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root/freemol/branches/sync4pymol12/src/mengine/src/estrbnd.c
Revision: 99
Committed: Mon Jan 19 04:31:29 2009 UTC (10 years, 6 months ago) by wdelano
File size: 23881 byte(s)
Log Message:
synchronized with trunk, less openmp lib/include
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_minim_values {
18 int iprint, ndc, nconst;
19 float dielc;
20 } minim_values;
21
22 void estrbnd()
23 {
24 int i,ij,j,k,ia,ib,ic;
25 double e,dr,dt,angle,dot,cosine,dr1;
26 double xia,yia,zia,xib,yib,zib;
27 double xic,yic,zic;
28 double rab,xab,yab,zab;
29 double rcb,xcb,ycb,zcb;
30
31 energies.estrbnd = 0;
32 if (minim_values.iprint && strbnd.nstrbnd > 0)
33 {
34 fprintf(pcmlogfile,"\nStretch-Bend Terms\n");
35 fprintf(pcmlogfile," At1 At2 At3 Angle Anat StbnCst1 StbnCst2 Estb\n");
36 }
37
38 for (i=0; i < strbnd.nstrbnd; i++)
39 {
40 ij = strbnd.isb[i][0];
41 ia = angles.i13[ij][0];
42 ib = angles.i13[ij][1];
43 ic = angles.i13[ij][2];
44 if (atom[ia].use || atom[ib].use || atom[ic].use)
45 {
46 xia = atom[ia].x;
47 yia = atom[ia].y;
48 zia = atom[ia].z;
49 xib = atom[ib].x;
50 yib = atom[ib].y;
51 zib = atom[ib].z;
52 xic = atom[ic].x;
53 yic = atom[ic].y;
54 zic = atom[ic].z;
55
56 xab = xia - xib;
57 yab = yia - yib;
58 zab = zia - zib;
59 rab = sqrt(xab*xab + yab*yab + zab*zab);
60 xcb = xic - xib;
61 ycb = yic - yib;
62 zcb = zic - zib;
63 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
64 if (rab*rcb != 0.0)
65 {
66 dot = xab*xcb + yab*ycb + zab*zcb;
67 cosine = dot / (rab*rcb);
68 if (cosine < -1.0)
69 cosine = -1.0;
70 if (cosine > 1.0)
71 cosine = 1.0;
72 angle = radian * acos(cosine);
73 dt = angle - angles.anat[ij];
74 j = strbnd.isb[i][1];
75 k = strbnd.isb[i][2];
76 dr = 0.0;
77 dr1 = 0.0;
78 if (j > -1) dr = (rab - bonds_ff.bl[j])*strbnd.ksb1[i];
79 if (k > -1) dr1 = (rcb - bonds_ff.bl[k])*strbnd.ksb2[i];
80 e = units.stbnunit*dt*(dr+dr1);
81 energies.estrbnd += e;
82 atom[ia].energy += e;
83 atom[ib].energy += e;
84 atom[ic].energy += e;
85
86 if (minim_values.iprint)
87 fprintf(pcmlogfile,"StrBnd: %2s(%-3d)-%2s(%-3d)-%2s(%-3d) : %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
88 atom[ia].name, ia,atom[ib].name, ib,atom[ic].name, ic,angle,angles.anat[ij],
89 strbnd.ksb1[i],strbnd.ksb2[i], e);
90 }
91 }
92 }
93 }
94
95 void estrbnd1()
96 {
97 int i,ij,j,k,ia,ib,ic;
98 double e,dr,dr1,dt,angle,dot,cosine;
99 double xia,yia,zia,xib,yib,zib;
100 double xic,yic,zic;
101 double rab,xab,yab,zab;
102 double rcb,xcb,ycb,zcb;
103 double xp,yp,zp,rp;
104 double dedxia,dedyia,dedzia;
105 double dedxib,dedyib,dedzib;
106 double dedxic,dedyic,dedzic;
107 double term,terma,termc, rab2, rcb2;
108 double ksb1, ksb2;
109 double dtemp;
110
