},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{.7,-.6},{-.4,-.7},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{0.,0.}
,{.8,-.7},{-.4,-.7},{-.1,-.2},{.2,-.8},{.7,-.6},{.1,.4},{.6,-.6},{
.7,-.8
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{-.9,.5},{-.4,-.7},
{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.1,-.5},{-.4,-.7},{.7,
-.6
},{.2,-.8},{-.9,.5},{.1,.4},{.6,-.6},{.7,-.8},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{.6,-.6},{.7,-.6},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{.6,-.6},{.7,-.6},{-.1,-.2},{.8,-.7},{0.,0.},{
0.,
0.
},{0.,0.}
};
static doublecomplex ct10y[112] /* was [7][4][4] */ = { {.6,-.6},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{-.4,-.7},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{-.4,-.7},{-.1,-.9},{
.2,
-.8
},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{.7,-.8},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{
0.,
0.
},{0.,0.},{-.1,-.9},{-.9,.5},{.7,-.8},{0.,0.},{0.,0.},{0.,0.},{
0.,0.
},{-.6,.6},{-.9,.5},{-.9,-.4},{.1,-.5},{-.1,-.9},{-.5,-.3},{
.7,-.8
},{.6,-.6},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{
.7,-.8
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{-.1,-.9},
{.7,-.8},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{-.6,.6},{-.9,
-.4
},{-.1,-.9},{.7,-.8},{0.,0.},{0.,0.},{0.,0.},{.6,-.6},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{-.9,.5},{-.4,-.7},{0.,0.}
,{0.,0.},{0.,0.},{0.,0.},{.7,-.8},{-.9,.5},{-.4,-.7},{.1,-.5},{
-.1,-.9
},{-.5,-.3},{.2,-.8}
};
static doublecomplex csize1[4] = { {0.,0.},{.9,.9},{1.63,1.73},{2.9,2.78}
};
static doublecomplex csize3[14] = { {0.,0.},{0.,0.},{0.,0.},{0.,0.},{
0.,
0.
},{0.,0.},{0.,0.},{1.17,1.17},{1.17,1.17},{1.17,1.17},{
1.17,
1.17
},{1.17,1.17},{1.17,1.17},{1.17,1.17}
};
static doublecomplex csize2[14] /* was [7][2] */ = { {0.,0.},{0.,0.},{
0.,0.
},{0.,0.},{0.,0.},{0.,0.},{0.,0.},{1.54,1.54},{1.54,1.54},{
1.54,1.54
},{1.54,1.54},{1.54,1.54},{1.54,1.54},{1.54,1.54}
};
/* System generated locals */
integer i__1, i__2;
doublecomplex z__1;
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static doublecomplex cdot[1];
static integer lenx, leny, i__;
extern /* Subroutine */ int ctest_(integer *, doublecomplex *,
doublecomplex *, doublecomplex *, doublereal *);
extern /* Double Complex */ VOID zdotc_(doublecomplex *, integer *,
doublecomplex *, integer *, doublecomplex *, integer *);
static integer ksize;
extern /* Subroutine */ int zcopy_(integer *, doublecomplex *, integer *,
doublecomplex *, integer *);
extern /* Double Complex */ VOID zdotu_(doublecomplex *, integer *,
doublecomplex *, integer *, doublecomplex *, integer *);
extern /* Subroutine */ int zswap_(integer *, doublecomplex *, integer *,
doublecomplex *, integer *), zaxpy_(integer *, doublecomplex *,
doublecomplex *, integer *, doublecomplex *, integer *);
static integer ki, kn;
static doublecomplex cx[7], cy[7];
static integer mx, my;
/* Fortran I/O blocks */
static cilist io___48 = { 0, 6, 0, 0, 0 };
#define ct10x_subscr(a_1,a_2,a_3) ((a_3)*4 + (a_2))*7 + a_1 - 36
#define ct10x_ref(a_1,a_2,a_3) ct10x[ct10x_subscr(a_1,a_2,a_3)]
#define ct10y_subscr(a_1,a_2,a_3) ((a_3)*4 + (a_2))*7 + a_1 - 36
#define ct10y_ref(a_1,a_2,a_3) ct10y[ct10y_subscr(a_1,a_2,a_3)]
#define lens_ref(a_1,a_2) lens[(a_2)*4 + a_1 - 5]
#define csize2_subscr(a_1,a_2) (a_2)*7 + a_1 - 8
#define csize2_ref(a_1,a_2) csize2[csize2_subscr(a_1,a_2)]
#define ct6_subscr(a_1,a_2) (a_2)*4 + a_1 - 5
#define ct6_ref(a_1,a_2) ct6[ct6_subscr(a_1,a_2)]
#define ct7_subscr(a_1,a_2) (a_2)*4 + a_1 - 5
#define ct7_ref(a_1,a_2) ct7[ct7_subscr(a_1,a_2)]
#define ct8_subscr(a_1,a_2,a_3) ((a_3)*4 + (a_2))*7 + a_1 - 36
#define ct8_ref(a_1,a_2,a_3) ct8[ct8_subscr(a_1,a_2,a_3)]
for (ki = 1; ki <= 4; ++ki) {
combla_1.incx = incxs[ki - 1];
combla_1.incy = incys[ki - 1];
mx = abs(combla_1.incx);
my = abs(combla_1.incy);
for (kn = 1; kn <= 4; ++kn) {
combla_1.n = ns[kn - 1];
ksize = min(2,kn);
lenx = lens_ref(kn, mx);
leny = lens_ref(kn, my);
for (i__ = 1; i__ <= 7; ++i__) {
i__1 = i__ - 1;
i__2 = i__ - 1;
cx[i__1].r = cx1[i__2].r, cx[i__1].i = cx1[i__2].i;
i__1 = i__ - 1;
i__2 = i__ - 1;
cy[i__1].r = cy1[i__2].r, cy[i__1].i = cy1[i__2].i;
/* L20: */
}
if (combla_1.icase == 1) {
zdotc_(&z__1, &combla_1.n, cx, &combla_1.incx, cy, &
combla_1.incy);
cdot[0].r = z__1.r, cdot[0].i = z__1.i;
ctest_(&c__1, cdot, &ct6_ref(kn, ki), &csize1[kn - 1], sfac);
} else if (combla_1.icase == 2) {
zdotu_(&z__1, &combla_1.n, cx, &combla_1.incx, cy, &
combla_1.incy);
cdot[0].r = z__1.r, cdot[0].i = z__1.i;
ctest_(&c__1, cdot, &ct7_ref(kn, ki), &csize1[kn - 1], sfac);
} else if (combla_1.icase == 3) {
zaxpy_(&combla_1.n, &ca, cx, &combla_1.incx, cy, &
combla_1.incy);
ctest_(&leny, cy, &ct8_ref(1, kn, ki), &csize2_ref(1, ksize),
sfac);
} else if (combla_1.icase == 4) {
zcopy_(&combla_1.n, cx, &combla_1.incx, cy, &combla_1.incy);
ctest_(&leny, cy, &ct10y_ref(1, kn, ki), csize3, &c_b43);
} else if (combla_1.icase == 5) {
zswap_(&combla_1.n, cx, &combla_1.incx, cy, &combla_1.incy);
ctest_(&lenx, cx, &ct10x_ref(1, kn, ki), csize3, &c_b43);
ctest_(&leny, cy, &ct10y_ref(1, kn, ki), csize3, &c_b43);
} else {
s_wsle(&io___48);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK2", (ftnlen)
28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L40: */
}
/* L60: */
}
return 0;
} /* check2_ */
/* Subroutine */ int check2_(real *sfac)
{
/* Initialized data */
static real sa = .3f;
static integer incxs[4] = { 1,2,-2,-1 };
static integer incys[4] = { 1,-2,1,-2 };
static integer lens[8] /* was [4][2] */ = { 1,1,2,4,1,1,3,7 };
static integer ns[4] = { 0,1,2,4 };
static real dx1[7] = { .6f,.1f,-.5f,.8f,.9f,-.3f,-.4f };
static real dy1[7] = { .5f,-.9f,.3f,.7f,-.6f,.2f,.8f };
static real dt7[16] /* was [4][4] */ = { 0.f,.3f,.21f,.62f,0.f,.3f,-.07f,
.85f,0.f,.3f,-.79f,-.74f,0.f,.3f,.33f,1.27f };
static real dt8[112] /* was [7][4][4] */ = { .5f,0.f,0.f,0.f,0.f,
0.f,0.f,.68f,0.f,0.f,0.f,0.f,0.f,0.f,.68f,-.87f,0.f,0.f,0.f,0.f,
0.f,.68f,-.87f,.15f,.94f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,
.68f,0.f,0.f,0.f,0.f,0.f,0.f,.35f,-.9f,.48f,0.f,0.f,0.f,0.f,.38f,
-.9f,.57f,.7f,-.75f,.2f,.98f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.68f,0.f,
0.f,0.f,0.f,0.f,0.f,.35f,-.72f,0.f,0.f,0.f,0.f,0.f,.38f,-.63f,
.15f,.88f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.68f,0.f,0.f,
0.f,0.f,0.f,0.f,.68f,-.9f,.33f,0.f,0.f,0.f,0.f,.68f,-.9f,.33f,.7f,
-.75f,.2f,1.04f };
static real dt10x[112] /* was [7][4][4] */ = { .6f,0.f,0.f,0.f,0.f,
0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.5f,-.9f,0.f,0.f,0.f,0.f,0.f,
.5f,-.9f,.3f,.7f,0.f,0.f,0.f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,.5f,0.f,
0.f,0.f,0.f,0.f,0.f,.3f,.1f,.5f,0.f,0.f,0.f,0.f,.8f,.1f,-.6f,.8f,
.3f,-.3f,.5f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,
0.f,-.9f,.1f,.5f,0.f,0.f,0.f,0.f,.7f,.1f,.3f,.8f,-.9f,-.3f,.5f,
.6f,0.f,0.f,0.f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.5f,.3f,
0.f,0.f,0.f,0.f,0.f,.5f,.3f,-.6f,.8f,0.f,0.f,0.f };
static real dt10y[112] /* was [7][4][4] */ = { .5f,0.f,0.f,0.f,0.f,
0.f,0.f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,.6f,.1f,0.f,0.f,0.f,0.f,0.f,
.6f,.1f,-.5f,.8f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.6f,0.f,
0.f,0.f,0.f,0.f,0.f,-.5f,-.9f,.6f,0.f,0.f,0.f,0.f,-.4f,-.9f,.9f,
.7f,-.5f,.2f,.6f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.6f,0.f,0.f,0.f,0.f,
0.f,0.f,-.5f,.6f,0.f,0.f,0.f,0.f,0.f,-.4f,.9f,-.5f,.6f,0.f,0.f,
0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,.6f,
-.9f,.1f,0.f,0.f,0.f,0.f,.6f,-.9f,.1f,.7f,-.5f,.2f,.8f };
static real ssize1[4] = { 0.f,.3f,1.6f,3.2f };
static real ssize2[28] /* was [14][2] */ = { 0.f,0.f,0.f,0.f,0.f,0.f,
0.f,0.f,0.f,0.f,0.f,0.f,0.f,0.f,1.17f,1.17f,1.17f,1.17f,1.17f,
1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f };
/* System generated locals */
integer i__1;
real r__1;
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
integer i__, j, ki, kn, mx, my;
real sx[7], sy[7], stx[7], sty[7];
integer lenx, leny;
extern doublereal sdot_(integer *, real *, integer *, real *, integer *);
integer ksize;
extern /* Subroutine */ int scopy_(integer *, real *, integer *, real *,
integer *), sswap_(integer *, real *, integer *, real *, integer *
), stest_(integer *, real *, real *, real *, real *), saxpy_(
integer *, real *, real *, integer *, real *, integer *), stest1_(
real *, real *, real *, real *);
/* Fortran I/O blocks */
static cilist io___63 = { 0, 6, 0, 0, 0 };
/* .. Parameters .. */
/* .. Scalar Arguments .. */
/* .. Scalars in Common .. */
/* .. Local Scalars .. */
/* .. Local Arrays .. */
/* .. External Functions .. */
/* .. External Subroutines .. */
/* .. Intrinsic Functions .. */
/* .. Common blocks .. */
/* .. Data statements .. */
/* .. Executable Statements .. */
for (ki = 1; ki <= 4; ++ki) {
combla_1.incx = incxs[ki - 1];
combla_1.incy = incys[ki - 1];
mx = abs(combla_1.incx);
my = abs(combla_1.incy);
for (kn = 1; kn <= 4; ++kn) {
combla_1.n = ns[kn - 1];
ksize = min(2,kn);
lenx = lens[kn + (mx << 2) - 5];
leny = lens[kn + (my << 2) - 5];
/* .. Initialize all argument arrays .. */
for (i__ = 1; i__ <= 7; ++i__) {
sx[i__ - 1] = dx1[i__ - 1];
sy[i__ - 1] = dy1[i__ - 1];
/* L20: */
}
if (combla_1.icase == 1) {
/* .. SDOT .. */
r__1 = sdot_(&combla_1.n, sx, &combla_1.incx, sy, &
combla_1.incy);
stest1_(&r__1, &dt7[kn + (ki << 2) - 5], &ssize1[kn - 1],
sfac);
} else if (combla_1.icase == 2) {
/* .. SAXPY .. */
saxpy_(&combla_1.n, &sa, sx, &combla_1.incx, sy, &
combla_1.incy);
i__1 = leny;
for (j = 1; j <= i__1; ++j) {
sty[j - 1] = dt8[j + (kn + (ki << 2)) * 7 - 36];
/* L40: */
}
stest_(&leny, sy, sty, &ssize2[ksize * 14 - 14], sfac);
} else if (combla_1.icase == 5) {
/* .. SCOPY .. */
for (i__ = 1; i__ <= 7; ++i__) {
sty[i__ - 1] = dt10y[i__ + (kn + (ki << 2)) * 7 - 36];
/* L60: */
}
scopy_(&combla_1.n, sx, &combla_1.incx, sy, &combla_1.incy);
stest_(&leny, sy, sty, ssize2, &c_b34);
} else if (combla_1.icase == 6) {
/* .. SSWAP .. */
sswap_(&combla_1.n, sx, &combla_1.incx, sy, &combla_1.incy);
for (i__ = 1; i__ <= 7; ++i__) {
stx[i__ - 1] = dt10x[i__ + (kn + (ki << 2)) * 7 - 36];
sty[i__ - 1] = dt10y[i__ + (kn + (ki << 2)) * 7 - 36];
/* L80: */
}
stest_(&lenx, sx, stx, ssize2, &c_b34);
stest_(&leny, sy, sty, ssize2, &c_b34);
} else {
s_wsle(&io___63);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK2", (ftnlen)
28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L100: */
}
/* L120: */
}
return 0;
} /* check2_ */
/* ********** */
/* Main program */ int MAIN__(void)
{
/* Initialized data */
static integer nread = 5;
static integer nwrite = 6;
static doublereal one = 1.;
static doublereal ten = 10.;
/* Format strings */
static char fmt_50[] = "(3i5)";
static char fmt_60[] = "(////5x,\002 PROBLEM\002,i5,5x,\002 DIMENSION"
"\002,i5,5x//)";
static char fmt_70[] = "(5x,\002 INITIAL L2 NORM OF THE RESIDUALS\002,d1"
"5.7//5x,\002 FINAL L2 NORM OF THE RESIDUALS \002,d15.7//5x,\002"
" NUMBER OF FUNCTION EVALUATIONS \002,i10//5x,\002 EXIT PARAMETER"
"\002,18x,i10//5x,\002 FINAL APPROXIMATE SOLUTION\002//(5x,5d15.7"
"))";
static char fmt_80[] = "(\0021SUMMARY OF \002,i3,\002 CALLS TO HYBRD1"
"\002/)";
static char fmt_90[] = "(\002 NPROB N NFEV INFO FINAL L2 NORM\002"
"/)";
static char fmt_100[] = "(i4,i6,i7,i6,1x,d15.7)";
/* System generated locals */
integer i__1, i__2;
/* Builtin functions */
double sqrt(doublereal);
integer s_rsfe(cilist *), do_fio(integer *, char *, ftnlen), e_rsfe(void),
s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static integer i__, k, n;
static doublereal x[40];
static integer ic, na[60], nf[60];
static doublereal wa[2660];
static integer np[60], nx[60];
extern /* Subroutine */ int fcn_();
static doublereal fnm[60];
static integer lwa;
static doublereal tol, fvec[40];
static integer info;
extern doublereal enorm_(integer *, doublereal *);
extern /* Subroutine */ int hybrd1_(U_fp, integer *, doublereal *,
doublereal *, doublereal *, integer *, doublereal *, integer *);
static doublereal fnorm1, fnorm2;
extern /* Subroutine */ int vecfcn_(integer *, doublereal *, doublereal *,
integer *);
static doublereal factor;
extern doublereal dpmpar_(integer *);
static integer ntries;
extern /* Subroutine */ int initpt_(integer *, doublereal *, integer *,
doublereal *);
/* Fortran I/O blocks */
static cilist io___8 = { 0, 0, 0, fmt_50, 0 };
static cilist io___16 = { 0, 0, 0, fmt_60, 0 };
static cilist io___25 = { 0, 0, 0, fmt_70, 0 };
static cilist io___27 = { 0, 0, 0, fmt_80, 0 };
static cilist io___28 = { 0, 0, 0, fmt_90, 0 };
static cilist io___29 = { 0, 0, 0, fmt_100, 0 };
/* LOGICAL INPUT UNIT IS ASSUMED TO BE NUMBER 5. */
/* LOGICAL OUTPUT UNIT IS ASSUMED TO BE NUMBER 6. */
tol = sqrt(dpmpar_(&c__1));
lwa = 2660;
ic = 0;
L10:
io___8.ciunit = nread;
s_rsfe(&io___8);
do_fio(&c__1, (char *)&refnum_1.nprob, (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&n, (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&ntries, (ftnlen)sizeof(integer));
e_rsfe();
if (refnum_1.nprob <= 0) {
goto L30;
}
factor = one;
i__1 = ntries;
for (k = 1; k <= i__1; ++k) {
++ic;
initpt_(&n, x, &refnum_1.nprob, &factor);
vecfcn_(&n, x, fvec, &refnum_1.nprob);
fnorm1 = enorm_(&n, fvec);
io___16.ciunit = nwrite;
s_wsfe(&io___16);
do_fio(&c__1, (char *)&refnum_1.nprob, (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&n, (ftnlen)sizeof(integer));
e_wsfe();
refnum_1.nfev = 0;
hybrd1_((U_fp)fcn_, &n, x, fvec, &tol, &info, wa, &lwa);
fnorm2 = enorm_(&n, fvec);
np[ic - 1] = refnum_1.nprob;
na[ic - 1] = n;
nf[ic - 1] = refnum_1.nfev;
nx[ic - 1] = info;
fnm[ic - 1] = fnorm2;
io___25.ciunit = nwrite;
s_wsfe(&io___25);
do_fio(&c__1, (char *)&fnorm1, (ftnlen)sizeof(doublereal));
do_fio(&c__1, (char *)&fnorm2, (ftnlen)sizeof(doublereal));
do_fio(&c__1, (char *)&refnum_1.nfev, (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&info, (ftnlen)sizeof(integer));
i__2 = n;
for (i__ = 1; i__ <= i__2; ++i__) {
do_fio(&c__1, (char *)&x[i__ - 1], (ftnlen)sizeof(doublereal));
}
e_wsfe();
factor = ten * factor;
