ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/smi23d/src/mengine/estrbnd.c
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 4 months ago) by tjod
File size: 24298 byte(s)
Log Message:
test

Line File contents
1 #define EXTERN extern
2
3 #include "pcwin.h"
4 #include "pcmod.h"
5
6 #include "energies.h"
7 #include "angles.h"
8 #include "bonds_ff.h"
9 #include "hess.h"
10 #include "derivs.h"
11
12 EXTERN struct t_strbnd {
13 int nstrbnd, isb[MAXANG][3];
14 float ksb1[MAXANG],ksb2[MAXANG];
15 } strbnd;
16
17 EXTERN struct t_units {
18 double bndunit, cbnd, qbnd;
19 double angunit, cang, qang, pang, sang, aaunit;
20 double stbnunit, ureyunit, torsunit, storunit, v14scale;
21 double aterm, bterm, cterm, dielec, chgscale;
22 } units;
23 EXTERN struct t_minim_values {
24 int iprint, ndc, nconst;
25 float dielc;
26 } minim_values;
27
28 void estrbnd()
29 {
30 int i,ij,j,k,ia,ib,ic;
31 double e,dr,dt,angle,dot,cosine,dr1;
32 double xia,yia,zia,xib,yib,zib;
33 double xic,yic,zic;
34 double rab,xab,yab,zab;
35 double rcb,xcb,ycb,zcb;
36
37 energies.estrbnd = 0;
38 if (minim_values.iprint && strbnd.nstrbnd > 0)
39 {
40 fprintf(pcmoutfile,"\nStretch-Bend Terms\n");
41 fprintf(pcmoutfile," At1 At2 At3 Angle Anat StbnCst1 StbnCst2 Estb\n");
42 }
43
44 for (i=0; i < strbnd.nstrbnd; i++)
45 {
46 ij = strbnd.isb[i][0];
47 ia = angles.i13[ij][0];
48 ib = angles.i13[ij][1];
49 ic = angles.i13[ij][2];
50 if (atom[ia].use || atom[ib].use || atom[ic].use)
51 {
52 xia = atom[ia].x;
53 yia = atom[ia].y;
54 zia = atom[ia].z;
55 xib = atom[ib].x;
56 yib = atom[ib].y;
57 zib = atom[ib].z;
58 xic = atom[ic].x;
59 yic = atom[ic].y;
60 zic = atom[ic].z;
61
62 xab = xia - xib;
63 yab = yia - yib;
64 zab = zia - zib;
65 rab = sqrt(xab*xab + yab*yab + zab*zab);
66 xcb = xic - xib;
67 ycb = yic - yib;
68 zcb = zic - zib;
69 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
70 if (rab*rcb != 0.0)
71 {
72 dot = xab*xcb + yab*ycb + zab*zcb;
73 cosine = dot / (rab*rcb);
74 if (cosine < -1.0)
75 cosine = -1.0;
76 if (cosine > 1.0)
77 cosine = 1.0;
78 angle = radian * acos(cosine);
79 dt = angle - angles.anat[ij];
80 j = strbnd.isb[i][1];
81 k = strbnd.isb[i][2];
82 dr = 0.0;
83 dr1 = 0.0;
84 if (j > -1) dr = (rab - bonds_ff.bl[j])*strbnd.ksb1[i];
85 if (k > -1) dr1 = (rcb - bonds_ff.bl[k])*strbnd.ksb2[i];
86 e = units.stbnunit*dt*(dr+dr1);
87 energies.estrbnd += e;
88 atom[ia].energy += e;
89 atom[ib].energy += e;
90 atom[ic].energy += e;
91
92 if (minim_values.iprint)