111 energies.estrbnd = 0;
112 for (i=0; i <= natom; i++)
113 {
114 deriv.destb[i][0] = 0.0;
115 deriv.destb[i][1] = 0.0;
116 deriv.destb[i][2] = 0.0;
117 }
118
119 for (i=0; i < strbnd.nstrbnd; i++)
120 {
121 ij = strbnd.isb[i][0];
122 ia = angles.i13[ij][0];
123 ib = angles.i13[ij][1];
124 ic = angles.i13[ij][2];
125 if (atom[ia].use || atom[ib].use || atom[ic].use)
126 {
127 xia = atom[ia].x;
128 yia = atom[ia].y;
129 zia = atom[ia].z;
130 xib = atom[ib].x;
131 yib = atom[ib].y;
132 zib = atom[ib].z;
133 xic = atom[ic].x;
134 yic = atom[ic].y;
135 zic = atom[ic].z;
136
137 xab = xia - xib;
138 yab = yia - yib;
139 zab = zia - zib;
140 rab2 = xab*xab + yab*yab + zab*zab;
141 rab = sqrt(xab*xab + yab*yab + zab*zab);
142 xcb = xic - xib;
143 ycb = yic - yib;
144 zcb = zic - zib;
145 rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
146 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
147 xp = ycb*zab - zcb*yab;
148 yp = zcb*xab - xcb*zab;
149 zp = xcb*yab - ycb*xab;
150 rp = sqrt(xp*xp + yp*yp + zp*zp);
151 if (rp != 0.0)
152 {
153 dot = xab*xcb + yab*ycb + zab*zcb;
154 cosine = dot / (rab*rcb);
155 if (cosine < -1.0)
156 cosine = -1.0;
157 if (cosine > 1.0)
158 cosine = 1.0;
159 angle = radian * acos(cosine);
160 dt = angle - angles.anat[ij];
161
162 dtemp = dot*dot/(rab2*rcb2);
163 if (fabs(dtemp) >= 1.0)
164 dtemp = 0.9999*dtemp/fabs(dtemp);
165 termc = sqrt(1.00 - dtemp);
166 terma = rab*rcb;
167 j = strbnd.isb[i][1];
168 k = strbnd.isb[i][2];
169 term = -units.stbnunit*radian;
170 if (j < 0)
171 {
172 dr = 0.0;
173 ksb1 = 0.0;
174 } else
175 {
176 dr = strbnd.ksb1[i]*(rab - bonds_ff.bl[j]);
177 ksb1 = strbnd.ksb1[i];
178 }
179 if (k < 0)
180 {
181 dr1 = 0.0;
182 ksb2 = 0.0;
183 } else
184 {
185 dr1 = strbnd.ksb2[i]*(rcb - bonds_ff.bl[k]);
186 ksb2 = strbnd.ksb2[i];
187 }
188 e = units.stbnunit*dt*(dr+dr1);
189 dedxia = (term *(xcb/terma - (xab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*xab)/rab;
190 dedyia = (term *(ycb/terma - (yab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*yab)/rab;
191 dedzia = (term *(zcb/terma - (zab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*zab)/rab;
192
193 dedxic = (term *(xab/terma - (xcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*xcb)/rcb;
194 dedyic = (term *(yab/terma - (ycb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*ycb)/rcb;
195 dedzic = (term *(zab/terma - (zcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*zcb)/rcb;
196
197 dedxib = ( (term /(rab*rcb))*( (xcb*dot)/rcb2 + (xab*dot)/rab2 + (2.0*xib-xia-xic))*(dr+dr1))/termc +
198 units.stbnunit*dt*( -(ksb1*xab)/rab - ksb2*xcb/rcb);
199 dedyib = ( (term /(rab*rcb))*( (ycb*dot)/rcb2 + (yab*dot)/rab2 + (2.0*yib-yia-yic))*(dr+dr1))/termc +