/* L20: */
}
goto L10;
L30:
io___27.ciunit = nwrite;
s_wsfe(&io___27);
do_fio(&c__1, (char *)&ic, (ftnlen)sizeof(integer));
e_wsfe();
io___28.ciunit = nwrite;
s_wsfe(&io___28);
e_wsfe();
i__1 = ic;
for (i__ = 1; i__ <= i__1; ++i__) {
io___29.ciunit = nwrite;
s_wsfe(&io___29);
do_fio(&c__1, (char *)&np[i__ - 1], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&na[i__ - 1], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&nf[i__ - 1], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&nx[i__ - 1], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&fnm[i__ - 1], (ftnlen)sizeof(doublereal));
e_wsfe();
/* L40: */
}
s_stop("", (ftnlen)0);
/* LAST CARD OF DRIVER. */
return 0;
} /* MAIN__ */
/* Subroutine */ int check3_(real *sfac)
{
/* Initialized data */
static integer incxs[4] = { 1,2,-2,-1 };
static integer incys[4] = { 1,-2,1,-2 };
static integer lens[8] /* was [4][2] */ = { 1,1,2,4,1,1,3,7 };
static integer ns[4] = { 0,1,2,4 };
static real dx1[7] = { .6f,.1f,-.5f,.8f,.9f,-.3f,-.4f };
static real dy1[7] = { .5f,-.9f,.3f,.7f,-.6f,.2f,.8f };
static real sc = .8f;
static real ss = .6f;
static real dt9x[112] /* was [7][4][4] */ = { .6f,0.f,0.f,0.f,0.f,
0.f,0.f,.78f,0.f,0.f,0.f,0.f,0.f,0.f,.78f,-.46f,0.f,0.f,0.f,0.f,
0.f,.78f,-.46f,-.22f,1.06f,0.f,0.f,0.f,.6f,0.f,0.f,0.f,0.f,0.f,
0.f,.78f,0.f,0.f,0.f,0.f,0.f,0.f,.66f,.1f,-.1f,0.f,0.f,0.f,0.f,
.96f,.1f,-.76f,.8f,.9f,-.3f,-.02f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,
.78f,0.f,0.f,0.f,0.f,0.f,0.f,-.06f,.1f,-.1f,0.f,0.f,0.f,0.f,.9f,
.1f,-.22f,.8f,.18f,-.3f,-.02f,.6f,0.f,0.f,0.f,0.f,0.f,0.f,.78f,
0.f,0.f,0.f,0.f,0.f,0.f,.78f,.26f,0.f,0.f,0.f,0.f,0.f,.78f,.26f,
-.76f,1.12f,0.f,0.f,0.f };
static real dt9y[112] /* was [7][4][4] */ = { .5f,0.f,0.f,0.f,0.f,
0.f,0.f,.04f,0.f,0.f,0.f,0.f,0.f,0.f,.04f,-.78f,0.f,0.f,0.f,0.f,
0.f,.04f,-.78f,.54f,.08f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,
.04f,0.f,0.f,0.f,0.f,0.f,0.f,.7f,-.9f,-.12f,0.f,0.f,0.f,0.f,.64f,
-.9f,-.3f,.7f,-.18f,.2f,.28f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.04f,0.f,
0.f,0.f,0.f,0.f,0.f,.7f,-1.08f,0.f,0.f,0.f,0.f,0.f,.64f,-1.26f,
.54f,.2f,0.f,0.f,0.f,.5f,0.f,0.f,0.f,0.f,0.f,0.f,.04f,0.f,0.f,0.f,
0.f,0.f,0.f,.04f,-.9f,.18f,0.f,0.f,0.f,0.f,.04f,-.9f,.18f,.7f,
-.18f,.2f,.16f };
static real ssize2[28] /* was [14][2] */ = { 0.f,0.f,0.f,0.f,0.f,0.f,
0.f,0.f,0.f,0.f,0.f,0.f,0.f,0.f,1.17f,1.17f,1.17f,1.17f,1.17f,
1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f,1.17f };
/* Builtin functions */
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
integer i__, k, ki, kn, mx, my;
real sx[7], sy[7], stx[7], sty[7];
integer lenx, leny;
real mwpc[11];
integer mwpn[11];
real mwps[11];
extern /* Subroutine */ int srot_(integer *, real *, integer *, real *,
integer *, real *, real *);
real mwpx[5], mwpy[5];
integer ksize;
real copyx[5], copyy[5];
extern /* Subroutine */ int stest_(integer *, real *, real *, real *,
real *);
real mwptx[55] /* was [11][5] */, mwpty[55] /* was [11][5] */;
integer mwpinx[11], mwpiny[11];
real mwpstx[5], mwpsty[5];
/* Fortran I/O blocks */
static cilist io___88 = { 0, 6, 0, 0, 0 };
/* .. Parameters .. */
/* .. Scalar Arguments .. */
/* .. Scalars in Common .. */
/* .. Local Scalars .. */
/* .. Local Arrays .. */
/* .. External Subroutines .. */
/* .. Intrinsic Functions .. */
/* .. Common blocks .. */
/* .. Data statements .. */
/* .. Executable Statements .. */
for (ki = 1; ki <= 4; ++ki) {
combla_1.incx = incxs[ki - 1];
combla_1.incy = incys[ki - 1];
mx = abs(combla_1.incx);
my = abs(combla_1.incy);
for (kn = 1; kn <= 4; ++kn) {
combla_1.n = ns[kn - 1];
ksize = min(2,kn);
lenx = lens[kn + (mx << 2) - 5];
leny = lens[kn + (my << 2) - 5];
if (combla_1.icase == 4) {
/* .. SROT .. */
for (i__ = 1; i__ <= 7; ++i__) {
sx[i__ - 1] = dx1[i__ - 1];
sy[i__ - 1] = dy1[i__ - 1];
stx[i__ - 1] = dt9x[i__ + (kn + (ki << 2)) * 7 - 36];
sty[i__ - 1] = dt9y[i__ + (kn + (ki << 2)) * 7 - 36];
/* L20: */
}
srot_(&combla_1.n, sx, &combla_1.incx, sy, &combla_1.incy, &
sc, &ss);
stest_(&lenx, sx, stx, &ssize2[ksize * 14 - 14], sfac);
stest_(&leny, sy, sty, &ssize2[ksize * 14 - 14], sfac);
} else {
s_wsle(&io___88);
do_lio(&c__9, &c__1, " Shouldn't be here in CHECK3", (ftnlen)
28);
e_wsle();
s_stop("", (ftnlen)0);
}
/* L40: */
}
/* L60: */
}
mwpc[0] = 1.f;
for (i__ = 2; i__ <= 11; ++i__) {
mwpc[i__ - 1] = 0.f;
/* L80: */
}
mwps[0] = 0.f;
for (i__ = 2; i__ <= 6; ++i__) {
mwps[i__ - 1] = 1.f;
/* L100: */
}
for (i__ = 7; i__ <= 11; ++i__) {
mwps[i__ - 1] = -1.f;
/* L120: */
}
mwpinx[0] = 1;
mwpinx[1] = 1;
mwpinx[2] = 1;
mwpinx[3] = -1;
mwpinx[4] = 1;
mwpinx[5] = -1;
mwpinx[6] = 1;
mwpinx[7] = 1;
mwpinx[8] = -1;
mwpinx[9] = 1;
mwpinx[10] = -1;
mwpiny[0] = 1;
mwpiny[1] = 1;
mwpiny[2] = -1;
mwpiny[3] = -1;
mwpiny[4] = 2;
mwpiny[5] = 1;
mwpiny[6] = 1;
mwpiny[7] = -1;
mwpiny[8] = -1;
mwpiny[9] = 2;
mwpiny[10] = 1;
for (i__ = 1; i__ <= 11; ++i__) {
mwpn[i__ - 1] = 5;
/* L140: */
}
mwpn[4] = 3;
mwpn[9] = 3;
for (i__ = 1; i__ <= 5; ++i__) {
mwpx[i__ - 1] = (real) i__;
mwpy[i__ - 1] = (real) i__;
mwptx[i__ * 11 - 11] = (real) i__;
mwpty[i__ * 11 - 11] = (real) i__;
mwptx[i__ * 11 - 10] = (real) i__;
mwpty[i__ * 11 - 10] = (real) (-i__);
mwptx[i__ * 11 - 9] = (real) (6 - i__);
mwpty[i__ * 11 - 9] = (real) (i__ - 6);
mwptx[i__ * 11 - 8] = (real) i__;
mwpty[i__ * 11 - 8] = (real) (-i__);
mwptx[i__ * 11 - 6] = (real) (6 - i__);
mwpty[i__ * 11 - 6] = (real) (i__ - 6);
mwptx[i__ * 11 - 5] = (real) (-i__);
mwpty[i__ * 11 - 5] = (real) i__;
mwptx[i__ * 11 - 4] = (real) (i__ - 6);
mwpty[i__ * 11 - 4] = (real) (6 - i__);
mwptx[i__ * 11 - 3] = (real) (-i__);
mwpty[i__ * 11 - 3] = (real) i__;
mwptx[i__ * 11 - 1] = (real) (i__ - 6);
mwpty[i__ * 11 - 1] = (real) (6 - i__);
/* L160: */
}
mwptx[4] = 1.f;
mwptx[15] = 3.f;
mwptx[26] = 5.f;
mwptx[37] = 4.f;
mwptx[48] = 5.f;
mwpty[4] = -1.f;
mwpty[15] = 2.f;
mwpty[26] = -2.f;
mwpty[37] = 4.f;
mwpty[48] = -3.f;
mwptx[9] = -1.f;
mwptx[20] = -3.f;
mwptx[31] = -5.f;
mwptx[42] = 4.f;
mwptx[53] = 5.f;
mwpty[9] = 1.f;
mwpty[20] = 2.f;
mwpty[31] = 2.f;
mwpty[42] = 4.f;
mwpty[53] = 3.f;
for (i__ = 1; i__ <= 11; ++i__) {
combla_1.incx = mwpinx[i__ - 1];
combla_1.incy = mwpiny[i__ - 1];
for (k = 1; k <= 5; ++k) {
copyx[k - 1] = mwpx[k - 1];
copyy[k - 1] = mwpy[k - 1];
mwpstx[k - 1] = mwptx[i__ + k * 11 - 12];
mwpsty[k - 1] = mwpty[i__ + k * 11 - 12];
/* L180: */
}
srot_(&mwpn[i__ - 1], copyx, &combla_1.incx, copyy, &combla_1.incy, &
mwpc[i__ - 1], &mwps[i__ - 1]);
stest_(&c__5, copyx, mwpstx, mwpstx, sfac);
stest_(&c__5, copyy, mwpsty, mwpsty, sfac);
/* L200: */
}
return 0;
} /* check3_ */
integer i1mach_(integer *i__)
{
/* Initialized data */
static integer t3e[3] = { 9777664,5323660,46980 };
static integer sc = 0;
/* Format strings */
static char fmt_9010[] = "(/\002 Adjust autodoubled I1MACH by uncommenti"
"ng data\002/\002 statements appropriate for your machine and set"
"ting\002/\002 IMACH(I) = IMACH(I+3) for I = 11, 12, and 13.\002)";
static char fmt_9020[] = "(/\002 Adjust I1MACH by uncommenting data stat"
"ements\002/\002 appropriate for your machine.\002)";
/* System generated locals */
integer ret_val;
static integer equiv_0[16];
static real equiv_1[2];
/* Builtin functions */
integer s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Local variables */
static integer j, k, i3;
#define imach (equiv_0)
#define rmach (equiv_1)
extern /* Subroutine */ int i1mcr1_(integer *, integer *, integer *,
integer *, integer *);
#define small ((integer *)equiv_1)
#define output (equiv_0 + 3)
/* Fortran I/O blocks */
static cilist io___7 = { 0, 6, 0, fmt_9010, 0 };
static cilist io___11 = { 0, 6, 0, fmt_9020, 0 };
static cilist io___12 = { 0, 6, 0, 0, 0 };
/* I1MACH( 1) = THE STANDARD INPUT UNIT. */
/* I1MACH( 2) = THE STANDARD OUTPUT UNIT. */
/* I1MACH( 3) = THE STANDARD PUNCH UNIT. */
/* I1MACH( 4) = THE STANDARD ERROR MESSAGE UNIT. */
/* I1MACH( 5) = THE NUMBER OF BITS PER INTEGER STORAGE UNIT. */
/* I1MACH( 6) = THE NUMBER OF CHARACTERS PER CHARACTER STORAGE UNIT. */
/* INTEGERS HAVE FORM SIGN ( X(S-1)*A**(S-1) + ... + X(1)*A + X(0) ) */
/* I1MACH( 7) = A, THE BASE. */
/* I1MACH( 8) = S, THE NUMBER OF BASE-A DIGITS. */
/* I1MACH( 9) = A**S - 1, THE LARGEST MAGNITUDE. */
/* FLOATS HAVE FORM SIGN (B**E)*( (X(1)/B) + ... + (X(T)/B**T) ) */
/* WHERE EMIN .LE. E .LE. EMAX. */
/* I1MACH(10) = B, THE BASE. */
/* SINGLE-PRECISION */
/* I1MACH(11) = T, THE NUMBER OF BASE-B DIGITS. */
/* I1MACH(12) = EMIN, THE SMALLEST EXPONENT E. */
/* I1MACH(13) = EMAX, THE LARGEST EXPONENT E. */
/* DOUBLE-PRECISION */
/* I1MACH(14) = T, THE NUMBER OF BASE-B DIGITS. */
/* I1MACH(15) = EMIN, THE SMALLEST EXPONENT E. */
/* I1MACH(16) = EMAX, THE LARGEST EXPONENT E. */
/* THIS VERSION ADAPTS AUTOMATICALLY TO MOST CURRENT MACHINES, */
/* INCLUDING AUTO-DOUBLE COMPILERS. */
/* TO COMPILE ON OLDER MACHINES, ADD A C IN COLUMN 1 */
/* ON THE NEXT LINE */
/* AND REMOVE THE C FROM COLUMN 1 IN ONE OF THE SECTIONS BELOW. */
/* CONSTANTS FOR EVEN OLDER MACHINES CAN BE OBTAINED BY */
/* mail [email protected] */
/* send old1mach from blas */
/* PLEASE SEND CORRECTIONS TO dmg OR [email protected]. */
/* MACHINE CONSTANTS FOR THE HONEYWELL DPS 8/70 SERIES. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 43 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / O377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 63 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SC/987/ */
/* MACHINE CONSTANTS FOR PDP-11 FORTRANS SUPPORTING */
/* 32-BIT INTEGER ARITHMETIC. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 56 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SC/987/ */
/* MACHINE CONSTANTS FOR THE UNIVAC 1100 SERIES. */
/* NOTE THAT THE PUNCH UNIT, I1MACH(3), HAS BEEN SET TO 7 */
/* WHICH IS APPROPRIATE FOR THE UNIVAC-FOR SYSTEM. */
/* IF YOU HAVE THE UNIVAC-FTN SYSTEM, SET IT TO 1. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 6 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / O377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -128 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 60 / */
/* DATA IMACH(15) /-1024 / */
/* DATA IMACH(16) / 1023 /, SC/987/ */
if (sc != 987) {
/* *** CHECK FOR AUTODOUBLE *** */
small[1] = 0;
*rmach = 1e13f;
if (small[1] != 0) {
/* *** AUTODOUBLED *** */
if (small[0] == 1117925532 && small[1] == -448790528 || small[1]
== 1117925532 && small[0] == -448790528) {
/* *** IEEE *** */
imach[9] = 2;
imach[13] = 53;
imach[14] = -1021;
imach[15] = 1024;
} else if (small[0] == -2065213935 && small[1] == 10752) {
/* *** VAX WITH D_FLOATING *** */
imach[9] = 2;
imach[13] = 56;
imach[14] = -127;
imach[15] = 127;
} else if (small[0] == 1267827943 && small[1] == 704643072) {
/* *** IBM MAINFRAME *** */
imach[9] = 16;
imach[13] = 14;
imach[14] = -64;
imach[15] = 63;
} else {
s_wsfe(&io___7);
e_wsfe();
s_stop("777", (ftnlen)3);
}
imach[10] = imach[13];
imach[11] = imach[14];
imach[12] = imach[15];
} else {
*rmach = 1234567.f;
if (small[0] == 1234613304) {
/* *** IEEE *** */
imach[9] = 2;
imach[10] = 24;
imach[11] = -125;
imach[12] = 128;
imach[13] = 53;
imach[14] = -1021;
imach[15] = 1024;
sc = 987;
} else if (small[0] == -1271379306) {
/* *** VAX *** */
imach[9] = 2;
imach[10] = 24;
imach[11] = -127;
imach[12] = 127;
imach[13] = 56;
imach[14] = -127;
imach[15] = 127;
sc = 987;
} else if (small[0] == 1175639687) {
/* *** IBM MAINFRAME *** */
imach[9] = 16;
imach[10] = 6;
imach[11] = -64;
imach[12] = 63;
imach[13] = 14;
imach[14] = -64;
imach[15] = 63;
sc = 987;
} else if (small[0] == 1251390520) {
/* *** CONVEX C-1 *** */
imach[9] = 2;
imach[10] = 24;
imach[11] = -128;
imach[12] = 127;
imach[13] = 53;
imach[14] = -1024;
imach[15] = 1023;
} else {
for (i3 = 1; i3 <= 3; ++i3) {
j = small[0] / 10000000;
k = small[0] - j * 10000000;
if (k != t3e[i3 - 1]) {
goto L20;
}
small[0] = j;
/* L10: */
}
/* *** CRAY T3E *** */
imach[0] = 5;
imach[1] = 6;
imach[2] = 0;
imach[3] = 0;
imach[4] = 64;
imach[5] = 8;
imach[6] = 2;
imach[7] = 63;
i1mcr1_(&imach[8], &k, &c__32767, &c_b8, &c_b8);
imach[9] = 2;
imach[10] = 53;
imach[11] = -1021;
imach[12] = 1024;
imach[13] = 53;
imach[14] = -1021;
imach[15] = 1024;
goto L35;
L20:
i1mcr1_(&j, &k, &c__16405, &c_b12, &c__0);
if (small[0] != j) {
s_wsfe(&io___11);
e_wsfe();
s_stop("777", (ftnlen)3);
}
/* *** CRAY 1, XMP, 2, AND 3 *** */
imach[0] = 5;
imach[1] = 6;
imach[2] = 102;
imach[3] = 6;
imach[4] = 46;
imach[5] = 8;
imach[6] = 2;
imach[7] = 45;
i1mcr1_(&imach[8], &k, &c__0, &c_b18, &c_b8);
imach[9] = 2;
imach[10] = 47;
imach[11] = -8188;
imach[12] = 8189;
imach[13] = 94;
imach[14] = -8141;
imach[15] = 8189;
goto L35;
}
}
imach[0] = 5;
imach[1] = 6;
imach[2] = 7;
imach[3] = 6;
imach[4] = 32;
imach[5] = 4;
imach[6] = 2;
imach[7] = 31;
imach[8] = 2147483647;
L35:
sc = 987;
}
if (*i__ < 1 || *i__ > 16) {
goto L40;
}
ret_val = imach[*i__ - 1];
return ret_val;
L40:
s_wsle(&io___12);
do_lio(&c__9, &c__1, "I1MACH(I): I =", (ftnlen)14);
do_lio(&c__3, &c__1, (char *)&(*i__), (ftnlen)sizeof(integer));
do_lio(&c__9, &c__1, " is out of bounds.", (ftnlen)18);
e_wsle();
s_stop("", (ftnlen)0);
/* /+ C source for I1MACH -- remove the * in column 1 +/ */
/* /+ Note that some values may need changing. +/ */
/* #include <stdio.h> */
/* #include <float.h> */
/* #include <limits.h> */
/* #include <math.h> */
/* long i1mach_(long *i) */
/* { */
/* switch(*i){ */
/* case 1: return 5; /+ standard input +/ */
/* case 2: return 6; /+ standard output +/ */
/* case 3: return 7; /+ standard punch +/ */
/* case 4: return 0; /+ standard error +/ */
/* case 5: return 32; /+ bits per integer +/ */
/* case 6: return sizeof(int); */
/* case 7: return 2; /+ base for integers +/ */
/* case 8: return 31; /+ digits of integer base +/ */
/* case 9: return LONG_MAX; */
/* case 10: return FLT_RADIX; */
/* case 11: return FLT_MANT_DIG; */
/* case 12: return FLT_MIN_EXP; */
/* case 13: return FLT_MAX_EXP; */
/* case 14: return DBL_MANT_DIG; */
/* case 15: return DBL_MIN_EXP; */
/* case 16: return DBL_MAX_EXP; */
/* } */
/* fprintf(stderr, "invalid argument: i1mach(%ld)\n", *i); */