93 fprintf(pcmoutfile,"StrBnd: %2s(%-3d)-%2s(%-3d)-%2s(%-3d) : %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
94 atom[ia].name, ia,atom[ib].name, ib,atom[ic].name, ic,angle,angles.anat[ij],
95 strbnd.ksb1[i],strbnd.ksb2[i], e);
96 }
97 }
98 }
99 }
100
101 void estrbnd1()
102 {
103 int i,ij,j,k,ia,ib,ic;
104 double e,dr,dr1,dt,angle,dot,cosine;
105 double xia,yia,zia,xib,yib,zib;
106 double xic,yic,zic;
107 double rab,xab,yab,zab;
108 double rcb,xcb,ycb,zcb;
109 double xp,yp,zp,rp;
110 double dedxia,dedyia,dedzia;
111 double dedxib,dedyib,dedzib;
112 double dedxic,dedyic,dedzic;
113 double term,terma,termc, rab2, rcb2;
114 double ksb1, ksb2;
115 double dtemp;
116
117 energies.estrbnd = 0;
118 for (i=0; i <= natom; i++)
119 {
120 deriv.destb[i][0] = 0.0;
121 deriv.destb[i][1] = 0.0;
122 deriv.destb[i][2] = 0.0;
123 }
124
125 for (i=0; i < strbnd.nstrbnd; i++)
126 {
127 ij = strbnd.isb[i][0];
128 ia = angles.i13[ij][0];
129 ib = angles.i13[ij][1];
130 ic = angles.i13[ij][2];
131 if (atom[ia].use || atom[ib].use || atom[ic].use)
132 {
133 xia = atom[ia].x;
134 yia = atom[ia].y;
135 zia = atom[ia].z;
136 xib = atom[ib].x;
137 yib = atom[ib].y;
138 zib = atom[ib].z;
139 xic = atom[ic].x;
140 yic = atom[ic].y;
141 zic = atom[ic].z;
142
143 xab = xia - xib;
144 yab = yia - yib;
145 zab = zia - zib;
146 rab2 = xab*xab + yab*yab + zab*zab;
147 rab = sqrt(xab*xab + yab*yab + zab*zab);
148 xcb = xic - xib;
149 ycb = yic - yib;
150 zcb = zic - zib;
151 rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
152 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
153 xp = ycb*zab - zcb*yab;
154 yp = zcb*xab - xcb*zab;
155 zp = xcb*yab - ycb*xab;
156 rp = sqrt(xp*xp + yp*yp + zp*zp);
157 if (rp != 0.0)
158 {
159 dot = xab*xcb + yab*ycb + zab*zcb;
160 cosine = dot / (rab*rcb);
161 if (cosine < -1.0)
162 cosine = -1.0;
163 if (cosine > 1.0)
164 cosine = 1.0;
165 angle = radian * acos(cosine);
166 dt = angle - angles.anat[ij];
167
168 dtemp = dot*dot/(rab2*rcb2);
169 if (fabs(dtemp) >= 1.0)
170 dtemp = 0.9999*dtemp/fabs(dtemp);
171 termc = sqrt(1.00 - dtemp);
172 terma = rab*rcb;
173 j = strbnd.isb[i][1];
174 k = strbnd.isb[i][2];
175 term = -units.stbnunit*radian;
176 if (j < 0)
177 {
178 dr = 0.0;
179 ksb1 = 0.0;
180 } else
181 {
182 dr = strbnd.ksb1[i]*(rab - bonds_ff.bl[j]);
183 ksb1 = strbnd.ksb1[i];
184 }
185 if (k < 0)
186 {
187 dr1 = 0.0;
188 ksb2 = 0.0;
189 } else
190 {
191 dr1 = strbnd.ksb2[i]*(rcb - bonds_ff.bl[k]);
192 ksb2 = strbnd.ksb2[i];
193 }
194 e = units.stbnunit*dt*(dr+dr1);
195 dedxia = (term *(xcb/terma - (xab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*xab)/rab;