200 units.stbnunit*dt*( -(ksb1*yab)/rab - ksb2*ycb/rcb);
201 dedzib = ( (term /(rab*rcb))*( (zcb*dot)/rcb2 + (zab*dot)/rab2 + (2.0*zib-zia-zic))*(dr+dr1))/termc +
202 units.stbnunit*dt*( -(ksb1*zab)/rab - ksb2*zcb/rcb);
203
204 energies.estrbnd += e;
205 deriv.destb[ia][0] += dedxia;
206 deriv.destb[ia][1] += dedyia;
207 deriv.destb[ia][2] += dedzia;
208
209 deriv.destb[ib][0] += dedxib;
210 deriv.destb[ib][1] += dedyib;
211 deriv.destb[ib][2] += dedzib;
212
213 deriv.destb[ic][0] += dedxic;
214 deriv.destb[ic][1] += dedyic;
215 deriv.destb[ic][2] += dedzic;
216
217 }
218 }
219 }
220 }
221
222 void estrbnd2(int iatom)
223 {
224 int i,j,k,ij;
225 int ia,ib,ic;
226 double dt,dr,angle,dot,cosine;
227 double xia,yia,zia;
228 double xib,yib,zib;
229 double xic,yic,zic;
230 double xab,yab,zab,rab;
231 double xcb,ycb,zcb,rcb;
232 double xp,yp,zp,rp,rp2;
233 double terma,termc;
234 double xrab,yrab,zrab,rab2;
235 double xrcb,yrcb,zrcb,rcb2;
236 double xabp,yabp,zabp;
237 double xcbp,ycbp,zcbp;
238 double ddtdxia,ddtdyia,ddtdzia;
239 double ddtdxib,ddtdyib,ddtdzib;
240 double ddtdxic,ddtdyic,ddtdzic;
241 double ddrdxia,ddrdyia,ddrdzia;
242 double ddrdxib,ddrdyib,ddrdzib;
243 double ddrdxic,ddrdyic,ddrdzic;
244 double dtxiaxia,dtxiayia,dtxiazia;
245 double dtxibxib,dtxibyib,dtxibzib;
246 double dtxicxic,dtxicyic,dtxiczic;
247 double dtyiayia,dtyiazia,dtziazia;
248 double dtyibyib,dtyibzib,dtzibzib;
249 double dtyicyic,dtyiczic,dtziczic;
250 double dtxibxia,dtxibyia,dtxibzia;
251 double dtyibxia,dtyibyia,dtyibzia;
252 double dtzibxia,dtzibyia,dtzibzia;
253 double dtxibxic,dtxibyic,dtxibzic;
254 double dtyibxic,dtyibyic,dtyibzic;
255 double dtzibxic,dtzibyic,dtzibzic;
256 double dtxiaxic,dtxiayic,dtxiazic;
257 double dtyiaxic,dtyiayic,dtyiazic;
258 double dtziaxic,dtziayic,dtziazic;
259 double drxiaxia,drxiayia,drxiazia;
260 double drxibxib,drxibyib,drxibzib;
261 double drxicxic,drxicyic,drxiczic;
262 double dryiayia,dryiazia,drziazia;
263 double dryibyib,dryibzib,drzibzib;
264 double dryicyic,dryiczic,drziczic;
265
266 for (i=0; i < strbnd.nstrbnd; i++)
267 {
268 ij = strbnd.isb[i][0];
269 ia = angles.i13[ij][0];
270 ib = angles.i13[ij][1];
271 ic = angles.i13[ij][2];
272 if (iatom == ia || iatom == ib || iatom == ic)
273 {
274 xia = atom[ia].x;
275 yia = atom[ia].y;
276 zia = atom[ia].z;
277 xib = atom[ib].x;
278 yib = atom[ib].y;
279 zib = atom[ib].z;
280 xic = atom[ic].x;
281 yic = atom[ic].y;
282 zic = atom[ic].z;
283 xab = xia - xib;
284 yab = yia - yib;
285 zab = zia - zib;
286 rab = sqrt(xab*xab + yab*yab + zab*zab);
287 xcb = xic - xib;
288 ycb = yic - yib;
289 zcb = zic - zib;
290 rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
291 xp = ycb*zab - zcb*yab;
292 yp = zcb*xab - xcb*zab;
293 zp = xcb*yab - ycb*xab;