/* exit(1);return 0; /+ some compilers demand return values +/ */
/* } */
return ret_val;
} /* i1mach_ */
/* Subroutine */ int consts_(doublereal *coord)
{
/* System generated locals */
integer i__1, i__2, i__3, i__4;
doublereal d__1, d__2, d__3, d__4;
/* Builtin functions */
double sqrt(doublereal);
integer s_wsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_wsle(void);
/* Subroutine */ int s_stop(char *, ftnlen);
double cos(doublereal), pow_dd(doublereal *, doublereal *);
/* Local variables */
static integer i__, j, k, l;
static doublereal r__, x;
static integer i0, j1, j2, n0[2];
static doublereal x1, x2, x3, y1, y2, y3, aa;
static integer ii;
static doublereal ds, xa[3], ri, rj;
#define iw ((integer *)&chanel_1 + 5)
static doublereal xi[3], xj[3];
static integer ix;
static doublereal sp, xx[3];
static integer nn1, nn2, nn3;
static doublereal aij;
static logical din[1082];
static integer ipm, ips, jps;
static doublereal spm;
#define xsp ((doublereal *)&solv_1 + 161325)
static doublereal c2ds;
static integer nps0, nps3, nara, nari, narj, info, jmax;
static doublereal sdis, dist;
static integer ipiv[400], nset[64920];
static logical isup;
static doublereal sdis0, dist1, dist2, dist3, fdiag;
static integer narea, nsetf[400], inset;
extern /* Subroutine */ int dgetrf_(integer *, integer *, doublereal *,
integer *, integer *, integer *), dgetri_(integer *, doublereal *,
integer *, integer *, doublereal *, integer *, integer *);
static integer nsetfi, nsetfj, maxnps;
static doublereal sininv;
/* Fortran I/O blocks */
static cilist io___6 = { 0, 0, 0, 0, 0 };
static cilist io___43 = { 0, 0, 0, 0, 0 };
static cilist io___65 = { 0, 6, 0, 0, 0 };
static cilist io___66 = { 0, 6, 0, 0, 0 };
/* THIS ROUTINE CONSTRUCTS OR UPDATES THE SOLVENT-ACCESSIBLE */
/* SURFACE (SAS) */
/* COMDECK SIZES */
/* *********************************************************************** */
/* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. */
/* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: */
/* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) */
/* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. */
/* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) */
/* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) */
/* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE */
/* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE */
/* *********************************************************************** */
/* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER */
/* *********************************************************************** */
/* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS */
/* NAME DEFINITION */
/* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. */
/* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. */
/* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. */
/* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. */
/* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXHES AREA OF HESSIAN MATRIX */
/* MAXALL LARGER THAN MAXORB OR MAXPAR. */
/* *********************************************************************** */
/* *********************************************************************** */
/* DECK MOPAC */
/* Parameter adjustments */
coord -= 4;
/* Function Body */
solv_1.nps = solvps_1.npsx;
solv_1.nps2 = solvps_1.nps2x;
isup = solv_1.nps > 0;
n0[0] = solv_1.nps2;
n0[1] = -solv_1.nps;
maxnps = sqrt(324000.25099999999f) - solv_1.nden - .5f;
maxnps = min(maxnps,400);
if (maxnps < molkst_1.numat * 3) {
io___6.ciunit = *iw;
s_wsle(&io___6);
do_lio(&c__9, &c__1, " PARAMETER LENABC MUST BE INCREASED FOR THIS S"
"YSTEM", (ftnlen)51);
e_wsle();
s_stop(" PARAMETER LENABC MUST BE INCREASED FOR THIS SYSTEM", (ftnlen)
51);
}
if (isup) {
nps3 = 400 - solv_1.nps;
for (i__ = solv_1.nps; i__ >= 1; --i__) {
solvi_1.iatsp[nps3 + i__ - 1] = solvi_1.iatsp[i__ - 1];
for (ix = 1; ix <= 3; ++ix) {
solv_1.cosurf[ix + (nps3 + i__) * 3 - 4] = solv_1.cosurf[ix +
i__ * 3 - 4];
/* L10: */
}
}
++nps3;
}
sdis = 0.;
fdiag = sqrt(1082.) * 1.05;
inset = 1;
solvi_1.iatsp[400] = 0;
solv_1.nps = 0;
areavd_1.area = 0.;
i__1 = molkst_1.numat;
for (i__ = 1; i__ <= i__1; ++i__) {
ds = sqrt(4. / solv_1.nspa);
if (molkst_1.nat[i__ - 1] == 1) {
ds *= 2;
}
c2ds = cos(ds * 2.);
r__ = solv_1.srad[i__ - 1];
ri = r__ - solv_1.rds;
for (ix = 1; ix <= 3; ++ix) {
/* L20: */
xa[ix - 1] = coord[ix + i__ * 3];
}
nps0 = solv_1.nps + 1;
if (isup) {
if (solv_1.nps >= nps3) {
s_stop("NPS .GT. NPS3", (ftnlen)13);
}
solv_1.nps2 = nps3;
/* IF (IATSP(NPS0) .NE. I) GO TO 340 */
for (ips = solv_1.nps2; ips <= 401; ++ips) {
/* L30: */
if (solvi_1.iatsp[ips - 1] != i__) {
goto L40;
}
}
L40:
nps3 = ips;
/* TRANSFORM COSURF ACCORDING TO TM(INV) */
i__2 = nps3 - 1;
for (j = solv_1.nps2; j <= i__2; ++j) {
xx[0] = solv_1.cosurf[j * 3 - 3];
xx[1] = solv_1.cosurf[j * 3 - 2];
xx[2] = solv_1.cosurf[j * 3 - 1];
solv_1.cosurf[j * 3 - 3] = xx[0] * solv_1.tm[(i__ * 3 + 1) *
3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 2) * 3 - 12] +
xx[2] * solv_1.tm[(i__ * 3 + 3) * 3 - 12];
solv_1.cosurf[j * 3 - 2] = xx[0] * solv_1.tm[(i__ * 3 + 1) *
3 - 11] + xx[1] * solv_1.tm[(i__ * 3 + 2) * 3 - 11] +
xx[2] * solv_1.tm[(i__ * 3 + 3) * 3 - 11];
solv_1.cosurf[j * 3 - 1] = xx[0] * solv_1.tm[(i__ * 3 + 1) *
3 - 10] + xx[1] * solv_1.tm[(i__ * 3 + 2) * 3 - 10] +
xx[2] * solv_1.tm[(i__ * 3 + 3) * 3 - 10];
/* L50: */
}
nn1 = dirvec_1.nn[i__ * 3 - 3];
nn2 = dirvec_1.nn[i__ * 3 - 2];
nn3 = dirvec_1.nn[i__ * 3 - 1];
} else {
/* SEARCH FOR 3 NEAREST NEIGHBOR ATOMS */
dist1 = 1e20;
dist2 = 1e20;
dist3 = 1e20;
nn1 = 0;
nn2 = 0;
nn3 = 0;
i__2 = molkst_1.numat;
for (j = 1; j <= i__2; ++j) {
if (j == i__) {
goto L70;
}
dist = 0.;
for (ix = 1; ix <= 3; ++ix) {
/* L60: */
/* Computing 2nd power */
d__1 = xa[ix - 1] - coord[ix + j * 3];
dist += d__1 * d__1;
}
if (dist + .05 < dist3) {
dist3 = dist;
nn3 = j;
}
if (dist3 + .05 < dist2) {
dist = dist2;
dist2 = dist3;
dist3 = dist;
nn3 = nn2;
nn2 = j;
}
if (dist2 + .05 < dist1) {
dist = dist1;
dist1 = dist2;
dist2 = dist;
nn2 = nn1;
nn1 = j;
}
L70:
;
}
dirvec_1.nn[i__ * 3 - 3] = nn1;
dirvec_1.nn[i__ * 3 - 2] = nn2;
dirvec_1.nn[i__ * 3 - 1] = nn3;
}
/* BUILD NEW TRANSFORMATION MATRIX */
if (nn1 == 0) {
solv_1.tm[(i__ * 3 + 1) * 3 - 12] = 1.;
solv_1.tm[(i__ * 3 + 2) * 3 - 12] = 0.;
solv_1.tm[(i__ * 3 + 3) * 3 - 12] = 0.;
} else {
dist1 = 0.;
for (ix = 1; ix <= 3; ++ix) {
/* L80: */
/* Computing 2nd power */
d__1 = xa[ix - 1] - coord[ix + nn1 * 3];
dist1 += d__1 * d__1;
}
dist = 1. / sqrt(dist1);
solv_1.tm[(i__ * 3 + 1) * 3 - 12] = (coord[nn1 * 3 + 1] - xa[0]) *
dist;
solv_1.tm[(i__ * 3 + 2) * 3 - 12] = (coord[nn1 * 3 + 2] - xa[1]) *
dist;
solv_1.tm[(i__ * 3 + 3) * 3 - 12] = (coord[nn1 * 3 + 3] - xa[2]) *
dist;
}
L90:
if (nn2 == 0) {
/* Computing 2nd power */
d__1 = solv_1.tm[(i__ * 3 + 3) * 3 - 12];
/* Computing 2nd power */
d__2 = solv_1.tm[(i__ * 3 + 2) * 3 - 12];
/* Computing 2nd power */
d__3 = solv_1.tm[(i__ * 3 + 1) * 3 - 12];
dist = sqrt(d__1 * d__1 + d__2 * d__2 + d__3 * d__3);
solv_1.tm[(i__ * 3 + 1) * 3 - 11] = -solv_1.tm[(i__ * 3 + 2) * 3
- 12] / dist;
solv_1.tm[(i__ * 3 + 2) * 3 - 11] = solv_1.tm[(i__ * 3 + 1) * 3 -
12] / dist;
solv_1.tm[(i__ * 3 + 3) * 3 - 11] = 0.;
} else {
dist2 = 0.;
for (ix = 1; ix <= 3; ++ix) {
/* L100: */
/* Computing 2nd power */
d__1 = xa[ix - 1] - coord[ix + nn2 * 3];
dist2 += d__1 * d__1;
}
dist = 1. / sqrt(dist2);
xx[0] = (coord[nn2 * 3 + 1] - xa[0]) * dist;
xx[1] = (coord[nn2 * 3 + 2] - xa[1]) * dist;
xx[2] = (coord[nn2 * 3 + 3] - xa[2]) * dist;
sp = xx[0] * solv_1.tm[(i__ * 3 + 1) * 3 - 12] + xx[1] *
solv_1.tm[(i__ * 3 + 2) * 3 - 12] + xx[2] * solv_1.tm[(
i__ * 3 + 3) * 3 - 12];
if (sp * sp > .99) {
nn2 = nn3;
nn3 = 0;
dist2 = dist3;
goto L90;
}
sininv = 1. / sqrt(1. - sp * sp);
solv_1.tm[(i__ * 3 + 1) * 3 - 11] = (xx[0] - sp * solv_1.tm[(i__ *
3 + 1) * 3 - 12]) * sininv;
solv_1.tm[(i__ * 3 + 2) * 3 - 11] = (xx[1] - sp * solv_1.tm[(i__ *
3 + 2) * 3 - 12]) * sininv;
solv_1.tm[(i__ * 3 + 3) * 3 - 11] = (xx[2] - sp * solv_1.tm[(i__ *
3 + 3) * 3 - 12]) * sininv;
}
solv_1.tm[(i__ * 3 + 1) * 3 - 10] = solv_1.tm[(i__ * 3 + 2) * 3 - 12]
* solv_1.tm[(i__ * 3 + 3) * 3 - 11] - solv_1.tm[(i__ * 3 + 2)
* 3 - 11] * solv_1.tm[(i__ * 3 + 3) * 3 - 12];
solv_1.tm[(i__ * 3 + 2) * 3 - 10] = solv_1.tm[(i__ * 3 + 3) * 3 - 12]
* solv_1.tm[(i__ * 3 + 1) * 3 - 11] - solv_1.tm[(i__ * 3 + 3)
* 3 - 11] * solv_1.tm[(i__ * 3 + 1) * 3 - 12];
solv_1.tm[(i__ * 3 + 3) * 3 - 10] = solv_1.tm[(i__ * 3 + 1) * 3 - 12]
* solv_1.tm[(i__ * 3 + 2) * 3 - 11] - solv_1.tm[(i__ * 3 + 1)
* 3 - 11] * solv_1.tm[(i__ * 3 + 2) * 3 - 12];
/* TRANSFORM DIRVEC ACCORDING TO TM */
for (j = 1; j <= 1082; ++j) {
xx[0] = dirvec_1.dirvec[j * 3 - 3];
xx[1] = dirvec_1.dirvec[j * 3 - 2];
xx[2] = dirvec_1.dirvec[j * 3 - 1];
for (ix = 1; ix <= 3; ++ix) {
x = xx[0] * solv_1.tm[(ix + i__ * 3) * 3 - 12] + xx[1] *
solv_1.tm[(ix + i__ * 3) * 3 - 11] + xx[2] *
solv_1.tm[(ix + i__ * 3) * 3 - 10];
solv_1.dirtm[ix + j * 3 - 4] = x;
/* L110: */
}
}
/* FIND THE POINTS OF THE BASIC GRID ON THE SAS */
narea = 0;
for (j = 1; j <= 1082; ++j) {
din[j - 1] = FALSE_;
for (ix = 1; ix <= 3; ++ix) {
xx[ix - 1] = xa[ix - 1] + solv_1.dirtm[ix + j * 3 - 4] * r__;
/* L130: */
}
i__2 = molkst_1.numat;
for (k = 1; k <= i__2; ++k) {
if (k == i__) {
goto L150;
}
dist = 0.;
for (ix = 1; ix <= 3; ++ix) {
/* Computing 2nd power */
d__1 = xx[ix - 1] - coord[ix + k * 3];
dist += d__1 * d__1;
/* L140: */
}
dist = sqrt(dist) - solv_1.srad[k - 1];
if (dist < 0.) {
goto L160;
}
L150:
;
}
++narea;
din[j - 1] = TRUE_;
L160:
;
}
if (narea == 0) {
goto L340;
}
areavd_1.area += narea * ri * ri;
if (isup) {
i__2 = nps3 - 1;
for (j = solv_1.nps2; j <= i__2; ++j) {
++solv_1.nps;
solvi_1.iatsp[solv_1.nps - 1] = i__;
xx[0] = solv_1.cosurf[j * 3 - 3];
xx[1] = solv_1.cosurf[j * 3 - 2];
xx[2] = solv_1.cosurf[j * 3 - 1];
solv_1.cosurf[solv_1.nps * 3 - 3] = xx[0] * solv_1.tm[(i__ *
3 + 1) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 1) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 1) * 3 - 10];
solv_1.cosurf[solv_1.nps * 3 - 2] = xx[0] * solv_1.tm[(i__ *
3 + 2) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 2) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 2) * 3 - 10];
solv_1.cosurf[solv_1.nps * 3 - 1] = xx[0] * solv_1.tm[(i__ *
3 + 3) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 3) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 3) * 3 - 10];
/* L120: */
}
} else {
i0 = 2 - 1 / molkst_1.nat[i__ - 1];
jmax = n0[i0 - 1];
i0 = (i0 - 1) * 3246 - 3;
i__2 = jmax;
for (j = 1; j <= i__2; ++j) {
++solv_1.nps;
solvi_1.iatsp[solv_1.nps - 1] = i__;
xx[0] = solv_1.abcmat[i0 + j * 3];
xx[1] = solv_1.abcmat[i0 + j * 3 + 1];
xx[2] = solv_1.abcmat[i0 + j * 3 + 2];
solv_1.cosurf[solv_1.nps * 3 - 3] = xx[0] * solv_1.tm[(i__ *
3 + 1) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 1) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 1) * 3 - 10];
solv_1.cosurf[solv_1.nps * 3 - 2] = xx[0] * solv_1.tm[(i__ *
3 + 2) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 2) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 2) * 3 - 10];
solv_1.cosurf[solv_1.nps * 3 - 1] = xx[0] * solv_1.tm[(i__ *
3 + 3) * 3 - 12] + xx[1] * solv_1.tm[(i__ * 3 + 3) *
3 - 11] + xx[2] * solv_1.tm[(i__ * 3 + 3) * 3 - 10];
/* L45: */
}
}
L200:
sdis0 = sdis;
i__2 = solv_1.nps;
for (ips = nps0; ips <= i__2; ++ips) {
solvi_1.nar[ips - 1] = 0;
xsp[ips * 3 - 3] = 0.;
xsp[ips * 3 - 2] = 0.;
xsp[ips * 3 - 1] = 0.;
/* L210: */
}
for (j = 1; j <= 1082; ++j) {
if (! din[j - 1]) {
goto L250;
}
spm = -1.;
x1 = solv_1.dirtm[j * 3 - 3];
x2 = solv_1.dirtm[j * 3 - 2];
x3 = solv_1.dirtm[j * 3 - 1];
i__2 = solv_1.nps;
for (ips = nps0; ips <= i__2; ++ips) {
sp = x1 * solv_1.cosurf[ips * 3 - 3] + x2 * solv_1.cosurf[ips
* 3 - 2] + x3 * solv_1.cosurf[ips * 3 - 1];
if (sp < spm) {
goto L220;
}
spm = sp;
ipm = ips;
L220:
;
}
if (spm < c2ds) {
++solv_1.nps;
if (solv_1.nps > maxnps) {
io___43.ciunit = *iw;
s_wsle(&io___43);
do_lio(&c__9, &c__1, "NPS IS GREATER THAN MAXNPS-USE SMA"
"LLER NSPA", (ftnlen)43);
e_wsle();
s_stop("NPS GREATER THAN MAXNPS", (ftnlen)23);
}
for (ix = 1; ix <= 3; ++ix) {
/* L230: */
solv_1.cosurf[ix + solv_1.nps * 3 - 4] = solv_1.dirtm[ix
+ j * 3 - 4];
}
solvi_1.iatsp[solv_1.nps - 1] = i__;
goto L200;
}
++solvi_1.nar[ipm - 1];
for (ix = 1; ix <= 3; ++ix) {
/* L240: */
xsp[ix + ipm * 3 - 4] += solv_1.dirtm[ix + j * 3 - 4];
}
L250:
;
}
sdis = 0.;
ips = nps0 - 1;
if (solv_1.nps < ips) {
goto L200;
}
L260:
++ips;
L352:
if (solvi_1.nar[ips - 1] == 0) {
--solv_1.nps;
if (solv_1.nps < ips) {
goto L200;
}
i__2 = solv_1.nps;
for (jps = ips; jps <= i__2; ++jps) {
solvi_1.nar[jps - 1] = solvi_1.nar[jps];
xsp[jps * 3 - 3] = xsp[(jps + 1) * 3 - 3];
xsp[jps * 3 - 2] = xsp[(jps + 1) * 3 - 2];
/* L369: */
xsp[jps * 3 - 1] = xsp[(jps + 1) * 3 - 1];
}
goto L352;
}
dist = 0.;
for (ix = 1; ix <= 3; ++ix) {
x = xsp[ix + ips * 3 - 4];
dist += x * x;
/* L280: */
}
sdis += dist;
dist = 1. / sqrt(dist);
for (ix = 1; ix <= 3; ++ix) {
/* L290: */
solv_1.cosurf[ix + ips * 3 - 4] = xsp[ix + ips * 3 - 4] * dist;
}
if (ips < solv_1.nps) {
goto L260;
}
if ((d__1 = sdis - sdis0, abs(d__1)) > 1e-5) {
goto L200;
}
i__2 = solv_1.nps;
for (ips = nps0; ips <= i__2; ++ips) {
nsetf[ips - 1] = inset;
inset += solvi_1.nar[ips - 1];
solvi_1.nar[ips - 1] = 0;
for (ix = 1; ix <= 3; ++ix) {
/* L300: */
xsp[ix + ips * 3 - 4] = xa[ix - 1] + solv_1.cosurf[ix + ips *
3 - 4] * ri;
}
/* L310: */
}
for (j = 1; j <= 1082; ++j) {
if (! din[j - 1]) {
goto L330;
}
spm = -1.;
x1 = solv_1.dirtm[j * 3 - 3];
x2 = solv_1.dirtm[j * 3 - 2];
x3 = solv_1.dirtm[j * 3 - 1];
i__2 = solv_1.nps;
for (ips = nps0; ips <= i__2; ++ips) {
sp = x1 * solv_1.cosurf[ips * 3 - 3] + x2 * solv_1.cosurf[ips
* 3 - 2] + x3 * solv_1.cosurf[ips * 3 - 1];
if (sp < spm) {
goto L320;
}
spm = sp;
ipm = ips;
L320:
;
}
if (spm < c2ds) {
goto L330;
}
nara = solvi_1.nar[ipm - 1];
nset[nsetf[ipm - 1] + nara - 1] = j;
solvi_1.nar[ipm - 1] = nara + 1;
L330:
;
}
L340:
;
}
areavd_1.area = areavd_1.area * 4. * 3.14159 / 1082;
/* FILLING AAMAT */
i__1 = solv_1.nps;