196 dedyia = (term *(ycb/terma - (yab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*yab)/rab;
197 dedzia = (term *(zcb/terma - (zab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*zab)/rab;
198
199 dedxic = (term *(xab/terma - (xcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*xcb)/rcb;
200 dedyic = (term *(yab/terma - (ycb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*ycb)/rcb;
201 dedzic = (term *(zab/terma - (zcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*zcb)/rcb;
202
203 dedxib = ( (term /(rab*rcb))*( (xcb*dot)/rcb2 + (xab*dot)/rab2 + (2.0*xib-xia-xic))*(dr+dr1))/termc +
204 units.stbnunit*dt*( -(ksb1*xab)/rab - ksb2*xcb/rcb);
205 dedyib = ( (term /(rab*rcb))*( (ycb*dot)/rcb2 + (yab*dot)/rab2 + (2.0*yib-yia-yic))*(dr+dr1))/termc +
206 units.stbnunit*dt*( -(ksb1*yab)/rab - ksb2*ycb/rcb);
207 dedzib = ( (term /(rab*rcb))*( (zcb*dot)/rcb2 + (zab*dot)/rab2 + (2.0*zib-zia-zic))*(dr+dr1))/termc +
208 units.stbnunit*dt*( -(ksb1*zab)/rab - ksb2*zcb/rcb);
209
210 energies.estrbnd += e;
211 deriv.destb[ia][0] += dedxia;
212 deriv.destb[ia][1] += dedyia;
213 deriv.destb[ia][2] += dedzia;
214
215 deriv.destb[ib][0] += dedxib;
216 deriv.destb[ib][1] += dedyib;
217 deriv.destb[ib][2] += dedzib;
218
219 deriv.destb[ic][0] += dedxic;
220 deriv.destb[ic][1] += dedyic;
221 deriv.destb[ic][2] += dedzic;
222
223 virial.virx += xab*dedxia + xcb*dedxic;
224 virial.viry += yab*dedyia + ycb*dedyic;
225 virial.virz += zab*dedzia + zcb*dedzic;
226 }
227 }
228 }
229 }
230
231 void estrbnd2(int iatom)
232 {
233 int i,j,k,ij;
234 int ia,ib,ic;
235 double dt,dr,angle,dot,cosine;
236 double xia,yia,zia;
237 double xib,yib,zib;
238 double xic,yic,zic;
239 double xab,yab,zab,rab;
240 double xcb,ycb,zcb,rcb;
241 double xp,yp,zp,rp,rp2;
242 double terma,termc;
243 double xrab,yrab,zrab,rab2;
244 double xrcb,yrcb,zrcb,rcb2;
245 double xabp,yabp,zabp;
246 double xcbp,ycbp,zcbp;
247 double ddtdxia,ddtdyia,ddtdzia;
248 double ddtdxib,ddtdyib,ddtdzib;
249 double ddtdxic,ddtdyic,ddtdzic;
250 double ddrdxia,ddrdyia,ddrdzia;
251 double ddrdxib,ddrdyib,ddrdzib;
252 double ddrdxic,ddrdyic,ddrdzic;
253 double dtxiaxia,dtxiayia,dtxiazia;
254 double dtxibxib,dtxibyib,dtxibzib;
255 double dtxicxic,dtxicyic,dtxiczic;
256 double dtyiayia,dtyiazia,dtziazia;
257 double dtyibyib,dtyibzib,dtzibzib;
258 double dtyicyic,dtyiczic,dtziczic;
259 double dtxibxia,dtxibyia,dtxibzia;
260 double dtyibxia,dtyibyia,dtyibzia;
261 double dtzibxia,dtzibyia,dtzibzia;