294 rp = sqrt(xp*xp + yp*yp + zp*zp);
295 if (rp != 0.0)
296 {
297 dot = xab*xcb + yab*ycb + zab*zcb;
298 cosine = dot / (rab*rcb);
299 if (cosine < -1.0)
300 cosine = -1.0;
301 if (cosine > 1.0)
302 cosine = 1.0;
303 angle = radian * acos(cosine);
304
305 dt = angle - angles.anat[ij];
306 terma = -radian / (rab*rab*rp);
307 termc = radian / (rcb*rcb*rp);
308 ddtdxia = terma * (yab*zp-zab*yp);
309 ddtdyia = terma * (zab*xp-xab*zp);
310 ddtdzia = terma * (xab*yp-yab*xp);
311 ddtdxic = termc * (ycb*zp-zcb*yp);
312 ddtdyic = termc * (zcb*xp-xcb*zp);
313 ddtdzic = termc * (xcb*yp-ycb*xp);
314 ddtdxib = -ddtdxia - ddtdxic;
315 ddtdyib = -ddtdyia - ddtdyic;
316 ddtdzib = -ddtdzia - ddtdzic;
317
318 rab2 = 2.0 / (rab*rab);
319 xrab = xab * rab2;
320 yrab = yab * rab2;
321 zrab = zab * rab2;
322 rcb2 = 2.0 / (rcb*rcb);
323 xrcb = xcb * rcb2;
324 yrcb = ycb * rcb2;
325 zrcb = zcb * rcb2;
326 rp2 = 1.0 / (rp*rp);
327 xabp = (yab*zp-zab*yp) * rp2;
328 yabp = (zab*xp-xab*zp) * rp2;
329 zabp = (xab*yp-yab*xp) * rp2;
330 xcbp = (ycb*zp-zcb*yp) * rp2;
331 ycbp = (zcb*xp-xcb*zp) * rp2;
332 zcbp = (xcb*yp-ycb*xp) * rp2;
333
334 dtxiaxia = terma*(xab*xcb-dot) + ddtdxia*(xcbp-xrab);
335 dtxiayia = terma*(zp+yab*xcb) + ddtdxia*(ycbp-yrab);
336 dtxiazia = terma*(zab*xcb-yp) + ddtdxia*(zcbp-zrab);
337 dtyiayia = terma*(yab*ycb-dot) + ddtdyia*(ycbp-yrab);
338 dtyiazia = terma*(xp+zab*ycb) + ddtdyia*(zcbp-zrab);
339 dtziazia = terma*(zab*zcb-dot) + ddtdzia*(zcbp-zrab);
340 dtxicxic = termc*(dot-xab*xcb) - ddtdxic*(xabp+xrcb);
341 dtxicyic = termc*(zp-ycb*xab) - ddtdxic*(yabp+yrcb);
342 dtxiczic = -termc*(yp+zcb*xab) - ddtdxic*(zabp+zrcb);
343 dtyicyic = termc*(dot-yab*ycb) - ddtdyic*(yabp+yrcb);
344 dtyiczic = termc*(xp-zcb*yab) - ddtdyic*(zabp+zrcb);
345 dtziczic = termc*(dot-zab*zcb) - ddtdzic*(zabp+zrcb);
346 dtxiaxic = terma*(yab*yab+zab*zab) - ddtdxia*xabp;
347 dtxiayic = -terma*xab*yab - ddtdxia*yabp;
348 dtxiazic = -terma*xab*zab - ddtdxia*zabp;
349 dtyiaxic = -terma*xab*yab - ddtdyia*xabp;
350 dtyiayic = terma*(xab*xab+zab*zab) - ddtdyia*yabp;
351 dtyiazic = -terma*yab*zab - ddtdyia*zabp;
352 dtziaxic = -terma*xab*zab - ddtdzia*xabp;
353 dtziayic = -terma*yab*zab - ddtdzia*yabp;
354 dtziazic = terma*(xab*xab+yab*yab) - ddtdzia*zabp;
355
356 dtxibxia = -dtxiaxia - dtxiaxic;
357 dtxibyia = -dtxiayia - dtyiaxic;
358 dtxibzia = -dtxiazia - dtziaxic;
359 dtyibxia = -dtxiayia - dtxiayic;
360 dtyibyia = -dtyiayia - dtyiayic;
361 dtyibzia = -dtyiazia - dtziayic;
362 dtzibxia = -dtxiazia - dtxiazic;
363 dtzibyia = -dtyiazia - dtyiazic;
364 dtzibzia = -dtziazia - dtziazic;
365 dtxibxic = -dtxicxic - dtxiaxic;
366 dtxibyic = -dtxicyic - dtxiayic;
367 dtxibzic = -dtxiczic - dtxiazic;
368 dtyibxic = -dtxicyic - dtyiaxic;