for (ips = 1; ips <= i__1; ++ips) {
i__ = solvi_1.iatsp[ips - 1];
ri = solv_1.srad[i__ - 1] - solv_1.rds;
nari = solvi_1.nar[ips - 1];
nsetfi = nsetf[ips - 1];
aa = 0.;
i__2 = nsetfi + nari - 1;
for (k = nsetfi; k <= i__2; ++k) {
j1 = nset[k - 1];
aa += fdiag;
x1 = dirvec_1.dirvec[j1 * 3 - 3];
x2 = dirvec_1.dirvec[j1 * 3 - 2];
x3 = dirvec_1.dirvec[j1 * 3 - 1];
i__3 = k - 1;
for (l = nsetfi; l <= i__3; ++l) {
j2 = nset[l - 1];
/* Computing 2nd power */
d__1 = x1 - dirvec_1.dirvec[j2 * 3 - 3];
/* Computing 2nd power */
d__2 = x2 - dirvec_1.dirvec[j2 * 3 - 2];
/* Computing 2nd power */
d__3 = x3 - dirvec_1.dirvec[j2 * 3 - 1];
aa += 2. / sqrt(d__1 * d__1 + d__2 * d__2 + d__3 * d__3);
/* L350: */
}
}
/* Computing 2nd power */
i__3 = nari;
aa = aa / ri / (i__3 * i__3);
solv_1.abcmat[ips + (ips - 1) * solv_1.nps - 1] = aa;
for (ix = 1; ix <= 3; ++ix) {
xi[ix - 1] = coord[ix + i__ * 3];
/* L360: */
xa[ix - 1] = xsp[ix + ips * 3 - 4];
}
i__3 = solv_1.nps;
for (jps = ips + 1; jps <= i__3; ++jps) {
narj = solvi_1.nar[jps - 1];
nsetfj = nsetf[jps - 1];
j = solvi_1.iatsp[jps - 1];
dist = 0.;
for (ix = 1; ix <= 3; ++ix) {
xj[ix - 1] = coord[ix + j * 3] - xi[ix - 1];
/* L370: */
/* Computing 2nd power */
d__1 = xsp[ix + jps * 3 - 4] - xa[ix - 1];
dist += d__1 * d__1;
}
if (dist < solv_1.disex2) {
rj = solv_1.srad[j - 1] - solv_1.rds;
aij = 0.;
i__2 = nsetfi + nari - 1;
for (k = nsetfi; k <= i__2; ++k) {
j1 = nset[k - 1];
for (ix = 1; ix <= 3; ++ix) {
/* L380: */
xx[ix - 1] = dirvec_1.dirvec[ix + j1 * 3 - 4] * ri;
}
if (i__ != j) {
x1 = xx[0] * solv_1.tm[(i__ * 3 + 1) * 3 - 12] + xx[1]
* solv_1.tm[(i__ * 3 + 1) * 3 - 11] + xx[2] *
solv_1.tm[(i__ * 3 + 1) * 3 - 10] - xj[0];
x2 = xx[0] * solv_1.tm[(i__ * 3 + 2) * 3 - 12] + xx[1]
* solv_1.tm[(i__ * 3 + 2) * 3 - 11] + xx[2] *
solv_1.tm[(i__ * 3 + 2) * 3 - 10] - xj[1];
x3 = xx[0] * solv_1.tm[(i__ * 3 + 3) * 3 - 12] + xx[1]
* solv_1.tm[(i__ * 3 + 3) * 3 - 11] + xx[2] *
solv_1.tm[(i__ * 3 + 3) * 3 - 10] - xj[2];
i__4 = nsetfj + narj - 1;
for (l = nsetfj; l <= i__4; ++l) {
j2 = nset[l - 1];
for (ix = 1; ix <= 3; ++ix) {
/* L390: */
xx[ix - 1] = dirvec_1.dirvec[ix + j2 * 3 - 4]
* rj;
}
y1 = xx[0] * solv_1.tm[(j * 3 + 1) * 3 - 12] + xx[
1] * solv_1.tm[(j * 3 + 1) * 3 - 11] + xx[
2] * solv_1.tm[(j * 3 + 1) * 3 - 10] - x1;
y2 = xx[0] * solv_1.tm[(j * 3 + 2) * 3 - 12] + xx[
1] * solv_1.tm[(j * 3 + 2) * 3 - 11] + xx[
2] * solv_1.tm[(j * 3 + 2) * 3 - 10] - x2;
y3 = xx[0] * solv_1.tm[(j * 3 + 3) * 3 - 12] + xx[
1] * solv_1.tm[(j * 3 + 3) * 3 - 11] + xx[
2] * solv_1.tm[(j * 3 + 3) * 3 - 10] - x3;
aij += 1. / sqrt(y1 * y1 + y2 * y2 + y3 * y3);
/* L400: */
}
} else {
/* L410: */
i__4 = nsetfj + narj - 1;
for (l = nsetfj; l <= i__4; ++l) {
j2 = nset[l - 1];
/* AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ */
/* & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2) */
/* ***** Modified by Jiro Toyoda at 1994-05-25 ***** */
/* AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2 */
/* 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5 */
/* 2D0 */
/* Computing 2nd power */
d__2 = dirvec_1.dirvec[j2 * 3 - 3] * rj - xx[0];
/* Computing 2nd power */
d__3 = dirvec_1.dirvec[j2 * 3 - 2] * rj - xx[1];
/* Computing 2nd power */
d__4 = dirvec_1.dirvec[j2 * 3 - 1] * rj - xx[2];
d__1 = d__2 * d__2 + d__3 * d__3 + d__4 * d__4;
aij += pow_dd(&d__1, &c_b55);
/* ***************************** at 1994-05-25 ***** */
/* L420: */
}
}
/* L430: */
}
aij = aij / nari / narj;
} else {
aij = 1. / sqrt(dist);
}
solv_1.abcmat[ips + (jps - 1) * solv_1.nps - 1] = aij;
solv_1.abcmat[jps + (ips - 1) * solv_1.nps - 1] = aij;
/* L440: */
}
/* L450: */
}
/* INVERT A-MATRIX */
dgetrf_(&solv_1.nps, &solv_1.nps, solv_1.abcmat, &solv_1.nps, ipiv, &info)
;
if (info != 0) {
s_wsle(&io___65);
do_lio(&c__9, &c__1, " DGETRF FAILED WITH ERROR CODE ", (ftnlen)31);
do_lio(&c__3, &c__1, (char *)&info, (ftnlen)sizeof(integer));
e_wsle();
s_stop("CONSTS", (ftnlen)6);
}
dgetri_(&solv_1.nps, solv_1.abcmat, &solv_1.nps, ipiv, xsp, &c__1200, &
info);
if (info != 0) {
s_wsle(&io___66);
do_lio(&c__9, &c__1, " DGETRI FAILED WITH ERROR CODE ", (ftnlen)31);
do_lio(&c__3, &c__1, (char *)&info, (ftnlen)sizeof(integer));
e_wsle();
s_stop("CONSTS", (ftnlen)6);
}
/* STORE INV. A-MATRIX AS LOWER TRIANGLE */
ii = 0;
i__1 = solv_1.nps;
for (i__ = 1; i__ <= i__1; ++i__) {
i__3 = i__;
for (j = 1; j <= i__3; ++j) {
++ii;
solv_1.abcmat[ii - 1] = solv_1.abcmat[j + (i__ - 1) * solv_1.nps
- 1];
/* L460: */
}
}
solv_1.nps2 = ii;
return 0;
} /* consts_ */
/* Subroutine */ int getgeo_(integer *iread, integer *labels, doublereal *geo,
integer *lopt, integer *na, integer *nb, integer *nc, doublereal *
ams, integer *natoms, logical *int__)
{
/* Initialized data */
static char elemnt[2*107] = "H " "HE" "LI" "BE" "B " "C " "N " "O " "F "
"NE" "NA" "MG" "AL" "SI" "P " "S " "CL" "AR" "K " "CA" "SC" "TI"
"V " "CR" "MN" "FE" "CO" "NI" "CU" "ZN" "GA" "GE" "AS" "SE" "BR"
"KR" "RB" "SR" "Y " "ZR" "NB" "MO" "TC" "RU" "RH" "PD" "AG" "CD"
"IN" "SN" "SB" "TE" "I " "XE" "CS" "BA" "LA" "CE" "PR" "ND" "PM"
"SM" "EU" "GD" "TB" "DY" "HO" "ER" "TM" "YB" "LU" "HF" "TA" "W "
"RE" "OS" "IR" "PT" "AU" "HG" "TL" "PB" "BI" "PO" "AT" "RN" "FR"
"RA" "AC" "TH" "PA" "U " "NP" "PU" "AM" "CM" "BK" "CF" "XX" "FM"
"MD" "CB" "++" "+ " "--" "- " "TV";
static char comma[1] = ",";
static char space[1] = " ";
static char nine[1] = "9";
static char zero[1] = "0";
/* Format strings */
static char fmt_260[] = "(i4,2x,3(f10.5,2x,i2,2x),3(i2,1x))";
/* System generated locals */
address a__1[2];
integer i__1, i__2, i__3[2];
doublereal d__1, d__2;
/* Builtin functions */
integer i_indx(char *, char *, ftnlen, ftnlen);
/* Subroutine */ int s_copy(char *, char *, ftnlen, ftnlen);
integer s_rsfe(cilist *), do_fio(integer *, char *, ftnlen), e_rsfe(void),
s_cmp(char *, char *, ftnlen, ftnlen);
/* Subroutine */ int s_cat(char *, char **, integer *, integer *, ftnlen);
integer s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
double sqrt(doublereal), d_sign(doublereal *, doublereal *), asin(
doublereal);
/* Local variables */
static integer i__, j, k, l;
static doublereal ca, sa;
static integer jj;
static char ele[2], tab[1];
static doublereal xyz[360] /* was [3][120] */;
static integer itab;
static doublereal real__;
static integer khar;
static char line[80];
static integer ndmy;
static char turn[1];
static doublereal temp1, temp2;
extern doublereal reada_(char *, integer *, ftnlen);
static integer icapa, label, iline, icapz, ilowa;
static doublereal value[40];
extern /* Subroutine */ int geout_(integer *);
static integer numat, iserr;
static doublereal const__;
static integer ilowz;
static doublereal degree;
static integer icomma;
static logical ircdrc, leadsp;
extern /* Subroutine */ int nuchar_(char *, doublereal *, integer *,
ftnlen);
static integer nvalue;
static doublereal weight;
static integer istart[40];
static char string[80];
static integer maxtxt;
extern /* Subroutine */ int xyzint_(doublereal *, integer *, integer *,
integer *, integer *, doublereal *, doublereal *);
/* Fortran I/O blocks */
static cilist io___16 = { 1, 0, 1, "(A)", 0 };
static cilist io___29 = { 0, 6, 0, "(' ILLEGAL ATOMIC NUMBER')", 0 };
static cilist io___32 = { 0, 6, 0, "(' UNRECOGNIZED ELEMENT NAME: (',A,"
"')')", 0 };
static cilist io___33 = { 0, 6, 0, "(' FOR ATOM',I4,' ISOTOPIC MASS:' "
" ,F15.5)", 0 };
static cilist io___34 = { 0, 6, 0, "(//10X,'**** MAX. NUMBER OF ATOMS A"
"LLOWED:',I4)", 0 };
static cilist io___36 = { 0, 6, 0, "(A)", 0 };
static cilist io___38 = { 0, 6, 0, "(A)", 0 };
static cilist io___41 = { 0, 6, 0, "(//10X,' WARNING: INTERNAL COORDINAT"
"ES ARE ASSUMED -',/10X,' FOR THREE-ATOM SYSTEMS ',//)", 0 };
static cilist io___42 = { 0, 6, 0, "(A)", 0 };
static cilist io___43 = { 0, 5, 0, "(A)", 0 };
static cilist io___46 = { 0, 6, 0, "(/10X,A)", 0 };
static cilist io___53 = { 0, 6, 0, "(A)", 0 };
static cilist io___54 = { 0, 6, 0, "(//10X,' AN UNOPTIMIZABLE GEOMETRIC "
"PARAMETER HAS',/10X,' BEEN MARKED FOR OPTIMIZATION. THIS IS A NO"
"N-FATAL ' ,'ERROR')", 0 };
static cilist io___55 = { 0, 6, 0, "( ' ERROR DURING READ AT ATOM NUMBER"
" ', I3 )", 0 };
static cilist io___56 = { 0, 6, 0, "(' DATA CURRENTLY READ IN ARE ')", 0 }
;
static cilist io___57 = { 0, 6, 0, fmt_260, 0 };
/* COMDECK SIZES */
/* *********************************************************************** */
/* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. */
/* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: */
/* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) */
/* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. */
/* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) */
/* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) */
/* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE */
/* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE */
/* *********************************************************************** */
/* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER */
/* *********************************************************************** */
/* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS */
/* NAME DEFINITION */
/* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. */
/* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. */
/* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. */
/* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. */
/* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXHES AREA OF HESSIAN MATRIX */
/* MAXALL LARGER THAN MAXORB OR MAXPAR. */
/* *********************************************************************** */
/* *********************************************************************** */
/* DECK MOPAC */
/* *********************************************************************** */
/* GETGEO READS IN THE GEOMETRY. THE ELEMENT IS SPECIFIED BY IT'S */
/* CHEMICAL SYMBOL, OR, OPTIONALLY, BY IT'S ATOMIC NUMBER. */
/* ON INPUT IREAD = CHANNEL NUMBER FOR READ, NORMALLY 5 */
/* AMS = DEFAULT ATOMIC MASSES. */
/* ON OUTPUT LABELS = ATOMIC NUMBERS OF ALL ATOMS, INCLUDING DUMMIES. */
/* GEO = INTERNAL COORDINATES, IN ANGSTROMS, AND DEGREES. */
/* LOPT = INTEGER ARRAY, A '1' MEANS OPTIMIZE THIS PARAMETER, */
/* '0' MEANS DO NOT OPTIMIZE, AND A '-1' LABELS THE */
/* REACTION COORDINATE. */
/* NA = INTEGER ARRAY OF ATOMS (SEE DATA INPUT) */
/* NB = INTEGER ARRAY OF ATOMS (SEE DATA INPUT) */
/* NC = INTEGER ARRAY OF ATOMS (SEE DATA INPUT) */
/* ATMASS = ATOMIC MASSES OF ATOMS. */
/* *********************************************************************** */
/* Parameter adjustments */
--ams;
--nc;
--nb;
--na;
lopt -= 4;
geo -= 4;
--labels;
/* Function Body */
*(unsigned char *)tab = '\t';
ircdrc = i_indx(keywrd_1.keywrd, "IRC", (ftnlen)241, (ftnlen)3) + i_indx(
keywrd_1.keywrd, "DRC", (ftnlen)241, (ftnlen)3) != 0;
ilowa = 'a';
ilowz = 'z';
icapa = 'A';
icapz = 'Z';
maxtxt = 0;
*natoms = 0;
numat = 0;
iserr = 0;
for (i__ = 1; i__ <= 360; ++i__) {
/* L10: */
s_copy(simbol_1.simbol + (i__ - 1) * 10, "---", (ftnlen)10, (ftnlen)3)
;
}
L20:
io___16.ciunit = *iread;
i__1 = s_rsfe(&io___16);
if (i__1 != 0) {
goto L100001;
}
i__1 = do_fio(&c__1, line, (ftnlen)80);
if (i__1 != 0) {
goto L100001;
}
i__1 = e_rsfe();
L100001:
if (i__1 < 0) {
goto L130;
}
if (i__1 > 0) {
goto L230;
}
if (s_cmp(line, " ", (ftnlen)80, (ftnlen)1) == 0) {
goto L130;
}
++(*natoms);
/* SEE IF TEXT IS ASSOCIATED WITH THIS ELEMENT */
i__ = i_indx(line, "(", (ftnlen)80, (ftnlen)1);
if (i__ != 0) {
/* YES, ELEMENT IS LABELLED. */
k = i_indx(line, ")", (ftnlen)80, (ftnlen)1);
s_copy(atomtx_1.txtatm + (*natoms - 1 << 3), line + (i__ - 1), (
ftnlen)8, k - (i__ - 1));
/* Computing MAX */
i__1 = maxtxt, i__2 = k - i__ + 1;
maxtxt = max(i__1,i__2);
i__1 = k;
/* Writing concatenation */
i__3[0] = i__ - 1, a__1[0] = line;
i__3[1] = 80 - i__1, a__1[1] = line + i__1;
s_cat(string, a__1, i__3, &c__2, (ftnlen)80);
s_copy(line, string, (ftnlen)80, (ftnlen)80);
} else {
s_copy(atomtx_1.txtatm + (*natoms - 1 << 3), " ", (ftnlen)8, (ftnlen)
1);
}
/* CLEAN THE INPUT DATA */
/* *********************************************************************** */
for (i__ = 1; i__ <= 80; ++i__) {
iline = *(unsigned char *)&line[i__ - 1];
if (iline >= ilowa && iline <= ilowz) {
*(unsigned char *)&line[i__ - 1] = (char) (iline + icapa - ilowa);
}
/* L30: */
}
/* *********************************************************************** */
icomma = *(unsigned char *)&comma[0];
itab = *(unsigned char *)tab;
for (i__ = 1; i__ <= 80; ++i__) {
khar = *(unsigned char *)&line[i__ - 1];
if (khar == icomma || khar == itab) {
*(unsigned char *)&line[i__ - 1] = *(unsigned char *)&space[0];
}
/* L40: */
}
/* INITIALIZE ISTART TO INTERPRET BLANKS AS ZERO'S */
for (i__ = 1; i__ <= 10; ++i__) {
/* L50: */
istart[i__ - 1] = 80;
}
/* FIND INITIAL DIGIT OF ALL NUMBERS, CHECK FOR LEADING SPACES FOLLOWED */
/* BY A CHARACTER AND STORE IN ISTART */
leadsp = TRUE_;
nvalue = 0;
for (i__ = 1; i__ <= 80; ++i__) {
if (leadsp && *(unsigned char *)&line[i__ - 1] != *(unsigned char *)&
space[0]) {
++nvalue;
istart[nvalue - 1] = i__;
}
leadsp = *(unsigned char *)&line[i__ - 1] == *(unsigned char *)&space[
0];
/* L60: */
}
/* ESTABLISH THE ELEMENT'S NAME AND ISOTOPE, CHECK FOR ERRORS OR E.O.DATA */
weight = 0.;
i__1 = istart[0] - 1;
s_copy(string, line + i__1, (ftnlen)80, istart[1] - 1 - i__1);
if (*(unsigned char *)string >= *(unsigned char *)&zero[0] && *(unsigned
char *)string <= *(unsigned char *)&nine[0]) {
/* ATOMIC NUMBER USED: NO ISOTOPE ALLOWED */
label = (integer) reada_(string, &c__1, (ftnlen)80);
if (label == 0) {
goto L120;
}
if (label < 0 || label > 107) {
s_wsfe(&io___29);
e_wsfe();
goto L240;
}
goto L80;
}
/* ATOMIC SYMBOL USED */
real__ = (d__1 = reada_(string, &c__1, (ftnlen)80), abs(d__1));
if (real__ < 1e-15) {
/* NO ISOTOPE */
s_copy(ele, string, (ftnlen)2, (ftnlen)2);
} else {
weight = real__;
if (*(unsigned char *)&string[1] >= *(unsigned char *)&zero[0] && *(
unsigned char *)&string[1] <= *(unsigned char *)&nine[0]) {
s_copy(ele, string, (ftnlen)2, (ftnlen)1);
} else {