262 double dtxibxic,dtxibyic,dtxibzic;
263 double dtyibxic,dtyibyic,dtyibzic;
264 double dtzibxic,dtzibyic,dtzibzic;
265 double dtxiaxic,dtxiayic,dtxiazic;
266 double dtyiaxic,dtyiayic,dtyiazic;
267 double dtziaxic,dtziayic,dtziazic;
268 double drxiaxia,drxiayia,drxiazia;
269 double drxibxib,drxibyib,drxibzib;
270 double drxicxic,drxicyic,drxiczic;
271 double dryiayia,dryiazia,drziazia;
272 double dryibyib,dryibzib,drzibzib;
273 double dryicyic,dryiczic,drziczic;
274
275 for (i=0; i < strbnd.nstrbnd; i++)
276 {
277 ij = strbnd.isb[i][0];
278 ia = angles.i13[ij][0];
279 ib = angles.i13[ij][1];
280 ic = angles.i13[ij][2];
281 if (iatom == ia || iatom == ib || iatom == ic)
282 {
283 xia = atom[ia].x;
284 yia = atom[ia].y;
285 zia = atom[ia].z;
286 xib = atom[ib].x;
287 yib = atom[ib].y;
288 zib = atom[ib].z;
289 xic = atom[ic].x;
290 yic = atom[ic].y;
291 zic = atom[ic].z;
292 xab = xia - xib;
293 yab = yia - yib;
294 zab = zia - zib;
295 rab = sqrt(xab*xab + yab*yab + zab*zab);
296 xcb = xic - xib;
297 ycb = yic - yib;
298 zcb = zic - zib;
299 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
300 xp = ycb*zab - zcb*yab;
301 yp = zcb*xab - xcb*zab;
302 zp = xcb*yab - ycb*xab;
303 rp = sqrt(xp*xp + yp*yp + zp*zp);
304 if (rp != 0.0)
305 {
306 dot = xab*xcb + yab*ycb + zab*zcb;
307 cosine = dot / (rab*rcb);
308 if (cosine < -1.0)
309 cosine = -1.0;
310 if (cosine > 1.0)
311 cosine = 1.0;
312 angle = radian * acos(cosine);
313
314 dt = angle - angles.anat[ij];
315 terma = -radian / (rab*rab*rp);
316 termc = radian / (rcb*rcb*rp);
317 ddtdxia = terma * (yab*zp-zab*yp);
318 ddtdyia = terma * (zab*xp-xab*zp);
319 ddtdzia = terma * (xab*yp-yab*xp);
320 ddtdxic = termc * (ycb*zp-zcb*yp);
321 ddtdyic = termc * (zcb*xp-xcb*zp);
322 ddtdzic = termc * (xcb*yp-ycb*xp);
323 ddtdxib = -ddtdxia - ddtdxic;
324 ddtdyib = -ddtdyia - ddtdyic;
325 ddtdzib = -ddtdzia - ddtdzic;
326
327 rab2 = 2.0 / (rab*rab);
328 xrab = xab * rab2;
329 yrab = yab * rab2;
330 zrab = zab * rab2;
331 rcb2 = 2.0 / (rcb*rcb);
332 xrcb = xcb * rcb2;
333 yrcb = ycb * rcb2;
334 zrcb = zcb * rcb2;
335 rp2 = 1.0 / (rp*rp);
336 xabp = (yab*zp-zab*yp) * rp2;
337 yabp = (zab*xp-xab*zp) * rp2;
338 zabp = (xab*yp-yab*xp) * rp2;
339 xcbp = (ycb*zp-zcb*yp) * rp2;
340 ycbp = (zcb*xp-xcb*zp) * rp2;
341 zcbp = (xcb*yp-ycb*xp) * rp2;
342
343 dtxiaxia = terma*(xab*xcb-dot) + ddtdxia*(xcbp-xrab);
344 dtxiayia = terma*(zp+yab*xcb) + ddtdxia*(ycbp-yrab);
345 dtxiazia = terma*(zab*xcb-yp) + ddtdxia*(zcbp-zrab);
346 dtyiayia = terma*(yab*ycb-dot) + ddtdyia*(ycbp-yrab);