369 dtyibyic = -dtyicyic - dtyiayic;
370 dtyibzic = -dtyiczic - dtyiazic;
371 dtzibxic = -dtxiczic - dtziaxic;
372 dtzibyic = -dtyiczic - dtziayic;
373 dtzibzic = -dtziczic - dtziazic;
374 dtxibxib = -dtxibxia - dtxibxic;
375 dtxibyib = -dtxibyia - dtxibyic;
376 dtxibzib = -dtxibzia - dtxibzic;
377 dtyibyib = -dtyibyia - dtyibyic;
378 dtyibzib = -dtyibzia - dtyibzic;
379 dtzibzib = -dtzibzia - dtzibzic;
380
381 j = strbnd.isb[i][1];
382 k = strbnd.isb[i][2];
383 dr = 0.0;
384 terma = 0.0;
385 termc = 0.0;
386 if (j > -1)
387 {
388 terma = units.stbnunit* strbnd.ksb1[i] ;
389 dr = terma * (rab-bonds_ff.bl[j]);
390 terma = terma / rab;
391 }
392 if (k > -1)
393 {
394 termc = units.stbnunit* strbnd.ksb2[i];
395 dr = dr + termc*(rcb-bonds_ff.bl[k]);
396 termc = termc / rcb;
397 }
398 ddrdxia = terma * xab;
399 ddrdyia = terma * yab;
400 ddrdzia = terma * zab;
401 ddrdxic = termc * xcb;
402 ddrdyic = termc * ycb;
403 ddrdzic = termc * zcb;
404 ddrdxib = -ddrdxia - ddrdxic;
405 ddrdyib = -ddrdyia - ddrdyic;
406 ddrdzib = -ddrdzia - ddrdzic;
407
408 xab = xab / rab;
409 yab = yab / rab;
410 zab = zab / rab;
411 xcb = xcb / rcb;
412 ycb = ycb / rcb;
413 zcb = zcb / rcb;
414
415 drxiaxia = terma * (1.0-xab*xab);
416 drxiayia = -terma * xab*yab;
417 drxiazia = -terma * xab*zab;
418 dryiayia = terma * (1.0-yab*yab);
419 dryiazia = -terma * yab*zab;
420 drziazia = terma * (1.0-zab*zab);
421 drxicxic = termc * (1.0-xcb*xcb);
422 drxicyic = -termc * xcb*ycb;
423 drxiczic = -termc * xcb*zcb;
424 dryicyic = termc * (1.0-ycb*ycb);
425 dryiczic = -termc * ycb*zcb;
426 drziczic = termc * (1.0-zcb*zcb);
427 drxibxib = drxiaxia + drxicxic;
428 drxibyib = drxiayia + drxicyic;
429 drxibzib = drxiazia + drxiczic;
430 dryibyib = dryiayia + dryicyic;
431 dryibzib = dryiazia + dryiczic;
432 drzibzib = drziazia + drziczic;
433
434 if (ia == iatom)
435 {
436 hess.hessx[ia][0] += dt*drxiaxia + dr*dtxiaxia + 2.0*ddtdxia*ddrdxia;
437 hess.hessx[ia][1] += dt*drxiayia + dr*dtxiayia + ddtdxia*ddrdyia + ddtdyia*ddrdxia;
438 hess.hessx[ia][2] += dt*drxiazia + dr*dtxiazia + ddtdxia*ddrdzia + ddtdzia*ddrdxia;
439 hess.hessy[ia][0] += dt*drxiayia + dr*dtxiayia + ddtdyia*ddrdxia + ddtdxia*ddrdyia;
440 hess.hessy[ia][1] += dt*dryiayia + dr*dtyiayia + 2.0*ddtdyia*ddrdyia;
441 hess.hessy[ia][2] += dt*dryiazia + dr*dtyiazia + ddtdyia*ddrdzia + ddtdzia*ddrdyia;
442 hess.hessz[ia][0] += dt*drxiazia + dr*dtxiazia + ddtdzia*ddrdxia + ddtdxia*ddrdzia;
443 hess.hessz[ia][1] += dt*dryiazia + dr*dtyiazia + ddtdzia*ddrdyia + ddtdyia*ddrdzia;
444 hess.hessz[ia][2] += dt*drziazia + dr*dtziazia + 2.0*ddtdzia*ddrdzia;
445 hess.hessx[ib][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxia*ddrdxib + ddtdxib*ddrdxia;