s_copy(ele, string, (ftnlen)2, (ftnlen)2);
}
}
/* CHECK FOR ERROR IN ATOMIC SYMBOL */
if (*(unsigned char *)ele == '-' && *(unsigned char *)&ele[1] != '-') {
*(unsigned char *)&ele[1] = ' ';
}
for (i__ = 1; i__ <= 107; ++i__) {
if (s_cmp(ele, elemnt + (i__ - 1 << 1), (ftnlen)2, (ftnlen)2) == 0) {
label = i__;
goto L80;
}
/* L70: */
}
if (*(unsigned char *)ele == 'X') {
label = 99;
goto L80;
}
s_wsfe(&io___32);
do_fio(&c__1, ele, (ftnlen)2);
e_wsfe();
goto L240;
/* ALL O.K. */
L80:
if (label != 99) {
++numat;
}
if (weight != 0.) {
s_wsfe(&io___33);
do_fio(&c__1, (char *)&(*natoms), (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&weight, (ftnlen)sizeof(doublereal));
e_wsfe();
atmass_1.atmass[numat - 1] = weight;
} else {
if (label != 99) {
atmass_1.atmass[numat - 1] = ams[label];
}
}
if (*natoms > 120) {
s_wsfe(&io___34);
do_fio(&c__1, (char *)&c__120, (ftnlen)sizeof(integer));
e_wsfe();
s_stop("", (ftnlen)0);
}
labels[*natoms] = label;
geo[*natoms * 3 + 1] = reada_(line, &istart[1], (ftnlen)80);
geo[*natoms * 3 + 2] = reada_(line, &istart[3], (ftnlen)80);
geo[*natoms * 3 + 3] = reada_(line, &istart[5], (ftnlen)80);
if (ircdrc) {
i__1 = istart[2] - 1;
s_copy(turn, line + i__1, (ftnlen)1, istart[2] - i__1);
if (*(unsigned char *)turn == 'T') {
lopt[*natoms * 3 + 1] = 1;
if (*natoms == 1) {
s_wsfe(&io___36);
do_fio(&c__1, " IN DRC MONITOR POTENTIAL ENERGY TURNING POIN"
"TS", (ftnlen)47);
e_wsfe();
}
} else {
lopt[*natoms * 3 + 1] = 0;
}
i__1 = istart[4] - 1;
s_copy(turn, line + i__1, (ftnlen)1, istart[4] - i__1);
if (*(unsigned char *)turn == 'T') {
lopt[*natoms * 3 + 2] = 1;
} else {
lopt[*natoms * 3 + 2] = 0;
}
i__1 = istart[6] - 1;
s_copy(turn, line + i__1, (ftnlen)1, istart[6] - i__1);
if (*(unsigned char *)turn == 'T') {
lopt[*natoms * 3 + 3] = 1;
} else {
lopt[*natoms * 3 + 3] = 0;
}
} else {
lopt[*natoms * 3 + 1] = (integer) reada_(line, &istart[2], (ftnlen)80)
;
lopt[*natoms * 3 + 2] = (integer) reada_(line, &istart[4], (ftnlen)80)
;
lopt[*natoms * 3 + 3] = (integer) reada_(line, &istart[6], (ftnlen)80)
;
for (i__ = 3; i__ <= 7; i__ += 2) {
i__1 = istart[i__ - 1] - 1;
i__2 = istart[i__ - 1] - 1;
if (*(unsigned char *)&line[i__1] >= icapa && *(unsigned char *)&
line[i__2] <= icapz) {
iserr = 1;
}
/* L90: */
}
}
na[*natoms] = (integer) reada_(line, &istart[7], (ftnlen)80);
nb[*natoms] = (integer) reada_(line, &istart[8], (ftnlen)80);
nc[*natoms] = (integer) reada_(line, &istart[9], (ftnlen)80);
/* SPECIAL CASE OF USERS FORGETTING TO ADD DIHEDRAL DATA FOR ATOM 3 */
if (*natoms == 3) {
if (lopt[12] == 2) {
na[3] = 1;
nb[3] = 2;
geo[12] = 0.;
lopt[12] = 0;
} else if (lopt[12] == 1 && (d__1 = geo[12] - 2., abs(d__1)) < 1e-4) {
na[3] = 2;
nb[3] = 1;
geo[12] = 0.;
lopt[12] = 0;
}
}
if (lopt[*natoms * 3 + 1] > 1 || lopt[*natoms * 3 + 2] > 1 || lopt[*
natoms * 3 + 3] > 1) {
iserr = 1;
}
if (iserr == 1) {
/* MUST BE GAUSSIAN GEOMETRY INPUT */
i__1 = *natoms;
for (i__ = 2; i__ <= i__1; ++i__) {
for (k = 1; k <= 3; ++k) {
j = (integer) (geo[k + i__ * 3] + .4);
if ((d__1 = geo[k + i__ * 3] - j, abs(d__1)) > 1e-5) {
/* GEOMETRY CANNOT BE GAUSSIAN */
s_wsfe(&io___38);
do_fio(&c__1, " GEOMETRY IS FAULTY. GEOMETRY READ IN IS",
(ftnlen)41);
e_wsfe();
const__ = .017453292519988887;
i__2 = *natoms;
for (l = 1; l <= i__2; ++l) {
geo[l * 3 + 2] *= const__;
/* L100: */
geo[l * 3 + 3] *= const__;
}
geout_(&c__6);
s_stop("", (ftnlen)0);
}
/* L110: */
}
}
*natoms = -1;
return 0;
}
goto L20;
/* ALL DATA READ IN, CLEAN UP AND RETURN */
L120:
--(*natoms);
L130:
na[2] = 1;
*(unsigned char *)atomtx_1.ltxt = (char) maxtxt;
if (*natoms > 3) {
*int__ = na[4] != 0;
} else {
if (geo[11] < 10. && *natoms == 3) {
s_wsfe(&io___41);
e_wsfe();
}
*int__ = TRUE_;
}
if (*int__) {
geo[8] = 0.;
}
/* READ IN VELOCITY VECTOR, IF PRESENT */
if (i_indx(keywrd_1.keywrd, "VELO", (ftnlen)241, (ftnlen)4) > 0) {
if (*int__) {
s_wsfe(&io___42);
do_fio(&c__1, " COORDINATES MUST BE CARTESIAN WHEN VELOCITY VECT"
"OR IS USED.", (ftnlen)60);
e_wsfe();
s_stop("", (ftnlen)0);
}
/* # WRITE(6,'(/10X,A)')'INITIAL VELOCITY VECTOR FOR DRC' */
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
s_rsfe(&io___43);
do_fio(&c__1, line, (ftnlen)80);
e_rsfe();
nuchar_(line, value, &ndmy, (ftnlen)80);
if (ndmy != 3) {
s_wsfe(&io___46);
do_fio(&c__1, " THERE MUST BE EXACTLY THREE VELOCITY DATA P"
"ER LINE", (ftnlen)52);
e_wsfe();
s_stop("", (ftnlen)0);
}
for (j = 1; j <= 3; ++j) {
/* L140: */
path_1.react[j + (i__ + 2) * 3 - 4] = value[j - 1];
}
/* # WRITE(6,'(2X,A2,2X,3F13.5)')ELEMNT(LABELS(I)),(VALUE(J),J=1,3) */
/* L150: */
}
for (i__ = 1; i__ <= 3; ++i__) {
for (j = 1; j <= 2; ++j) {
/* L160: */
path_1.react[i__ + j * 3 - 4] = geo[i__ + (j + 1) * 3] - geo[
i__ + 3];
}
}
/* NOW TO ROTATE VELOCITY VECTOR TO SUIT INTERNAL COORDINATE DEFINITION */
/* ROTATE AROUND THE 1-2 X-AXIS TO AS TO ELIMINATE REACT(3,2) */
/* (PUT ATOM 2 IN X-Y PLANE) */
/* Computing 2nd power */
d__1 = path_1.react[1];
/* Computing 2nd power */
d__2 = path_1.react[2];
sa = path_1.react[2] / sqrt(d__1 * d__1 + d__2 * d__2 + 1e-20);
/* Computing 2nd power */
d__2 = sa;
d__1 = sqrt(1. - d__2 * d__2);
ca = d_sign(&d__1, &path_1.react[1]);
/* # LABELS(NATOMS+1)=1 */
/* # LABELS(NATOMS+2)=1 */
/* # WRITE(6,*)' FIRST ROTATION, ABOUT 1-2 X-AXIS' */
i__1 = *natoms + 2;
for (i__ = 1; i__ <= i__1; ++i__) {
temp1 = path_1.react[i__ * 3 - 2] * ca + path_1.react[i__ * 3 - 1]
* sa;
temp2 = -path_1.react[i__ * 3 - 2] * sa + path_1.react[i__ * 3 -
1] * ca;
path_1.react[i__ * 3 - 2] = temp1;
path_1.react[i__ * 3 - 1] = temp2;
/* # WRITE(6,'(2X,A2,2X,3F13.5)')ELEMNT(LABELS(I)),(REACT(J,I),J=1,3) */
/* L170: */
}
/* ROTATE AROUND THE 1-2 Z-AXIS TO AS TO ELIMINATE REACT(2,2) */
/* (PUT ATOM 2 ON X AXIS) */
/* Computing 2nd power */
d__1 = path_1.react[1];
/* Computing 2nd power */
d__2 = path_1.react[0];
ca = path_1.react[0] / sqrt(d__1 * d__1 + d__2 * d__2 + 1e-20);
/* Computing 2nd power */
d__2 = ca;
d__1 = sqrt(1. - d__2 * d__2);
sa = d_sign(&d__1, &path_1.react[1]);
/* # WRITE(6,*)' SECOND ROTATION, ABOUT 1-2 Z-AXIS' */
i__1 = *natoms + 2;
for (i__ = 1; i__ <= i__1; ++i__) {
temp1 = path_1.react[i__ * 3 - 3] * ca + path_1.react[i__ * 3 - 2]
* sa;
temp2 = -path_1.react[i__ * 3 - 3] * sa + path_1.react[i__ * 3 -
2] * ca;
path_1.react[i__ * 3 - 3] = temp1;
path_1.react[i__ * 3 - 2] = temp2;
/* # WRITE(6,'(2X,A2,2X,3F13.5)')ELEMNT(LABELS(I)),(REACT(J,I),J=1,3) */
/* L180: */
}
/* ROTATE AROUND THE 2-3 X-AXIS TO AS TO ELIMINATE REACT(3,3) */
/* (PUT ATOM 3 ON X-Y PLANE) */
/* Computing 2nd power */
d__1 = path_1.react[4];
/* Computing 2nd power */
d__2 = path_1.react[5];
sa = path_1.react[5] / sqrt(d__1 * d__1 + d__2 * d__2 + 1e-20);
/* Computing 2nd power */
d__2 = sa;
d__1 = sqrt(1. - d__2 * d__2);
ca = d_sign(&d__1, &path_1.react[4]);
/* # WRITE(6,*)' THIRD ROTATION, ABOUT 2-3 X-AXIS' */
i__1 = *natoms + 2;
for (i__ = 1; i__ <= i__1; ++i__) {
temp1 = path_1.react[i__ * 3 - 2] * ca + path_1.react[i__ * 3 - 1]
* sa;
temp2 = -path_1.react[i__ * 3 - 2] * sa + path_1.react[i__ * 3 -
1] * ca;
path_1.react[i__ * 3 - 2] = temp1;
path_1.react[i__ * 3 - 1] = temp2;
/* # WRITE(6,'(2X,A2,2X,3F13.5)')ELEMNT(LABELS(I)),(REACT(J,I),J=1,3) */
/* L190: */
}
/* STRIP OFF FIRST TWO COORDINATES; THESE WERE THE COORDINATE AXIS */
/* DEFINITIONS */
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
/* L200: */
path_1.react[j + i__ * 3 - 4] = path_1.react[j + (i__ + 2) *
3 - 4];
}
}
}
if (! (*int__)) {
i__1 = *natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
/* L210: */
xyz[j + i__ * 3 - 4] = geo[j + i__ * 3];
}
}
degree = 90. / asin(1.);
xyzint_(xyz, natoms, &na[1], &nb[1], &nc[1], °ree, &geo[4]);
if (i_indx(keywrd_1.keywrd, " XYZ", (ftnlen)241, (ftnlen)4) == 0) {
/* UNCONDITIONALLY SET FLAGS FOR INTERNAL COORDINATES */
for (i__ = 1; i__ <= 3; ++i__) {
for (j = i__; j <= 3; ++j) {
/* L220: */
lopt[j + i__ * 3] = 0;
}
}
}
if ((d__1 = geo[11] - 180., abs(d__1)) < 1e-4 || abs(geo[11]) < 1e-4)
{
s_wsfe(&io___53);
do_fio(&c__1, " DUE TO PROGRAM BUG, THE FIRST THREE ATOMS MUST N"
"OT LIE IN A STRAIGHT LINE.", (ftnlen)75);
e_wsfe();
s_stop("", (ftnlen)0);
}
} else if (! ircdrc) {
lopt[8] = 0;
if (lopt[4] + lopt[5] + lopt[6] + lopt[9] + lopt[12] > 0) {
lopt[4] = 0;
lopt[5] = 0;
lopt[6] = 0;
lopt[9] = 0;
lopt[12] = 0;
s_wsfe(&io___54);
e_wsfe();
}
}
if (na[3] == 0) {
nb[3] = 1;
na[3] = 2;
}
return 0;
/* ERROR CONDITIONS */
L230:
if (*iread == 5) {
s_wsfe(&io___55);
do_fio(&c__1, (char *)&(*natoms), (ftnlen)sizeof(integer));
e_wsfe();
} else {
*natoms = 0;
return 0;
}
L240:
j = *natoms - 1;
s_wsfe(&io___56);
e_wsfe();
i__1 = j;
for (k = 1; k <= i__1; ++k) {
/* L250: */
s_wsfe(&io___57);
do_fio(&c__1, (char *)&labels[k], (ftnlen)sizeof(integer));
for (jj = 1; jj <= 3; ++jj) {
do_fio(&c__1, (char *)&geo[jj + k * 3], (ftnlen)sizeof(doublereal)
);
do_fio(&c__1, (char *)&lopt[jj + k * 3], (ftnlen)sizeof(integer));
}
do_fio(&c__1, (char *)&na[k], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&nb[k], (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&nc[k], (ftnlen)sizeof(integer));
e_wsfe();
}
s_stop("", (ftnlen)0);
return 0;
} /* getgeo_ */
integer i1mach_(integer *i__)
{
/* Initialized data */
static integer sanity = 987;
static struct {
integer e_1[16];
} equiv_0 = {{ 5, 6, 7, 6, 32, 4, 2, 31, 2147483647, 2, 24, -125, 128, 53, -1021, 1024 }};
/* Format strings */
static char fmt_1999[] = "(\002 I1MACH - I OUT OF BOUNDS\002,i10)";
/* System generated locals */
integer ret_val=0;
/* Builtin functions */
/* Subroutine */ int s_stop(char *, ftnlen);
integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);
/* Local variables */
#define imach ((integer *)&equiv_0)
#define output ((integer *)&equiv_0 + 3)
/* Fortran I/O blocks */
static cilist io___14 = { 0, 0, 0, fmt_1999, 0 };
/* I/O UNIT NUMBERS. */
/* I1MACH( 1) = THE STANDARD INPUT UNIT. */
/* I1MACH( 2) = THE STANDARD OUTPUT UNIT. */
/* I1MACH( 3) = THE STANDARD PUNCH UNIT. */
/* I1MACH( 4) = THE STANDARD ERROR MESSAGE UNIT. */
/* WORDS. */
/* I1MACH( 5) = THE NUMBER OF BITS PER INTEGER STORAGE UNIT. */
/* I1MACH( 6) = THE NUMBER OF CHARACTERS PER CHARACTER STORAGE UNIT. */
/* FOR FORTRAN 77, THIS IS ALWAYS 1. FOR FORTRAN 66, */
/* CHARACTER STORAGE UNIT = INTEGER STORAGE UNIT. */
/* INTEGERS. */
/* ASSUME INTEGERS ARE REPRESENTED IN THE S-DIGIT, BASE-A FORM */
/* SIGN ( X(S-1)*A**(S-1) + ... + X(1)*A + X(0) ) */
/* WHERE 0 .LE. X(I) .LT. A FOR I=0,...,S-1. */
/* I1MACH( 7) = A, THE BASE. */
/* I1MACH( 8) = S, THE NUMBER OF BASE-A DIGITS. */
/* I1MACH( 9) = A**S - 1, THE LARGEST MAGNITUDE. */
/* FLOATING-POINT NUMBERS. */
/* ASSUME FLOATING-POINT NUMBERS ARE REPRESENTED IN THE T-DIGIT, */
/* BASE-B FORM */
/* SIGN (B**E)*( (X(1)/B) + ... + (X(T)/B**T) ) */
/* WHERE 0 .LE. X(I) .LT. B FOR I=1,...,T, */
/* 0 .LT. X(1), AND EMIN .LE. E .LE. EMAX. */
/* I1MACH(10) = B, THE BASE. */
/* SINGLE-PRECISION */
/* I1MACH(11) = T, THE NUMBER OF BASE-B DIGITS. */
/* I1MACH(12) = EMIN, THE SMALLEST EXPONENT E. */
/* I1MACH(13) = EMAX, THE LARGEST EXPONENT E. */
/* DOUBLE-PRECISION */
/* I1MACH(14) = T, THE NUMBER OF BASE-B DIGITS. */
/* I1MACH(15) = EMIN, THE SMALLEST EXPONENT E. */
/* I1MACH(16) = EMAX, THE LARGEST EXPONENT E. */
/* TO ALTER THIS FUNCTION FOR A PARTICULAR ENVIRONMENT, */
/* THE DESIRED SET OF DATA STATEMENTS SHOULD BE ACTIVATED BY */
/* REMOVING THE C FROM COLUMN 1. ALSO, THE VALUES OF */
/* I1MACH(1) - I1MACH(4) SHOULD BE CHECKED FOR CONSISTENCY */
/* WITH THE LOCAL OPERATING SYSTEM. FOR FORTRAN 77, YOU MAY WISH */
/* TO ADJUST THE DATA STATEMENT SO IMACH(6) IS SET TO 1, AND */
/* THEN TO COMMENT OUT THE EXECUTABLE TEST ON I .EQ. 6 BELOW. */
/* ON RARE MACHINES A STATIC STATEMENT MAY NEED TO BE ADDED. */
/* (BUT PROBABLY MORE SYSTEMS PROHIBIT IT THAN REQUIRE IT.) */
/* FOR IEEE-ARITHMETIC MACHINES (BINARY STANDARD), THE FIRST */
/* SET OF CONSTANTS BELOW SHOULD BE APPROPRIATE, EXCEPT PERHAPS */
/* FOR IMACH(1) - IMACH(4). */
/* MACHINE CONSTANTS FOR IEEE ARITHMETIC MACHINES, SUCH AS THE AT&T */
/* 3B SERIES, MOTOROLA 68000 BASED MACHINES (E.G. SUN 3 AND AT&T */
/* PC 7300), AND 8087 BASED MICROS (E.G. IBM PC AND AT&T 6300). */
/* MACHINE CONSTANTS FOR AMDAHL MACHINES. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 16 / */
/* DATA IMACH(11) / 6 / */
/* DATA IMACH(12) / -64 / */
/* DATA IMACH(13) / 63 / */
/* DATA IMACH(14) / 14 / */
/* DATA IMACH(15) / -64 / */
/* DATA IMACH(16) / 63 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE BURROUGHS 1700 SYSTEM. */
/* DATA IMACH( 1) / 7 / */
/* DATA IMACH( 2) / 2 / */
/* DATA IMACH( 3) / 2 / */
/* DATA IMACH( 4) / 2 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 33 / */
/* DATA IMACH( 9) / Z1FFFFFFFF / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -256 / */
/* DATA IMACH(13) / 255 / */
/* DATA IMACH(14) / 60 / */
/* DATA IMACH(15) / -256 / */
/* DATA IMACH(16) / 255 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE BURROUGHS 5700 SYSTEM. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 48 / */
/* DATA IMACH( 6) / 6 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 39 / */
/* DATA IMACH( 9) / O0007777777777777 / */
/* DATA IMACH(10) / 8 / */
/* DATA IMACH(11) / 13 / */
/* DATA IMACH(12) / -50 / */
/* DATA IMACH(13) / 76 / */
/* DATA IMACH(14) / 26 / */
/* DATA IMACH(15) / -50 / */
/* DATA IMACH(16) / 76 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE BURROUGHS 6700/7700 SYSTEMS. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 48 / */
/* DATA IMACH( 6) / 6 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 39 / */
/* DATA IMACH( 9) / O0007777777777777 / */
/* DATA IMACH(10) / 8 / */
/* DATA IMACH(11) / 13 / */
/* DATA IMACH(12) / -50 / */
/* DATA IMACH(13) / 76 / */
/* DATA IMACH(14) / 26 / */
/* DATA IMACH(15) / -32754 / */
/* DATA IMACH(16) / 32780 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR FTN4 ON THE CDC 6000/7000 SERIES. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 60 / */
/* DATA IMACH( 6) / 10 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 48 / */