347 dtyiazia = terma*(xp+zab*ycb) + ddtdyia*(zcbp-zrab);
348 dtziazia = terma*(zab*zcb-dot) + ddtdzia*(zcbp-zrab);
349 dtxicxic = termc*(dot-xab*xcb) - ddtdxic*(xabp+xrcb);
350 dtxicyic = termc*(zp-ycb*xab) - ddtdxic*(yabp+yrcb);
351 dtxiczic = -termc*(yp+zcb*xab) - ddtdxic*(zabp+zrcb);
352 dtyicyic = termc*(dot-yab*ycb) - ddtdyic*(yabp+yrcb);
353 dtyiczic = termc*(xp-zcb*yab) - ddtdyic*(zabp+zrcb);
354 dtziczic = termc*(dot-zab*zcb) - ddtdzic*(zabp+zrcb);
355 dtxiaxic = terma*(yab*yab+zab*zab) - ddtdxia*xabp;
356 dtxiayic = -terma*xab*yab - ddtdxia*yabp;
357 dtxiazic = -terma*xab*zab - ddtdxia*zabp;
358 dtyiaxic = -terma*xab*yab - ddtdyia*xabp;
359 dtyiayic = terma*(xab*xab+zab*zab) - ddtdyia*yabp;
360 dtyiazic = -terma*yab*zab - ddtdyia*zabp;
361 dtziaxic = -terma*xab*zab - ddtdzia*xabp;
362 dtziayic = -terma*yab*zab - ddtdzia*yabp;
363 dtziazic = terma*(xab*xab+yab*yab) - ddtdzia*zabp;
364
365 dtxibxia = -dtxiaxia - dtxiaxic;
366 dtxibyia = -dtxiayia - dtyiaxic;
367 dtxibzia = -dtxiazia - dtziaxic;
368 dtyibxia = -dtxiayia - dtxiayic;
369 dtyibyia = -dtyiayia - dtyiayic;
370 dtyibzia = -dtyiazia - dtziayic;
371 dtzibxia = -dtxiazia - dtxiazic;
372 dtzibyia = -dtyiazia - dtyiazic;
373 dtzibzia = -dtziazia - dtziazic;
374 dtxibxic = -dtxicxic - dtxiaxic;
375 dtxibyic = -dtxicyic - dtxiayic;
376 dtxibzic = -dtxiczic - dtxiazic;
377 dtyibxic = -dtxicyic - dtyiaxic;
378 dtyibyic = -dtyicyic - dtyiayic;
379 dtyibzic = -dtyiczic - dtyiazic;
380 dtzibxic = -dtxiczic - dtziaxic;
381 dtzibyic = -dtyiczic - dtziayic;
382 dtzibzic = -dtziczic - dtziazic;
383 dtxibxib = -dtxibxia - dtxibxic;
384 dtxibyib = -dtxibyia - dtxibyic;
385 dtxibzib = -dtxibzia - dtxibzic;
386 dtyibyib = -dtyibyia - dtyibyic;
387 dtyibzib = -dtyibzia - dtyibzic;
388 dtzibzib = -dtzibzia - dtzibzic;
389
390 j = strbnd.isb[i][1];
391 k = strbnd.isb[i][2];
392 dr = 0.0;
393 terma = 0.0;
394 termc = 0.0;
395 if (j > -1)
396 {
397 terma = units.stbnunit* strbnd.ksb1[i] ;
398 dr = terma * (rab-bonds_ff.bl[j]);
399 terma = terma / rab;
400 }
401 if (k > -1)
402 {
403 termc = units.stbnunit* strbnd.ksb2[i];
404 dr = dr + termc*(rcb-bonds_ff.bl[k]);
405 termc = termc / rcb;
406 }
407 ddrdxia = terma * xab;
408 ddrdyia = terma * yab;
409 ddrdzia = terma * zab;
410 ddrdxic = termc * xcb;
411 ddrdyic = termc * ycb;
412 ddrdzic = termc * zcb;
413 ddrdxib = -ddrdxia - ddrdxic;
414 ddrdyib = -ddrdyia - ddrdyic;
415 ddrdzib = -ddrdzia - ddrdzic;
416
417 xab = xab / rab;
418 yab = yab / rab;
419 zab = zab / rab;
420 xcb = xcb / rcb;
421 ycb = ycb / rcb;
