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/* diegrd.f -- translated by f2c (version 19991025).
You must link the resulting object file with the libraries:
-lf2c -lm (in that order)
*/
#include "f2c.h"
/* Common Block Declarations */
struct {
doublereal fepsi, rds, disex2;
integer nspa, nps, nps2, nden;
doublereal cosurf[1200] /* was [3][400] */, srad[120], abcmat[162000],
tm[1080] /* was [3][3][120] */, qden[660], dirtm[3246] /*
was [3][1082] */, qs[400];
} solv_;
#define solv_1 solv_
struct {
integer iatsp[401], nar[400], nnx[240] /* was [2][120] */;
} solvi_;
#define solvi_1 solvi_
struct {
doublereal dirvec[3246] /* was [3][1082] */;
integer nn[360] /* was [3][120] */;
} dirvec_;
#define dirvec_1 dirvec_
struct {
integer numat, nat[120], nfirst[120], nmidle[120], nlast[120], norbs,
nelecs, nalpha, nbeta, nclose, nopen, ndumy;
doublereal fract;
} molkst_;
#define molkst_1 molkst_
struct {
doublereal dd[107], qq[107], am[107], ad[107], aq[107];
} multip_;
#define multip_1 multip_
/* Table of constant values */
static doublereal c_b13 = -1.5;
/* Subroutine */ int diegrd_(coord, dxyz)
doublereal *coord, *dxyz;
{
/* System generated locals */
integer i__1, i__2, i__3;
doublereal d__1;
/* Builtin functions */
double pow_dd();
/* Local variables */
static doublereal fact;
static integer idel, iden, nati;
static doublereal posi, dist2;
static integer i__, j, k, l;
extern /* Subroutine */ int cqden_();
static integer i0, i1, i2;
static doublereal db[40] /* was [4][10] */, ff, ri, dx, rm, xk[3], xl[
3];
static integer ix;
static doublereal xx[3], ff0, rm2, rm4, ddi;
static integer iak, ial;
static doublereal qsk, xxx, qqi2;
/* 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 */
dxyz -= 4;
coord -= 4;
/* Function Body */
i__1 = solv_1.nps;
for (i__ = 1; i__ <= i__1; ++i__) {
j = solvi_1.iatsp[i__ - 1];
ri = solv_1.srad[j - 1] - solv_1.rds;
for (ix = 1; ix <= 3; ++ix) {
/* L10: */
solv_1.cosurf[ix + i__ * 3 - 4] = solv_1.cosurf[ix + i__ * 3 - 4]
* ri + coord[ix + j * 3];
}
}
for (i__ = 1; i__ <= 10; ++i__) {
for (ix = 1; ix <= 3; ++ix) {
/* L20: */
db[ix + (i__ << 2) - 4] = 0.;
}
}
db[0] = 1.;
cqden_();
fact = solv_1.fepsi * -14.400378720000001 * 23.061;
i__1 = solv_1.nps;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L30: */
solv_1.qs[i__ - 1] = 0.;
}
i0 = solv_1.nps2 - solv_1.nden;
i__1 = solv_1.nps;
for (i__ = 1; i__ <= i__1; ++i__) {
i2 = i__ * (i__ - 1) / 2;
i1 = i0 + i__ * solv_1.nden;
posi = 0.;
i__2 = solv_1.nden;
for (j = 1; j <= i__2; ++j) {
/* L40: */
posi += solv_1.qden[j - 1] * solv_1.abcmat[j + i1 - 1];
}
i__2 = i__;
for (k = 1; k <= i__2; ++k) {
/* L50: */
solv_1.qs[k - 1] += posi * solv_1.abcmat[k + i2 - 1];
}
i__2 = solv_1.nps;
for (k = i__ + 1; k <= i__2; ++k) {
/* L60: */
solv_1.qs[k - 1] += posi * solv_1.abcmat[i__ + k * (k - 1) / 2 -
1];
}
/* L70: */
}
i__1 = solv_1.nps;
for (k = 1; k <= i__1; ++k) {
iak = solvi_1.iatsp[k - 1];
for (ix = 1; ix <= 3; ++ix) {
/* L80: */
xk[ix - 1] = solv_1.cosurf[ix + k * 3 - 4];
}
qsk = solv_1.qs[k - 1];