/* DATA IMACH( 9) / 00007777777777777777B / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 47 / */
/* DATA IMACH(12) / -929 / */
/* DATA IMACH(13) / 1070 / */
/* DATA IMACH(14) / 94 / */
/* DATA IMACH(15) / -929 / */
/* DATA IMACH(16) / 1069 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR FTN5 ON THE CDC 6000/7000 SERIES. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 60 / */
/* DATA IMACH( 6) / 10 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 48 / */
/* DATA IMACH( 9) / O"00007777777777777777" / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 47 / */
/* DATA IMACH(12) / -929 / */
/* DATA IMACH(13) / 1070 / */
/* DATA IMACH(14) / 94 / */
/* DATA IMACH(15) / -929 / */
/* DATA IMACH(16) / 1069 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR CONVEX C-1. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -128 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 53 / */
/* DATA IMACH(15) /-1024 / */
/* DATA IMACH(16) / 1023 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE CRAY 1, XMP, 2, AND 3. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 102 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 64 / */
/* DATA IMACH( 6) / 8 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 63 / */
/* DATA IMACH( 9) / 777777777777777777777B / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 47 / */
/* DATA IMACH(12) / -8189 / */
/* DATA IMACH(13) / 8190 / */
/* DATA IMACH(14) / 94 / */
/* DATA IMACH(15) / -8099 / */
/* DATA IMACH(16) / 8190 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE DATA GENERAL ECLIPSE S/200. */
/* DATA IMACH( 1) / 11 / */
/* DATA IMACH( 2) / 12 / */
/* DATA IMACH( 3) / 8 / */
/* DATA IMACH( 4) / 10 / */
/* DATA IMACH( 5) / 16 / */
/* DATA IMACH( 6) / 2 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 15 / */
/* DATA IMACH( 9) /32767 / */
/* DATA IMACH(10) / 16 / */
/* DATA IMACH(11) / 6 / */
/* DATA IMACH(12) / -64 / */
/* DATA IMACH(13) / 63 / */
/* DATA IMACH(14) / 14 / */
/* DATA IMACH(15) / -64 / */
/* DATA IMACH(16) / 63 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE HARRIS SLASH 6 AND SLASH 7. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 0 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 24 / */
/* DATA IMACH( 6) / 3 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 23 / */
/* DATA IMACH( 9) / 8388607 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 23 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 38 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE HONEYWELL DPS 8/70 SERIES. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 43 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / O377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 63 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE IBM 360/370 SERIES, */
/* THE XEROX SIGMA 5/7/9 AND THE SEL SYSTEMS 85/86. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / Z7FFFFFFF / */
/* DATA IMACH(10) / 16 / */
/* DATA IMACH(11) / 6 / */
/* DATA IMACH(12) / -64 / */
/* DATA IMACH(13) / 63 / */
/* DATA IMACH(14) / 14 / */
/* DATA IMACH(15) / -64 / */
/* DATA IMACH(16) / 63 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE INTERDATA 8/32 */
/* WITH THE UNIX SYSTEM FORTRAN 77 COMPILER. */
/* FOR THE INTERDATA FORTRAN VII COMPILER REPLACE */
/* THE Z'S SPECIFYING HEX CONSTANTS WITH Y'S. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 6 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / Z'7FFFFFFF' / */
/* DATA IMACH(10) / 16 / */
/* DATA IMACH(11) / 6 / */
/* DATA IMACH(12) / -64 / */
/* DATA IMACH(13) / 62 / */
/* DATA IMACH(14) / 14 / */
/* DATA IMACH(15) / -64 / */
/* DATA IMACH(16) / 62 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE PDP-10 (KA PROCESSOR). */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 5 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / "377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -128 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 54 / */
/* DATA IMACH(15) / -101 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE PDP-10 (KI PROCESSOR). */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 5 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / "377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -128 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 62 / */
/* DATA IMACH(15) / -128 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR PDP-11 FORTRANS SUPPORTING */
/* 32-BIT INTEGER ARITHMETIC. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 56 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR PDP-11 FORTRANS SUPPORTING */
/* 16-BIT INTEGER ARITHMETIC. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 16 / */
/* DATA IMACH( 6) / 2 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 15 / */
/* DATA IMACH( 9) / 32767 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 56 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE PRIME 50 SERIES SYSTEMS */
/* WTIH 32-BIT INTEGERS AND 64V MODE INSTRUCTIONS, */
/* SUPPLIED BY IGOR BRAY. */
/* DATA IMACH( 1) / 1 / */
/* DATA IMACH( 2) / 1 / */
/* DATA IMACH( 3) / 2 / */
/* DATA IMACH( 4) / 1 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / :17777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 23 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / +127 / */
/* DATA IMACH(14) / 47 / */
/* DATA IMACH(15) / -32895 / */
/* DATA IMACH(16) / +32637 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE SEQUENT BALANCE 8000. */
/* DATA IMACH( 1) / 0 / */
/* DATA IMACH( 2) / 0 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 0 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 1 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -125 / */
/* DATA IMACH(13) / 128 / */
/* DATA IMACH(14) / 53 / */
/* DATA IMACH(15) / -1021 / */
/* DATA IMACH(16) / 1024 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR THE UNIVAC 1100 SERIES. */
/* NOTE THAT THE PUNCH UNIT, I1MACH(3), HAS BEEN SET TO 7 */
/* WHICH IS APPROPRIATE FOR THE UNIVAC-FOR SYSTEM. */
/* IF YOU HAVE THE UNIVAC-FTN SYSTEM, SET IT TO 1. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 36 / */
/* DATA IMACH( 6) / 6 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 35 / */
/* DATA IMACH( 9) / O377777777777 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 27 / */
/* DATA IMACH(12) / -128 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 60 / */
/* DATA IMACH(15) /-1024 / */
/* DATA IMACH(16) / 1023 /, SANITY/987/ */
/* MACHINE CONSTANTS FOR VAX. */
/* DATA IMACH( 1) / 5 / */
/* DATA IMACH( 2) / 6 / */
/* DATA IMACH( 3) / 7 / */
/* DATA IMACH( 4) / 6 / */
/* DATA IMACH( 5) / 32 / */
/* DATA IMACH( 6) / 4 / */
/* DATA IMACH( 7) / 2 / */
/* DATA IMACH( 8) / 31 / */
/* DATA IMACH( 9) / 2147483647 / */
/* DATA IMACH(10) / 2 / */
/* DATA IMACH(11) / 24 / */
/* DATA IMACH(12) / -127 / */
/* DATA IMACH(13) / 127 / */
/* DATA IMACH(14) / 56 / */
/* DATA IMACH(15) / -127 / */
/* DATA IMACH(16) / 127 /, SANITY/987/ */
/* *** ISSUE STOP 777 IF ALL DATA STATEMENTS ARE COMMENTED... */
if(sanity != 987) {
s_stop("777", (ftnlen)3);
}
if(*i__ < 1 || *i__ > 16) {
goto L10;
}
ret_val = imach[*i__ - 1];
/* /6S */
/* /7S */
if(*i__ == 6) {
ret_val = 1;
}
/* / */
return ret_val;
L10:
io___14.ciunit = *output;
s_wsfe(&io___14);
do_fio(&c__1, (char *)&(*i__), (ftnlen)sizeof(integer));
e_wsfe();
s_stop("", (ftnlen)0);
return ret_val;
} /* i1mach_ */
/* Subroutine */ int deriv_(doublereal *geo, doublereal *grad)
{
/* Initialized data */
static integer icalcn = 0;
/* System generated locals */
integer i__1, i__2, i__3, i__4;
doublereal d__1, d__2;
char ch__1[80];
olist o__1;
alist al__1;
/* Builtin functions */
integer i_indx(char *, char *, ftnlen, ftnlen), f_open(olist *), f_rew(
alist *), s_rsfe(cilist *), do_fio(integer *, char *, ftnlen),
e_rsfe(void), s_wsfe(cilist *), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
integer s_rsle(cilist *), do_lio(integer *, integer *, char *, ftnlen),
e_rsle(void);
double pow_di(doublereal *, integer *), sqrt(doublereal);
integer s_wsle(cilist *), e_wsle(void);
/* Local variables */
static integer i__, j;
static logical ci;
static integer ii, ij, il, jl, kl, ll, kk;
static logical aic;
extern doublereal dot_(doublereal *, doublereal *, integer *);
static logical int__;
extern /* Subroutine */ int mxm_(doublereal *, integer *, doublereal *,
integer *, doublereal *, integer *);
static doublereal sum;
static logical scf1;
static char line[80];
static integer ncol;
static doublereal xjuc[3], step;
static logical slow;
static integer icapa;
static logical halfe, debug;
extern /* Subroutine */ int dcart_(doublereal *, doublereal *);
static integer iline;
static logical geook;
static doublereal grlim;
static integer ilowa;
static doublereal gnorm;
extern /* Subroutine */ int geout_(integer *);
static integer ilowz;
static doublereal change[3], aidref[360];
static integer idelta;
extern /* Character */ VOID getnam_(char *, ftnlen, char *, ftnlen);
static logical precis, noanci, aifrst;
extern /* Subroutine */ int dernvo_(doublereal *, doublereal *), jcarin_(
doublereal *, doublereal *, doublereal *, logical *, doublereal *,
integer *), gmetry_(doublereal *, doublereal *), deritr_(
doublereal *, doublereal *), symtry_(void);
/* Fortran I/O blocks */
static cilist io___14 = { 0, 5, 0, "(A)", 0 };
static cilist io___17 = { 1, 5, 1, "(A)", 0 };
static cilist io___19 = { 0, 6, 0, "(//,A)", 0 };
static cilist io___20 = { 0, 6, 0, "(A)", 0 };
static cilist io___21 = { 0, 6, 0, "(//,A)", 0 };
static cilist io___22 = { 0, 6, 0, "(A)", 0 };
static cilist io___23 = { 0, 6, 0, "(6F12.6)", 0 };
static cilist io___25 = { 1, 5, 1, 0, 0 };
static cilist io___26 = { 0, 6, 0, "(/,A,/)", 0 };
static cilist io___27 = { 0, 6, 0, "(5F12.6)", 0 };
static cilist io___28 = { 0, 6, 0, "(/,A,/)", 0 };
static cilist io___29 = { 0, 6, 0, "(5F12.6)", 0 };
static cilist io___31 = { 0, 6, 0, "(/,A,/)", 0 };
static cilist io___32 = { 0, 6, 0, "(5F12.6)", 0 };
static cilist io___37 = { 0, 6, 0, "(' GEO AT START OF DERIV')", 0 };
static cilist io___38 = { 0, 6, 0, "(F19.5,2F12.5)", 0 };
static cilist io___42 = { 0, 6, 0, 0, 0 };
static cilist io___43 = { 0, 6, 0, 0, 0 };
static cilist io___54 = { 0, 6, 0, "(//,3(A,/),I3,A)", 0 };
static cilist io___55 = { 0, 6, 0, "(//,A)", 0 };
static cilist io___56 = { 0, 6, 0, 0, 0 };
static cilist io___57 = { 0, 6, 0, "(' GRADIENTS')", 0 };
static cilist io___58 = { 0, 6, 0, "(10F8.3)", 0 };
static cilist io___59 = { 0, 6, 0, "(' ERROR FUNCTION')", 0 };
static cilist io___60 = { 0, 6, 0, "(10F8.3)", 0 };
static cilist io___61 = { 0, 6, 0, "(' COSINE OF SEARCH DIRECTION =',F30"
".6)", 0 };
/* COMDECK SIZES */
/* *********************************************************************** */
/* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. */
/* THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: */
/* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) */
/* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. */
/* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) */
/* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) */
/* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE */
/* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE */
/* *********************************************************************** */
/* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER */
/* *********************************************************************** */
/* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS */
/* NAME DEFINITION */
/* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. */
/* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. */
/* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. */
/* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. */
/* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. */
/* MAXHES AREA OF HESSIAN MATRIX */
/* MAXALL LARGER THAN MAXORB OR MAXPAR. */
/* *********************************************************************** */
/* *********************************************************************** */
/* DECK MOPAC */
/* *********************************************************************** */
/* DERIV CALCULATES THE DERIVATIVES OF THE ENERGY WITH RESPECT TO THE */
/* INTERNAL COORDINATES. THIS IS DONE BY FINITE DIFFERENCES. */
/* THE MAIN ARRAYS IN DERIV ARE: */
/* LOC INTEGER ARRAY, LOC(1,I) CONTAINS THE ADDRESS OF THE ATOM */
/* INTERNAL COORDINATE LOC(2,I) IS TO BE USED IN THE */
/* DERIVATIVE CALCULATION. */
/* GEO ARRAY \GEO\ HOLDS THE INTERNAL COORDINATES. */
/* GRAD ON EXIT, CONTAINS THE DERIVATIVES */
/* *********************************************************************** */
/* Parameter adjustments */
--grad;
geo -= 4;
/* Function Body */
if (icalcn != numcal_1.numcal) {
aifrst = i_indx(keywrd_1.keywrd, "RESTART", (ftnlen)241, (ftnlen)7) ==
0;
debug = i_indx(keywrd_1.keywrd, "DERIV", (ftnlen)241, (ftnlen)5) != 0;
precis = i_indx(keywrd_1.keywrd, "PREC", (ftnlen)241, (ftnlen)4) != 0;
int__ = i_indx(keywrd_1.keywrd, " XYZ", (ftnlen)241, (ftnlen)4) == 0;
geook = i_indx(keywrd_1.keywrd, "GEO-OK", (ftnlen)241, (ftnlen)6) !=
0;
ci = i_indx(keywrd_1.keywrd, "C.I.", (ftnlen)241, (ftnlen)4) != 0;
scf1 = i_indx(keywrd_1.keywrd, "1SCF", (ftnlen)241, (ftnlen)4) != 0;
aic = i_indx(keywrd_1.keywrd, "AIDER", (ftnlen)241, (ftnlen)5) != 0;
icapa = 'A';
ilowa = 'a';
ilowz = 'z';
if (aic && aifrst) {
o__1.oerr = 0;
o__1.ounit = 5;
o__1.ofnmlen = 80;
getnam_(ch__1, (ftnlen)80, "FOR005", (ftnlen)6);
o__1.ofnm = ch__1;
o__1.orl = 0;
o__1.osta = "OLD";
o__1.oacc = 0;
o__1.ofm = 0;
o__1.oblnk = "ZERO";
f_open(&o__1);
al__1.aerr = 0;
al__1.aunit = 5;
f_rew(&al__1);
/* ISOK IS SET FALSE: ONLY ONE SYSTEM ALLOWED */
okmany_1.isok = FALSE_;
for (i__ = 1; i__ <= 3; ++i__) {
/* L10: */
s_rsfe(&io___14);
do_fio(&c__1, line, (ftnlen)80);
e_rsfe();
}
for (j = 1; j <= 1000; ++j) {
i__1 = s_rsfe(&io___17);
if (i__1 != 0) {
goto L40;
}
i__1 = do_fio(&c__1, line, (ftnlen)80);
if (i__1 != 0) {
goto L40;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L40;
}
/* *********************************************************************** */