422 zcb = zcb / rcb;
423
424 drxiaxia = terma * (1.0-xab*xab);
425 drxiayia = -terma * xab*yab;
426 drxiazia = -terma * xab*zab;
427 dryiayia = terma * (1.0-yab*yab);
428 dryiazia = -terma * yab*zab;
429 drziazia = terma * (1.0-zab*zab);
430 drxicxic = termc * (1.0-xcb*xcb);
431 drxicyic = -termc * xcb*ycb;
432 drxiczic = -termc * xcb*zcb;
433 dryicyic = termc * (1.0-ycb*ycb);
434 dryiczic = -termc * ycb*zcb;
435 drziczic = termc * (1.0-zcb*zcb);
436 drxibxib = drxiaxia + drxicxic;
437 drxibyib = drxiayia + drxicyic;
438 drxibzib = drxiazia + drxiczic;
439 dryibyib = dryiayia + dryicyic;
440 dryibzib = dryiazia + dryiczic;
441 drzibzib = drziazia + drziczic;
442
443 if (ia == iatom)
444 {
445 hess.hessx[ia][0] += dt*drxiaxia + dr*dtxiaxia + 2.0*ddtdxia*ddrdxia;
446 hess.hessx[ia][1] += dt*drxiayia + dr*dtxiayia + ddtdxia*ddrdyia + ddtdyia*ddrdxia;
447 hess.hessx[ia][2] += dt*drxiazia + dr*dtxiazia + ddtdxia*ddrdzia + ddtdzia*ddrdxia;
448 hess.hessy[ia][0] += dt*drxiayia + dr*dtxiayia + ddtdyia*ddrdxia + ddtdxia*ddrdyia;
449 hess.hessy[ia][1] += dt*dryiayia + dr*dtyiayia + 2.0*ddtdyia*ddrdyia;
450 hess.hessy[ia][2] += dt*dryiazia + dr*dtyiazia + ddtdyia*ddrdzia + ddtdzia*ddrdyia;
451 hess.hessz[ia][0] += dt*drxiazia + dr*dtxiazia + ddtdzia*ddrdxia + ddtdxia*ddrdzia;
452 hess.hessz[ia][1] += dt*dryiazia + dr*dtyiazia + ddtdzia*ddrdyia + ddtdyia*ddrdzia;
453 hess.hessz[ia][2] += dt*drziazia + dr*dtziazia + 2.0*ddtdzia*ddrdzia;
454 hess.hessx[ib][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxia*ddrdxib + ddtdxib*ddrdxia;
455 hess.hessx[ib][1] += -dt*drxiayia + dr*dtxibyia + ddtdxia*ddrdyib + ddtdyib*ddrdxia;
456 hess.hessx[ib][2] += -dt*drxiazia + dr*dtxibzia + ddtdxia*ddrdzib + ddtdzib*ddrdxia;
457 hess.hessy[ib][0] += -dt*drxiayia + dr*dtyibxia + ddtdyia*ddrdxib + ddtdxib*ddrdyia;
458 hess.hessy[ib][1] += -dt*dryiayia + dr*dtyibyia + ddtdyia*ddrdyib + ddtdyib*ddrdyia;
459 hess.hessy[ib][2] += -dt*dryiazia + dr*dtyibzia + ddtdyia*ddrdzib + ddtdzib*ddrdyia;
460 hess.hessz[ib][0] += -dt*drxiazia + dr*dtzibxia + ddtdzia*ddrdxib + ddtdxib*ddrdzia;
461 hess.hessz[ib][1] += -dt*dryiazia + dr*dtzibyia + ddtdzia*ddrdyib + ddtdyib*ddrdzia;
462 hess.hessz[ib][2] += -dt*drziazia + dr*dtzibzia + ddtdzia*ddrdzib + ddtdzib*ddrdzia;
463 hess.hessx[ic][0] += dr*dtxiaxic + ddtdxia*ddrdxic + ddtdxic*ddrdxia;
464 hess.hessx[ic][1] += dr*dtxiayic + ddtdxia*ddrdyic + ddtdyic*ddrdxia;
465 hess.hessx[ic][2] += dr*dtxiazic + ddtdxia*ddrdzic + ddtdzic*ddrdxia;
466 hess.hessy[ic][0] += dr*dtyiaxic + ddtdyia*ddrdxic + ddtdxic*ddrdyia;