i__2 = k - 1;
for (l = 1; l <= i__2; ++l) {
ial = solvi_1.iatsp[l - 1];
if (ial == iak) {
goto L110;
}
dist2 = 0.;
for (ix = 1; ix <= 3; ++ix) {
xxx = solv_1.cosurf[ix + l * 3 - 4] - xk[ix - 1];
xl[ix - 1] = xxx;
dist2 += xxx * xxx;
/* L90: */
}
/* ***** Modified by Jiro Toyoda at 1994-05-25 ***** */
/* FF=QSK*QS(L)*FACT*DIST2**-1.5D0 */
ff = qsk * solv_1.qs[l - 1] * fact * pow_dd(&dist2, &c_b13);
/* ***************************** at 1994-05-25 ***** */
for (ix = 1; ix <= 3; ++ix) {
dxyz[ix + iak * 3] -= xl[ix - 1] * ff;
dxyz[ix + ial * 3] += xl[ix - 1] * ff;
/* L100: */
}
L110:
;
}
/* L120: */
}
i__1 = solv_1.nps;
for (k = 1; k <= i__1; ++k) {
iak = solvi_1.iatsp[k - 1];
for (ix = 1; ix <= 3; ++ix) {
/* L130: */
xk[ix - 1] = solv_1.cosurf[ix + k * 3 - 4];
}
qsk = solv_1.qs[k - 1];
iden = 0;
i__2 = molkst_1.numat;
for (i__ = 1; i__ <= i__2; ++i__) {
idel = molkst_1.nlast[i__ - 1] - molkst_1.nfirst[i__ - 1];
if (i__ == iak) {
goto L180;
}
nati = molkst_1.nat[i__ - 1];
dist2 = 0.;
for (ix = 1; ix <= 3; ++ix) {
xxx = xk[ix - 1] - coord[ix + i__ * 3];
xx[ix - 1] = xxx;
dist2 += xxx * xxx;
/* L140: */
}
ddi = multip_1.dd[nati - 1] * 2 * .529177;
/* Computing 2nd power */
d__1 = multip_1.qq[nati - 1] * .529177;
qqi2 = d__1 * d__1;
/* ***** Modified by Jiro Toyoda at 1994-05-25 ***** */
/* FF0=-QSK*FACT*DIST2**-1.5D0 */
ff0 = -qsk * fact * pow_dd(&dist2, &c_b13);
/* ***************************** at 1994-05-25 ***** */
if (idel == 0) {
goto L150;
}
rm2 = 1. / dist2;
/* Computing 2nd power */
d__1 = rm2;
rm4 = d__1 * d__1;
db[4] = ddi * 3 * xx[0] * rm2;
db[12] = ddi * 3 * xx[1] * rm2;
db[24] = ddi * 3 * xx[2] * rm2;
/* Computing 2nd power */
d__1 = xx[0];
db[8] = qqi2 * (d__1 * d__1 * 15 * rm2 - 3.) * rm2 + 1.;
/* Computing 2nd power */
d__1 = xx[1];
db[20] = qqi2 * (d__1 * d__1 * 15 * rm2 - 3.) * rm2 + 1.;
/* Computing 2nd power */
d__1 = xx[2];
db[36] = qqi2 * (d__1 * d__1 * 15 * rm2 - 3.) * rm2 + 1.;
db[16] = qqi2 * 30 * xx[0] * xx[1] * rm4;
db[28] = qqi2 * 30 * xx[0] * xx[2] * rm4;
db[32] = qqi2 * 30 * xx[2] * xx[1] * rm4;
db[5] = ddi;
db[14] = db[5];
db[27] = db[5];
db[9] = qqi2 * 6 * xx[0] * rm2;
db[22] = qqi2 * 6 * xx[1] * rm2;
db[39] = qqi2 * 6 * xx[2] * rm2;
db[17] = db[22];
db[18] = db[9];
db[29] = db[39];
db[31] = db[9];
db[34] = db[39];
db[35] = db[22];
L150:
i__3 = idel * idel + 1;
for (j = 1; j <= i__3; ++j) {
ff = ff0 * solv_1.qden[iden + j - 1];
for (ix = 1; ix <= 3; ++ix) {
dx = (xx[ix - 1] * db[(j << 2) - 4] - db[ix + (j << 2) -
4]) * ff;
dxyz[ix + iak * 3] += dx;
dxyz[ix + i__ * 3] -= dx;
/* L160: */
}
/* L170: */
}
L180:
/* Computing 2nd power */
i__3 = idel;
iden = iden + 1 + i__3 * i__3;
}
/* L190: */
}
i__1 = solv_1.nps;
for (i__ = 1; i__ <= i__1; ++i__) {
j = solvi_1.iatsp[i__ - 1];
rm = solv_1.srad[j - 1] - solv_1.rds;
for (ix = 1; ix <= 3; ++ix) {
/* L200: */
solv_1.cosurf[ix + i__ * 3 - 4] = (solv_1.cosurf[ix + i__ * 3 - 4]
- coord[ix + j * 3]) / rm;
}
}
return 0;
} /* diegrd_ */
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