for (i__ = 1; i__ <= 80; ++i__) {
iline = *(unsigned char *)&line[i__ - 1];
if (iline >= ilowa && iline <= ilowz) {
*(unsigned char *)&line[i__ - 1] = (char) (iline +
icapa - ilowa);
}
/* L20: */
}
/* *********************************************************************** */
/* L30: */
if (i_indx(line, "AIDER", (ftnlen)80, (ftnlen)5) != 0) {
goto L60;
}
}
L40:
s_wsfe(&io___19);
do_fio(&c__1, " KEYWORD \"AIDER\" SPECIFIED, BUT NOT", (ftnlen)35)
;
e_wsfe();
s_wsfe(&io___20);
do_fio(&c__1, " PRESENT AFTER Z-MATRIX. JOB STOPPED", (ftnlen)37)
;
e_wsfe();
s_stop("", (ftnlen)0);
L50:
s_wsfe(&io___21);
do_fio(&c__1, " FAULT IN READ OF AB INITIO DERIVATIVES", (ftnlen)
40);
e_wsfe();
s_wsfe(&io___22);
do_fio(&c__1, " DERIVATIVES READ IN ARE AS FOLLOWS", (ftnlen)36);
e_wsfe();
s_wsfe(&io___23);
i__1 = i__;
for (j = 1; j <= i__1; ++j) {
do_fio(&c__1, (char *)&aidref[j - 1], (ftnlen)sizeof(
doublereal));
}
e_wsfe();
s_stop("", (ftnlen)0);
L60:
if (geokst_1.natoms > 2) {
j = geokst_1.natoms * 3 - 6;
} else {
j = 1;
}
i__1 = s_rsle(&io___25);
if (i__1 != 0) {
goto L50;
}
i__2 = j;
for (i__ = 1; i__ <= i__2; ++i__) {
i__1 = do_lio(&c__5, &c__1, (char *)&aidref[i__ - 1], (ftnlen)
sizeof(doublereal));
if (i__1 != 0) {
goto L50;
}
}
i__1 = e_rsle();
if (i__1 != 0) {
goto L50;
}
s_wsfe(&io___26);
do_fio(&c__1, " AB-INITIO DERIVATIVES IN KCAL/MOL/(ANGSTROM OR R"
"ADIAN)", (ftnlen)55);
e_wsfe();
s_wsfe(&io___27);
i__1 = j;
for (i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, (char *)&aidref[i__ - 1], (ftnlen)sizeof(
doublereal));
}
e_wsfe();
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
if (geovar_1.loc[(i__ << 1) - 2] > 3) {
j = geovar_1.loc[(i__ << 1) - 2] * 3 + geovar_1.loc[(i__
<< 1) - 1] - 9;
} else if (geovar_1.loc[(i__ << 1) - 2] == 3) {
j = geovar_1.loc[(i__ << 1) - 1] + 1;
} else {
j = 1;
}
/* L70: */
aidref[i__ - 1] = aidref[j - 1];
}
s_wsfe(&io___28);
do_fio(&c__1, " AB-INITIO DERIVATIVES FOR VARIABLES", (ftnlen)36);
e_wsfe();
s_wsfe(&io___29);
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, (char *)&aidref[i__ - 1], (ftnlen)sizeof(
doublereal));
}
e_wsfe();
if (geosym_1.ndep != 0) {
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
sum = aidref[i__ - 1];
i__2 = geosym_1.ndep;
for (j = 1; j <= i__2; ++j) {
if (geovar_1.loc[(i__ << 1) - 2] == geosym_1.locpar[j
- 1] && (geovar_1.loc[(i__ << 1) - 1] ==
geosym_1.idepfn[j - 1] || geovar_1.loc[(i__ <<
1) - 1] == 3 && geosym_1.idepfn[j - 1] == 14)
) {
aidref[i__ - 1] += sum;
}
/* L80: */
}
/* L90: */
}
s_wsfe(&io___31);
do_fio(&c__1, " AB-INITIO DERIVATIVES AFTER SYMMETRY WEIGHTI"
"NG", (ftnlen)47);
e_wsfe();
s_wsfe(&io___32);
i__1 = geovar_1.nvar;
for (j = 1; j <= i__1; ++j) {
do_fio(&c__1, (char *)&aidref[j - 1], (ftnlen)sizeof(
doublereal));
}
e_wsfe();
}
}
icalcn = numcal_1.numcal;
if (i_indx(keywrd_1.keywrd, "RESTART", (ftnlen)241, (ftnlen)7) == 0) {
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L100: */
errfn_1.errfn[i__ - 1] = 0.;
}
}
grlim = .01;
if (precis) {
grlim = 1e-4;
}
halfe = molkst_1.nopen > molkst_1.nclose && molkst_1.fract != 2. &&
molkst_1.fract != 0. || ci;
idelta = -7;
/* IDELTA IS A MACHINE-PRECISION DEPENDANT INTEGER */
change[0] = pow_di(&c_b70, &idelta);
change[1] = pow_di(&c_b70, &idelta);
change[2] = pow_di(&c_b70, &idelta);
/* CHANGE(I) IS THE STEP SIZE USED IN CALCULATING THE DERIVATIVES. */
/* FOR "CARTESIAN" DERIVATIVES, CALCULATED USING DCART,AN */
/* INFINITESIMAL STEP, HERE 0.000001, IS ACCEPTABLE. IN THE */
/* HALF-ELECTRON METHOD A QUITE LARGE STEP IS NEEDED AS FULL SCF */
/* CALCULATIONS ARE NEEDED, AND THE DIFFERENCE BETWEEN THE TOTAL */
/* ENERGIES IS USED. THE STEP CANNOT BE VERY LARGE, AS THE SECOND */
/* DERIVITIVE IN FLEPO IS CALCULATED FROM THE DIFFERENCES OF TWO */
/* FIRST DERIVATIVES. CHANGE(1) IS FOR CHANGE IN BOND LENGTH, */
/* (2) FOR ANGLE, AND (3) FOR DIHEDRAL. */
}
if (geovar_1.nvar == 0) {
return 0;
}
if (debug) {
s_wsfe(&io___37);
e_wsfe();
s_wsfe(&io___38);
i__1 = geokst_1.natoms;
for (i__ = 1; i__ <= i__1; ++i__) {
for (j = 1; j <= 3; ++j) {
do_fio(&c__1, (char *)&geo[j + i__ * 3], (ftnlen)sizeof(
doublereal));
}
}
e_wsfe();
}
gnorm = 0.;
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
genral_1.gold[i__ - 1] = grad[i__];
genral_1.xparam[i__ - 1] = geo[geovar_1.loc[(i__ << 1) - 1] +
geovar_1.loc[(i__ << 1) - 2] * 3];
/* L110: */
/* Computing 2nd power */
d__1 = grad[i__];
gnorm += d__1 * d__1;
}
gnorm = sqrt(gnorm);
slow = FALSE_;
noanci = FALSE_;
if (halfe) {
noanci = i_indx(keywrd_1.keywrd, "NOANCI", (ftnlen)241, (ftnlen)6) !=
0 || molkst_1.nopen == molkst_1.norbs;
slow = noanci && (gnorm < grlim || scf1);
}
if (geosym_1.ndep != 0) {
symtry_();
}
gmetry_(&geo[4], genral_1.coord);
/* COORD NOW HOLDS THE CARTESIAN COORDINATES */
if (halfe && ! noanci) {
if (debug) {
s_wsle(&io___42);
do_lio(&c__9, &c__1, "DOING ANALYTICAL C.I. DERIVATIVES", (ftnlen)
33);
e_wsle();
}
dernvo_(genral_1.coord, xyzgra_1.dxyz);
} else {
if (debug) {
s_wsle(&io___43);
do_lio(&c__9, &c__1, "DOING VARIATIONALLY OPIMIZED DERIVATIVES", (
ftnlen)40);
e_wsle();
}
dcart_(genral_1.coord, xyzgra_1.dxyz);
}
ij = 0;
i__1 = molkst_1.numat;
for (ii = 1; ii <= i__1; ++ii) {
i__2 = ucell_1.l1u;
for (il = ucell_1.l1l; il <= i__2; ++il) {
i__3 = ucell_1.l2u;
for (jl = ucell_1.l2l; jl <= i__3; ++jl) {
i__4 = ucell_1.l3u;
for (kl = ucell_1.l3l; kl <= i__4; ++kl) {
/* $DOIT ASIS */
for (ll = 1; ll <= 3; ++ll) {
/* L120: */
xjuc[ll - 1] = genral_1.coord[ll + ii * 3 - 4] +
euler_1.tvec[ll - 1] * il + euler_1.tvec[ll +
2] * jl + euler_1.tvec[ll + 5] * kl;
}
++ij;
/* $DOIT ASIS */
for (kk = 1; kk <= 3; ++kk) {
genral_1.cold[kk + ij * 3 - 4] = xjuc[kk - 1];
/* L130: */
}
/* L140: */
}
}
}
/* L150: */
}
step = change[0];
jcarin_(genral_1.coord, genral_1.xparam, &step, &precis, work3_1.work2, &
ncol);
mxm_(work3_1.work2, &geovar_1.nvar, xyzgra_1.dxyz, &ncol, &grad[1], &c__1)
;
if (precis) {
step = .5 / step;
} else {
step = 1. / step;
}
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L160: */
grad[i__] *= step;
}
/* NOW TO ENSURE THAT INTERNAL DERIVATIVES ACCURATELY REFLECT CARTESIAN */
/* DERIVATIVES */
if (int__ && ! geook && geovar_1.nvar >= molkst_1.numat * 3 - 6 &&
euler_1.id == 0) {
/* NUMBER OF VARIABLES LOOKS O.K. */
sum = dot_(&grad[1], &grad[1], &geovar_1.nvar);
i__1 = molkst_1.numat * 3;
/* Computing MAX */
d__1 = 4., d__2 = sum * 4.;
if (sum < 2. && dot_(xyzgra_1.dxyz, xyzgra_1.dxyz, &i__1) > max(d__1,
d__2)) {
/* OOPS, LOOKS LIKE AN ERROR. */
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
j = (integer) (genral_1.xparam[i__ - 1] / 3.141);
if (geovar_1.loc[(i__ << 1) - 1] == 2 && geovar_1.loc[(i__ <<
1) - 2] > 3 && (d__1 = genral_1.xparam[i__ - 1] - j *
3.1415926, abs(d__1)) < .005) {
/* ERROR LOCATED, BUT CANNOT CORRECT IN THIS RUN */
s_wsfe(&io___54);
do_fio(&c__1, " INTERNAL COORDINATE DERIVATIVES DO NOT R"
"EFLECT", (ftnlen)47);
do_fio(&c__1, " CARTESIAN COORDINATE DERIVATIVES", (
ftnlen)33);
do_fio(&c__1, " TO CORRECT ERROR, INCREASE DIHEDRAL OF A"
"TOM", (ftnlen)44);
do_fio(&c__1, (char *)&geovar_1.loc[(i__ << 1) - 2], (
ftnlen)sizeof(integer));
do_fio(&c__1, " BY 90 DEGREES", (ftnlen)14);
e_wsfe();
s_wsfe(&io___55);
do_fio(&c__1, " CURRENT GEOMETRY", (ftnlen)21);
e_wsfe();
geout_(&c__6);
s_stop("", (ftnlen)0);
}
/* L170: */
}
}
}
/* THIS CODE IS ONLY USED IF THE KEYWORD NOANCI IS SPECIFIED */
if (slow) {
if (debug) {
s_wsle(&io___56);
do_lio(&c__9, &c__1, "DOING FULL SCF DERIVATIVES", (ftnlen)26);
e_wsle();
}
deritr_(errfn_1.errfn, &geo[4]);
/* THE ARRAY ERRFN HOLDS THE EXACT DERIVATIVES MINUS THE APPROXIMATE */
/* DERIVATIVES */
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L180: */
errfn_1.errfn[i__ - 1] -= grad[i__];
}
}
gravec_1.cosine = dot_(&grad[1], genral_1.gold, &geovar_1.nvar) / sqrt(
dot_(&grad[1], &grad[1], &geovar_1.nvar) * dot_(genral_1.gold,
genral_1.gold, &geovar_1.nvar) + 1e-20);
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L190: */
grad[i__] += errfn_1.errfn[i__ - 1];
}
if (aic) {
if (aifrst) {
aifrst = FALSE_;
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L200: */
errfn_1.aicorr[i__ - 1] = -aidref[i__ - 1] - grad[i__];
}
}
/* # WRITE(6,'('' GRADIENTS BEFORE AI CORRECTION'')') */
/* # WRITE(6,'(10F8.3)')(GRAD(I),I=1,NVAR) */
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L210: */
grad[i__] += errfn_1.aicorr[i__ - 1];
}
}
/* L220: */
if (debug) {
s_wsfe(&io___57);
e_wsfe();
s_wsfe(&io___58);
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, (char *)&grad[i__], (ftnlen)sizeof(doublereal));
}
e_wsfe();
if (slow) {
s_wsfe(&io___59);
e_wsfe();
s_wsfe(&io___60);
i__1 = geovar_1.nvar;
for (i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, (char *)&errfn_1.errfn[i__ - 1], (ftnlen)sizeof(
doublereal));
}
e_wsfe();
}
}
if (debug) {
s_wsfe(&io___61);
do_fio(&c__1, (char *)&gravec_1.cosine, (ftnlen)sizeof(doublereal));
e_wsfe();
}
return 0;
} /* deriv_ */
/* Subroutine */ int xerrwv_(char *msg, integer *nmes, integer *nerr, integer
*level, integer *ni, integer *i1, integer *i2, integer *nr,
doublereal *r1, doublereal *r2, ftnlen msg_len)
{
/* Format strings */
static char fmt_10[] = "(1x,80a1)";
static char fmt_20[] = "(6x,\002In above message, I1 =\002,i10)";
static char fmt_30[] = "(6x,\002In above message, I1 =\002,i10,3x,\002I"
"2 =\002,i10)";
static char fmt_40[] = "(6x,\002In above message, R1 =\002,e21.13)";
static char fmt_50[] = "(6x,\002In above, R1 =\002,e21.13,3x,\002R2 "
"=\002,e21.13)";
/* System generated locals */
integer i__1;
/* Builtin functions */
integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static integer i__, lunit, mesflg;
/* Fortran I/O blocks */
static cilist io___5 = { 0, 0, 0, fmt_10, 0 };
static cilist io___7 = { 0, 0, 0, fmt_20, 0 };
static cilist io___8 = { 0, 0, 0, fmt_30, 0 };
static cilist io___9 = { 0, 0, 0, fmt_40, 0 };
static cilist io___10 = { 0, 0, 0, fmt_50, 0 };
/* ----------------------------------------------------------------------- */
/* Subroutine XERRWV, as given here, constitutes a simplified version of */
/* the SLATEC error handling package. */
/* Written by A. C. Hindmarsh and P. N. Brown at LLNL. */
/* Modified 1/8/90 by Clement Ulrich at LLNL. */
/* Version of 8 January, 1990. */
/* This version is in double precision. */
/* All arguments are input arguments. */
/* MSG = The message (character array). */
/* NMES = The length of MSG (number of characters). */
/* NERR = The error number (not used). */
/* LEVEL = The error level.. */
/* 0 or 1 means recoverable (control returns to caller). */
/* 2 means fatal (run is aborted--see note below). */
/* NI = Number of integers (0, 1, or 2) to be printed with message. */
/* I1,I2 = Integers to be printed, depending on NI. */
/* NR = Number of reals (0, 1, or 2) to be printed with message. */
/* R1,R2 = Reals to be printed, depending on NR. */
/* Note.. this routine is compatible with ANSI-77; however the */
/* following assumptions may not be valid for some machines: */
/* 1. The argument MSG is assumed to be of type CHARACTER, and */
/* the message is printed with a format of (1X,80A1). */
/* 2. The message is assumed to take only one line. */
/* Multi-line messages are generated by repeated calls. */
/* 3. If LEVEL = 2, control passes to the statement STOP */
/* to abort the run. For a different run-abort command, */
/* change the statement following statement 100 at the end. */
/* 4. R1 and R2 are assumed to be in double precision and are printed */
/* in E21.13 format. */
/* 5. The logical unit number 6 is standard output. */
/* For a different default logical unit number, change the assignment */
/* statement for LUNIT below. */
/* ----------------------------------------------------------------------- */
/* Subroutines called by XERRWV.. None */
/* Function routines called by XERRWV.. None */
/* ----------------------------------------------------------------------- */
/* Define message print flag and logical unit number. ------------------- */
/* Parameter adjustments */
--msg;
/* Function Body */
mesflg = 1;
lunit = 6;
if(mesflg == 0) {
goto L100;
}
/* Write the message. --------------------------------------------------- */
io___5.ciunit = lunit;
s_wsfe(&io___5);
i__1 = *nmes;
for(i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, msg + i__, (ftnlen)1);
}
e_wsfe();
if(*ni == 1) {
io___7.ciunit = lunit;
s_wsfe(&io___7);
do_fio(&c__1, (char *)&(*i1), (ftnlen)sizeof(integer));
e_wsfe();
}
if(*ni == 2) {
io___8.ciunit = lunit;
s_wsfe(&io___8);
do_fio(&c__1, (char *)&(*i1), (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&(*i2), (ftnlen)sizeof(integer));
e_wsfe();
}
if(*nr == 1) {
io___9.ciunit = lunit;
s_wsfe(&io___9);
do_fio(&c__1, (char *)&(*r1), (ftnlen)sizeof(doublereal));
e_wsfe();
}
if(*nr == 2) {
io___10.ciunit = lunit;
s_wsfe(&io___10);
do_fio(&c__1, (char *)&(*r1), (ftnlen)sizeof(doublereal));
do_fio(&c__1, (char *)&(*r2), (ftnlen)sizeof(doublereal));
e_wsfe();
}
/* Abort the run if LEVEL = 2. ------------------------------------------ */
L100:
if(*level != 2) {
return 0;
}
s_stop("", (ftnlen)0);
/* ----------------------- End of Subroutine XERRWV ---------------------- */
return 0;
} /* xerrwv_ */
/* Subroutine */ int xerrwv_(char *msg, integer *nmes, integer *nerr, integer
*iert, integer *ni, integer *i1, integer *i2, integer *nr, real *r1,
real *r2, ftnlen msg_len)
{
/* Initialized data */
static struct {
char e_1[16];
integer fill_2[2];
char e_3[4];
integer fill_4[2];
char e_5[8];
integer fill_6[1];
char e_7[4];
} equiv_20 = { "( 1 X , ", {0}, "A ", {0}, ", A ", {0},
") " };
#define nform ((integer *)&equiv_20)
static integer ncpw = 4;
static integer mesflg = 1;
static integer lunit = 6;
/* Format strings */
static char fmt_20[] = "(6x,\002IN ABOVE MESSAGE, I1 =\002,i10)";
static char fmt_30[] = "(6x,\002IN ABOVE MESSAGE, I1 =\002,i10,3x,\002I"
"2 =\002,i10)";
static char fmt_40[] = "(6x,\002IN ABOVE MESSAGE, R1 =\002,d21.13)";
static char fmt_50[] = "(6x,\002IN ABOVE, R1 =\002,d21.13,3x,\002R2 "
"=\002,d21.13)";
/* System generated locals */
integer i__1;