467 hess.hessy[ic][1] += dr*dtyiayic + ddtdyia*ddrdyic + ddtdyic*ddrdyia;
468 hess.hessy[ic][2] += dr*dtyiazic + ddtdyia*ddrdzic + ddtdzic*ddrdyia;
469 hess.hessz[ic][0] += dr*dtziaxic + ddtdzia*ddrdxic + ddtdxic*ddrdzia;
470 hess.hessz[ic][1] += dr*dtziayic + ddtdzia*ddrdyic + ddtdyic*ddrdzia;
471 hess.hessz[ic][2] += dr*dtziazic + ddtdzia*ddrdzic + ddtdzic*ddrdzia;
472 } else if (ib == iatom)
473 {
474 hess.hessx[ib][0] += dt*drxibxib + dr*dtxibxib + 2.0*ddtdxib*ddrdxib;
475 hess.hessx[ib][1] += dt*drxibyib + dr*dtxibyib + ddtdxib*ddrdyib + ddtdyib*ddrdxib;
476 hess.hessx[ib][2] += dt*drxibzib + dr*dtxibzib + ddtdxib*ddrdzib + ddtdzib*ddrdxib;
477 hess.hessy[ib][0] += dt*drxibyib + dr*dtxibyib + ddtdyib*ddrdxib + ddtdxib*ddrdyib;
478 hess.hessy[ib][1] += dt*dryibyib + dr*dtyibyib + 2.0*ddtdyib*ddrdyib;
479 hess.hessy[ib][2] += dt*dryibzib + dr*dtyibzib + ddtdyib*ddrdzib + ddtdzib*ddrdyib;
480 hess.hessz[ib][0] += dt*drxibzib + dr*dtxibzib + ddtdzib*ddrdxib + ddtdxib*ddrdzib;
481 hess.hessz[ib][1] += dt*dryibzib + dr*dtyibzib + ddtdzib*ddrdyib + ddtdyib*ddrdzib;
482 hess.hessz[ib][2] += dt*drzibzib + dr*dtzibzib + 2.0*ddtdzib*ddrdzib;
483 hess.hessx[ia][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxib*ddrdxia + ddtdxia*ddrdxib;
484 hess.hessx[ia][1] += -dt*drxiayia + dr*dtxibyia + ddtdxib*ddrdyia + ddtdyia*ddrdxib;
485 hess.hessx[ia][2] += -dt*drxiazia + dr*dtxibzia + ddtdxib*ddrdzia + ddtdzia*ddrdxib;
486 hess.hessy[ia][0] += -dt*drxiayia + dr*dtyibxia + ddtdyib*ddrdxia + ddtdxia*ddrdyib;
487 hess.hessy[ia][1] += -dt*dryiayia + dr*dtyibyia + ddtdyib*ddrdyia + ddtdyia*ddrdyib;
488 hess.hessy[ia][2] += -dt*dryiazia + dr*dtyibzia + ddtdyib*ddrdzia + ddtdzia*ddrdyib;
489 hess.hessz[ia][0] += -dt*drxiazia + dr*dtzibxia + ddtdzib*ddrdxia + ddtdxia*ddrdzib;
490 hess.hessz[ia][1] += -dt*dryiazia + dr*dtzibyia + ddtdzib*ddrdyia + ddtdyia*ddrdzib;
491 hess.hessz[ia][2] += -dt*drziazia + dr*dtzibzia + ddtdzib*ddrdzia + ddtdzia*ddrdzib;
492 hess.hessx[ic][0] += -dt*drxicxic + dr*dtxibxic + ddtdxib*ddrdxic + ddtdxic*ddrdxib;
493 hess.hessx[ic][1] += -dt*drxicyic + dr*dtxibyic + ddtdxib*ddrdyic + ddtdyic*ddrdxib;
494 hess.hessx[ic][2] += -dt*drxiczic + dr*dtxibzic + ddtdxib*ddrdzic + ddtdzic*ddrdxib;
495 hess.hessy[ic][0] += -dt*drxicyic + dr*dtyibxic + ddtdyib*ddrdxic + ddtdxic*ddrdyib;
496 hess.hessy[ic][1] += -dt*dryicyic + dr*dtyibyic + ddtdyib*ddrdyic + ddtdyic*ddrdyib;
497 hess.hessy[ic][2] += -dt*dryiczic + dr*dtyibzic + ddtdyib*ddrdzic + ddtdzic*ddrdyib;