/* Builtin functions */
integer s_wsfe(cilist *), do_fio(integer *, char *, ftnlen), e_wsfe(void);
/* Subroutine */ int s_stop(char *, ftnlen);
/* Local variables */
static integer i__, nch, lun, nrem, nwds;
extern /* Subroutine */ int s88fmt_(integer *, integer *, integer *);
/* Fortran I/O blocks */
static cilist io___14 = { 0, 0, 0, (char *)nform, 0 };
static cilist io___16 = { 0, 0, 0, fmt_20, 0 };
static cilist io___17 = { 0, 0, 0, fmt_30, 0 };
static cilist io___18 = { 0, 0, 0, fmt_40, 0 };
static cilist io___19 = { 0, 0, 0, fmt_50, 0 };
/* ----------------------------------------------------------------------- */
/* Subroutine xerrwv, as given here, constitutes */
/* a simplified version of the slatec error handling package */
/* written by A. C. Hindmarsh at LLL. version of January 23, 1980, */
/* modified by L. R. Petzold, April 1982. */
/* All arguments are input arguments. */
/* msg = the message (Hollerith literal or integer array). */
/* nmes = the length of msg (number of characters). */
/* nerr = the error number (not used). */
/* iert = the error type.. */
/* 1 means recoverable (control returns to caller). */
/* 2 means fatal (run is aborted--see note below). */
/* ni = number of integers (0, 1, or 2) to be printed with message. */
/* i1,i2 = integers to be printed, depending on ni. */
/* nr = number of reals (0, 1, or 2) to be printed with message. */
/* r1,r2 = reals to be printed, depending on ni. */
/* note.. this routine is machine-dependent and specialized for use */
/* in limited context, in the following ways.. */
/* 1. the number of hollerith characters stored per word, denoted */
/* by ncpw below, is set in a data statement below. */
/* 2. the value of nmes is assumed to be at most 60. */
/* (multi-line messages are generated by repeated calls.) */
/* 3. if iert = 2, control passes to the statement stop */
/* to abort the run. this statement may be machine-dependent. */
/* 4. r1 and r2 are assumed to be in real and are printed */
/* in d21.13 format. */
/* 5. the data statement below contains default values of */
/* mesflg = print control flag.. */
/* 1 means print all messages (the default). */
/* 0 means no printing. */
/* lunit = logical unit number for messages. */
/* the default is 6 (machine-dependent). */
/* to change lunit, change the data statement */
/* below. */
/* ----------------------------------------------------------------------- */
/* The following are instructions for installing this routine */
/* in different machine environments. */
/* To change the default output unit, change the data statement */
/* below. */
/* For a different number of characters per word, change the */
/* data statement setting ncpw below. */
/* Alternatives for various computers are shown in comment */
/* cards. */
/* For a different run-abort command, change the statement following */
/* statement 100 at the end. */
/* ----------------------------------------------------------------------- */
/* The following value of ncpw is valid for the cdc-6600 and */
/* cdc-7600 computers. */
/* data ncpw/10/ */
/* The following is valid for the cray-1 computer. */
/* data ncpw/8/ */
/* The following is valid for the burroughs 6700 and 7800 computers. */
/* data ncpw/6/ */
/* The following is valid for the pdp-10 computer. */
/* data ncpw/5/ */
/* The following is valid for the vax computer with 4 bytes per integer, */
/* and for the ibm-360, ibm-303x, and ibm-43xx computers. */
/* data ncpw/4/ */
/* The following is valid for the pdp-11, or vax with 2-byte integers. */
/* data ncpw/2/ */
/* ---------------------------------------------------------------------- */
/* Parameter adjustments */
msg -= msg_len;
/* Function Body */
/* This may have to be modified according to the information */
/* provided above */
if (mesflg == 0) {
goto L100;
}
lun = lunit;
nch = min(*nmes,60);
nwds = nch / ncpw;
s88fmt_(&c__2, &nwds, &nform[4]);
s88fmt_(&c__2, &ncpw, &nform[7]);
nrem = nch - nwds * ncpw;
if (nrem > 0) {
++nwds;
}
if (nrem < 1) {
nrem = 1;
}
s88fmt_(&c__1, &nrem, &nform[11]);
io___14.ciunit = lun;
s_wsfe(&io___14);
i__1 = nwds;
for (i__ = 1; i__ <= i__1; ++i__) {
do_fio(&c__1, msg + i__ * msg_len, msg_len);
}
e_wsfe();
if (*ni == 1) {
io___16.ciunit = lun;
s_wsfe(&io___16);
do_fio(&c__1, (char *)&(*i1), (ftnlen)sizeof(integer));
e_wsfe();
}
if (*ni == 2) {
io___17.ciunit = lun;
s_wsfe(&io___17);
do_fio(&c__1, (char *)&(*i1), (ftnlen)sizeof(integer));
do_fio(&c__1, (char *)&(*i2), (ftnlen)sizeof(integer));
e_wsfe();
}
if (*nr == 1) {
io___18.ciunit = lun;
s_wsfe(&io___18);
do_fio(&c__1, (char *)&(*r1), (ftnlen)sizeof(real));
e_wsfe();
}
if (*nr == 2) {
io___19.ciunit = lun;
s_wsfe(&io___19);
do_fio(&c__1, (char *)&(*r1), (ftnlen)sizeof(real));
do_fio(&c__1, (char *)&(*r2), (ftnlen)sizeof(real));
e_wsfe();
}
L100:
if (*iert != 2) {
return 0;
}
s_stop("", (ftnlen)0);
return 0;
} /* xerrwv_ */
/* Subroutine */ int gettxt_()
{
/* System generated locals */
integer i__1;
char ch__1[80];
olist o__1;
alist al__1;
/* Builtin functions */
/* Subroutine */ int s_copy();
integer s_rsfe(), do_fio(), e_rsfe(), i_indx(), f_open(), f_rew(), s_wsfe(
), e_wsfe(), s_cmp();
/* Subroutine */ int s_stop();
/* Local variables */
static integer i__, j;
static char filen[50], ch[1];
static integer is[3];
extern /* Character */ VOID getnam_();
extern /* Subroutine */ int upcase_();
static char oldkey[80], ch2[1];
/* Fortran I/O blocks */
static cilist io___2 = { 1, 5, 1, "(A)", 0 };
static cilist io___7 = { 1, 4, 1, "(A)", 0 };
static cilist io___8 = { 1, 4, 1, "(A)", 0 };
static cilist io___9 = { 1, 5, 1, "(A)", 0 };
static cilist io___10 = { 1, 5, 1, "(A)", 0 };
static cilist io___11 = { 1, 4, 1, "(A)", 0 };
static cilist io___12 = { 1, 5, 1, "(A)", 0 };
static cilist io___13 = { 1, 5, 1, "(A)", 0 };
static cilist io___14 = { 1, 5, 1, "(A)", 0 };
static cilist io___15 = { 1, 4, 1, "(A)", 0 };
static cilist io___16 = { 1, 5, 1, "(A)", 0 };
static cilist io___17 = { 1, 5, 1, "(A)", 0 };
static cilist io___18 = { 1, 5, 1, "(A)", 0 };
static cilist io___19 = { 1, 5, 1, "(A)", 0 };
static cilist io___20 = { 0, 6, 0, "(A)", 0 };
static cilist io___23 = { 0, 6, 0, "(A,I2,A)", 0 };
static cilist io___24 = { 0, 6, 0, "(A)", 0 };
static cilist io___25 = { 0, 6, 0, "(A)", 0 };
is[0] = 161;
is[1] = 81;
is[2] = 1;
s_copy(keywrd_1.keywrd, " ", (ftnlen)241, (ftnlen)1);
s_copy(titles_1.koment, " NULL ", (ftnlen)81, (ftnlen)10);
s_copy(titles_1.title, " NULL ", (ftnlen)81, (ftnlen)10);
i__1 = s_rsfe(&io___2);
if (i__1 != 0) {
goto L100001;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd, (ftnlen)80);
if (i__1 != 0) {
goto L100001;
}
i__1 = e_rsfe();
L100001:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
s_copy(oldkey, keywrd_1.keywrd, (ftnlen)80, (ftnlen)241);
upcase_(keywrd_1.keywrd, (ftnlen)80);
if (i_indx(keywrd_1.keywrd, "SETUP", (ftnlen)241, (ftnlen)5) != 0) {
i__ = i_indx(keywrd_1.keywrd, "SETUP=", (ftnlen)241, (ftnlen)6);
if (i__ != 0) {
j = i_indx(keywrd_1.keywrd + (i__ - 1), " ", 241 - (i__ - 1), (
ftnlen)1);
i__1 = i__ + 5;
s_copy(filen, oldkey + i__1, (ftnlen)50, i__ + j - 1 - i__1);
} else {
s_copy(filen, "SETUP", (ftnlen)50, (ftnlen)5);
}
o__1.oerr = 0;
o__1.ounit = 4;
o__1.ofnmlen = 80;
getnam_(ch__1, (ftnlen)80, filen, (ftnlen)50);
o__1.ofnm = ch__1;
o__1.orl = 0;
o__1.osta = "UNKNOWN";
o__1.oacc = 0;
o__1.ofm = "FORMATTED";
o__1.oblnk = 0;
f_open(&o__1);
al__1.aerr = 0;
al__1.aunit = 4;
f_rew(&al__1);
i__1 = s_rsfe(&io___7);
if (i__1 != 0) {
goto L40;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 80, (ftnlen)80);
if (i__1 != 0) {
goto L40;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L40;
}
upcase_(keywrd_1.keywrd + 80, (ftnlen)80);
i__1 = s_rsfe(&io___8);
if (i__1 != 0) {
goto L10;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 160, (ftnlen)80);
if (i__1 != 0) {
goto L10;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L10;
}
upcase_(keywrd_1.keywrd + 160, (ftnlen)80);
L10:
i__1 = s_rsfe(&io___9);
if (i__1 != 0) {
goto L100002;
}
i__1 = do_fio(&c__1, titles_1.koment, (ftnlen)81);
if (i__1 != 0) {
goto L100002;
}
i__1 = do_fio(&c__1, titles_1.title, (ftnlen)81);
if (i__1 != 0) {
goto L100002;
}
i__1 = e_rsfe();
L100002:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
} else if (i_indx(keywrd_1.keywrd, " +", (ftnlen)80, (ftnlen)2) != 0) {
/* READ SECOND KEYWORD LINE */
i__1 = s_rsfe(&io___10);
if (i__1 != 0) {
goto L100003;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 80, (ftnlen)80);
if (i__1 != 0) {
goto L100003;
}
i__1 = e_rsfe();
L100003:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
s_copy(oldkey, keywrd_1.keywrd + 80, (ftnlen)80, (ftnlen)80);
upcase_(keywrd_1.keywrd + 80, (ftnlen)80);
if (i_indx(keywrd_1.keywrd + 80, "SETUP", (ftnlen)80, (ftnlen)5) != 0)
{
i__ = i_indx(keywrd_1.keywrd, "SETUP=", (ftnlen)241, (ftnlen)6);
if (i__ != 0) {
j = i_indx(keywrd_1.keywrd + (i__ - 1), " ", 241 - (i__ - 1),
(ftnlen)1);
i__1 = i__ - 75;
s_copy(filen, oldkey + i__1, (ftnlen)50, i__ + j - 80 - i__1);
} else {
s_copy(filen, "SETUP", (ftnlen)50, (ftnlen)5);
}
o__1.oerr = 0;
o__1.ounit = 4;
o__1.ofnmlen = 80;
getnam_(ch__1, (ftnlen)80, filen, (ftnlen)50);
o__1.ofnm = ch__1;
o__1.orl = 0;
o__1.osta = "UNKNOWN";
o__1.oacc = 0;
o__1.ofm = "FORMATTED";
o__1.oblnk = 0;
f_open(&o__1);
al__1.aerr = 0;
al__1.aunit = 4;
f_rew(&al__1);
i__1 = s_rsfe(&io___11);
if (i__1 != 0) {
goto L20;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 160, (ftnlen)80);
if (i__1 != 0) {
goto L20;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L20;
}
upcase_(keywrd_1.keywrd + 160, (ftnlen)80);
L20:
;
} else if (i_indx(keywrd_1.keywrd + 80, " +", (ftnlen)80, (ftnlen)2)
!= 0) {
/* READ THIRD KEYWORD LINE */
i__1 = s_rsfe(&io___12);
if (i__1 != 0) {
goto L100004;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 160, (ftnlen)80);
if (i__1 != 0) {
goto L100004;
}
i__1 = e_rsfe();
L100004:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
upcase_(keywrd_1.keywrd + 160, (ftnlen)80);
}
/* READ TITLE LINE */
i__1 = s_rsfe(&io___13);
if (i__1 != 0) {
goto L100005;
}
i__1 = do_fio(&c__1, titles_1.koment, (ftnlen)81);
if (i__1 != 0) {
goto L100005;
}
i__1 = do_fio(&c__1, titles_1.title, (ftnlen)81);
if (i__1 != 0) {
goto L100005;
}
i__1 = e_rsfe();
L100005:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
} else if (i_indx(keywrd_1.keywrd, "&", (ftnlen)80, (ftnlen)1) != 0) {
i__1 = s_rsfe(&io___14);
if (i__1 != 0) {
goto L100006;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 80, (ftnlen)80);
if (i__1 != 0) {
goto L100006;
}
i__1 = e_rsfe();
L100006:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
s_copy(oldkey, keywrd_1.keywrd + 80, (ftnlen)80, (ftnlen)80);
upcase_(keywrd_1.keywrd + 80, (ftnlen)80);
if (i_indx(keywrd_1.keywrd + 80, "SETUP", (ftnlen)80, (ftnlen)5) != 0)
{
i__ = i_indx(keywrd_1.keywrd, "SETUP=", (ftnlen)241, (ftnlen)6);
if (i__ != 0) {
j = i_indx(keywrd_1.keywrd + (i__ - 1), " ", 241 - (i__ - 1),
(ftnlen)1);
i__1 = i__ - 75;
s_copy(filen, oldkey + i__1, (ftnlen)50, i__ + j - 80 - i__1);
/* write(*,*)' <'//FILEN//'>' */
/* stop */
} else {
s_copy(filen, "SETUP", (ftnlen)50, (ftnlen)5);
}
o__1.oerr = 0;
o__1.ounit = 4;
o__1.ofnmlen = 80;
getnam_(ch__1, (ftnlen)80, filen, (ftnlen)50);
o__1.ofnm = ch__1;
o__1.orl = 0;
o__1.osta = "UNKNOWN";
o__1.oacc = 0;
o__1.ofm = "FORMATTED";
o__1.oblnk = 0;
f_open(&o__1);
al__1.aerr = 0;
al__1.aunit = 4;
f_rew(&al__1);
i__1 = s_rsfe(&io___15);
if (i__1 != 0) {
goto L30;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 160, (ftnlen)80);
if (i__1 != 0) {
goto L30;
}
i__1 = e_rsfe();
if (i__1 != 0) {
goto L30;
}
upcase_(keywrd_1.keywrd + 160, (ftnlen)80);
i__1 = s_rsfe(&io___16);
if (i__1 != 0) {
goto L100007;
}
i__1 = do_fio(&c__1, titles_1.title, (ftnlen)81);
if (i__1 != 0) {
goto L100007;
}
i__1 = e_rsfe();
L100007:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
L30:
;
} else if (i_indx(keywrd_1.keywrd + 80, "&", (ftnlen)80, (ftnlen)1) !=
0) {
i__1 = s_rsfe(&io___17);
if (i__1 != 0) {
goto L100008;
}
i__1 = do_fio(&c__1, keywrd_1.keywrd + 160, (ftnlen)80);
if (i__1 != 0) {
goto L100008;
}
i__1 = e_rsfe();
L100008:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
} else {
i__1 = s_rsfe(&io___18);
if (i__1 != 0) {
goto L100009;
}
i__1 = do_fio(&c__1, titles_1.title, (ftnlen)81);
if (i__1 != 0) {
goto L100009;
}
i__1 = e_rsfe();
L100009:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
}
} else {
i__1 = s_rsfe(&io___19);
if (i__1 != 0) {
goto L100010;
}
i__1 = do_fio(&c__1, titles_1.koment, (ftnlen)81);
if (i__1 != 0) {
goto L100010;
}
i__1 = do_fio(&c__1, titles_1.title, (ftnlen)81);
if (i__1 != 0) {
goto L100010;
}
i__1 = e_rsfe();
L100010:
if (i__1 < 0) {
goto L100;
}
if (i__1 > 0) {
goto L90;
}
}
goto L50;
L40:
s_wsfe(&io___20);
do_fio(&c__1, " SETUP FILE MISSING OR CORRUPT", (ftnlen)30);
e_wsfe();
L50:
for (j = 1; j <= 3; ++j) {
i__1 = is[j - 1] - 1;
if (s_cmp(keywrd_1.keywrd + i__1, " ", is[j - 1] - i__1, (ftnlen)1) !=
0) {
i__1 = is[j - 1] - 1;
s_copy(ch, keywrd_1.keywrd + i__1, (ftnlen)1, is[j - 1] - i__1);
i__1 = is[j - 1] - 1;
s_copy(keywrd_1.keywrd + i__1, " ", is[j - 1] - i__1, (ftnlen)1);
for (i__ = is[j - 1] + 1; i__ <= 239; ++i__) {
*(unsigned char *)ch2 = *(unsigned char *)&keywrd_1.keywrd[
i__ - 1];
*(unsigned char *)&keywrd_1.keywrd[i__ - 1] = *(unsigned char
*)ch;
*(unsigned char *)ch = *(unsigned char *)ch2;
i__1 = i__;
if (s_cmp(keywrd_1.keywrd + i__1, " ", i__ + 2 - i__1, (
ftnlen)2) == 0) {
i__1 = i__;
s_copy(keywrd_1.keywrd + i__1, ch, i__ + 1 - i__1, (
ftnlen)1);
goto L70;
}
/* L60: */
}
s_wsfe(&io___23);
do_fio(&c__1, " LINE", (ftnlen)5);
do_fio(&c__1, (char *)&j, (ftnlen)sizeof(integer));
do_fio(&c__1, " OF KEYWORDS DOES NOT HAVE ENOUGH", (ftnlen)33);
e_wsfe();
s_wsfe(&io___24);
do_fio(&c__1, " SPACES FOR PARSING. PLEASE CORRECT LINE.", (
ftnlen)42);
e_wsfe();
s_stop("", (ftnlen)0);
L70:
;
}
/* L80: */
}
return 0;
L90:
s_wsfe(&io___25);
do_fio(&c__1, " ERROR IN READ OF FIRST THREE LINES", (ftnlen)35);
e_wsfe();
L100:
s_stop("", (ftnlen)0);
} /* gettxt_ */