498 hess.hessz[ic][0] += -dt*drxiczic + dr*dtzibxic + ddtdzib*ddrdxic + ddtdxic*ddrdzib;
499 hess.hessz[ic][1] += -dt*dryiczic + dr*dtzibyic + ddtdzib*ddrdyic + ddtdyic*ddrdzib;
500 hess.hessz[ic][2] += -dt*drziczic + dr*dtzibzic + ddtdzib*ddrdzic + ddtdzic*ddrdzib;
501 }else if (ic == iatom)
502 {
503 hess.hessx[ic][0] += dt*drxicxic + dr*dtxicxic + 2.0*ddtdxic*ddrdxic;
504 hess.hessx[ic][1] += dt*drxicyic + dr*dtxicyic + ddtdxic*ddrdyic + ddtdyic*ddrdxic;
505 hess.hessx[ic][2] += dt*drxiczic + dr*dtxiczic + ddtdxic*ddrdzic + ddtdzic*ddrdxic;
506 hess.hessy[ic][0] += dt*drxicyic + dr*dtxicyic + ddtdyic*ddrdxic + ddtdxic*ddrdyic;
507 hess.hessy[ic][1] += dt*dryicyic + dr*dtyicyic + 2.0*ddtdyic*ddrdyic;
508 hess.hessy[ic][2] += dt*dryiczic + dr*dtyiczic + ddtdyic*ddrdzic + ddtdzic*ddrdyic;
509 hess.hessz[ic][0] += dt*drxiczic + dr*dtxiczic + ddtdzic*ddrdxic + ddtdxic*ddrdzic;
510 hess.hessz[ic][1] += dt*dryiczic + dr*dtyiczic + ddtdzic*ddrdyic + ddtdyic*ddrdzic;
511 hess.hessz[ic][2] += dt*drziczic + dr*dtziczic + 2.0*ddtdzic*ddrdzic;
512 hess.hessx[ib][0] += -dt*drxicxic + dr*dtxibxic + ddtdxic*ddrdxib + ddtdxib*ddrdxic;
513 hess.hessx[ib][1] += -dt*drxicyic + dr*dtxibyic + ddtdxic*ddrdyib + ddtdyib*ddrdxic;
514 hess.hessx[ib][2] += -dt*drxiczic + dr*dtxibzic + ddtdxic*ddrdzib + ddtdzib*ddrdxic;
515 hess.hessy[ib][0] += -dt*drxicyic + dr*dtyibxic + ddtdyic*ddrdxib + ddtdxib*ddrdyic;
516 hess.hessy[ib][1] += -dt*dryicyic + dr*dtyibyic + ddtdyic*ddrdyib + ddtdyib*ddrdyic;
517 hess.hessy[ib][2] += -dt*dryiczic + dr*dtyibzic + ddtdyic*ddrdzib + ddtdzib*ddrdyic;
518 hess.hessz[ib][0] += -dt*drxiczic + dr*dtzibxic + ddtdzic*ddrdxib + ddtdxib*ddrdzic;
519 hess.hessz[ib][1] += -dt*dryiczic + dr*dtzibyic + ddtdzic*ddrdyib + ddtdyib*ddrdzic;
520 hess.hessz[ib][2] += -dt*drziczic + dr*dtzibzic + ddtdzic*ddrdzib + ddtdzib*ddrdzic;
521 hess.hessx[ia][0] += dr*dtxiaxic + ddtdxic*ddrdxia + ddtdxia*ddrdxic;
522 hess.hessx[ia][1] += dr*dtyiaxic + ddtdxic*ddrdyia + ddtdyia*ddrdxic;
523 hess.hessx[ia][2] += dr*dtziaxic + ddtdxic*ddrdzia + ddtdzia*ddrdxic;
524 hess.hessy[ia][0] += dr*dtxiayic + ddtdyic*ddrdxia + ddtdxia*ddrdyic;
525 hess.hessy[ia][1] += dr*dtyiayic + ddtdyic*ddrdyia + ddtdyia*ddrdyic;
526 hess.hessy[ia][2] += dr*dtziayic + ddtdyic*ddrdzia + ddtdzia*ddrdyic;
527 hess.hessz[ia][0] += dr*dtxiazic + ddtdzic*ddrdxia + ddtdxia*ddrdzic;
528 hess.hessz[ia][1] += dr*dtyiazic + ddtdzic*ddrdyia + ddtdyia*ddrdzic;
529 hess.hessz[ia][2] += dr*dtziazic + ddtdzic*ddrdzia + ddtdzia*ddrdzic;
530 }
531 }
532 }
533 }
534 }
535