446 hess.hessx[ib][1] += -dt*drxiayia + dr*dtxibyia + ddtdxia*ddrdyib + ddtdyib*ddrdxia;
447 hess.hessx[ib][2] += -dt*drxiazia + dr*dtxibzia + ddtdxia*ddrdzib + ddtdzib*ddrdxia;
448 hess.hessy[ib][0] += -dt*drxiayia + dr*dtyibxia + ddtdyia*ddrdxib + ddtdxib*ddrdyia;
449 hess.hessy[ib][1] += -dt*dryiayia + dr*dtyibyia + ddtdyia*ddrdyib + ddtdyib*ddrdyia;
450 hess.hessy[ib][2] += -dt*dryiazia + dr*dtyibzia + ddtdyia*ddrdzib + ddtdzib*ddrdyia;
451 hess.hessz[ib][0] += -dt*drxiazia + dr*dtzibxia + ddtdzia*ddrdxib + ddtdxib*ddrdzia;
452 hess.hessz[ib][1] += -dt*dryiazia + dr*dtzibyia + ddtdzia*ddrdyib + ddtdyib*ddrdzia;
453 hess.hessz[ib][2] += -dt*drziazia + dr*dtzibzia + ddtdzia*ddrdzib + ddtdzib*ddrdzia;
454 hess.hessx[ic][0] += dr*dtxiaxic + ddtdxia*ddrdxic + ddtdxic*ddrdxia;
455 hess.hessx[ic][1] += dr*dtxiayic + ddtdxia*ddrdyic + ddtdyic*ddrdxia;
456 hess.hessx[ic][2] += dr*dtxiazic + ddtdxia*ddrdzic + ddtdzic*ddrdxia;
457 hess.hessy[ic][0] += dr*dtyiaxic + ddtdyia*ddrdxic + ddtdxic*ddrdyia;
458 hess.hessy[ic][1] += dr*dtyiayic + ddtdyia*ddrdyic + ddtdyic*ddrdyia;
459 hess.hessy[ic][2] += dr*dtyiazic + ddtdyia*ddrdzic + ddtdzic*ddrdyia;
460 hess.hessz[ic][0] += dr*dtziaxic + ddtdzia*ddrdxic + ddtdxic*ddrdzia;
461 hess.hessz[ic][1] += dr*dtziayic + ddtdzia*ddrdyic + ddtdyic*ddrdzia;
462 hess.hessz[ic][2] += dr*dtziazic + ddtdzia*ddrdzic + ddtdzic*ddrdzia;
463 } else if (ib == iatom)
464 {
465 hess.hessx[ib][0] += dt*drxibxib + dr*dtxibxib + 2.0*ddtdxib*ddrdxib;
466 hess.hessx[ib][1] += dt*drxibyib + dr*dtxibyib + ddtdxib*ddrdyib + ddtdyib*ddrdxib;
467 hess.hessx[ib][2] += dt*drxibzib + dr*dtxibzib + ddtdxib*ddrdzib + ddtdzib*ddrdxib;
468 hess.hessy[ib][0] += dt*drxibyib + dr*dtxibyib + ddtdyib*ddrdxib + ddtdxib*ddrdyib;
469 hess.hessy[ib][1] += dt*dryibyib + dr*dtyibyib + 2.0*ddtdyib*ddrdyib;
470 hess.hessy[ib][2] += dt*dryibzib + dr*dtyibzib + ddtdyib*ddrdzib + ddtdzib*ddrdyib;
471 hess.hessz[ib][0] += dt*drxibzib + dr*dtxibzib + ddtdzib*ddrdxib + ddtdxib*ddrdzib;
472 hess.hessz[ib][1] += dt*dryibzib + dr*dtyibzib + ddtdzib*ddrdyib + ddtdyib*ddrdzib;
473 hess.hessz[ib][2] += dt*drzibzib + dr*dtzibzib + 2.0*ddtdzib*ddrdzib;
474 hess.hessx[ia][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxib*ddrdxia + ddtdxia*ddrdxib;
475 hess.hessx[ia][1] += -dt*drxiayia + dr*dtxibyia + ddtdxib*ddrdyia + ddtdyia*ddrdxib;
476 hess.hessx[ia][2] += -dt*drxiazia + dr*dtxibzia + ddtdxib*ddrdzia + ddtdzia*ddrdxib;
477 hess.hessy[ia][0] += -dt*drxiayia + dr*dtyibxia + ddtdyib*ddrdxia + ddtdxia*ddrdyib;
478 hess.hessy[ia][1] += -dt*dryiayia + dr*dtyibyia + ddtdyib*ddrdyia + ddtdyia*ddrdyib;
479 hess.hessy[ia][2] += -dt*dryiazia + dr*dtyibzia + ddtdyib*ddrdzia + ddtdzia*ddrdyib;
480 hess.hessz[ia][0] += -dt*drxiazia + dr*dtzibxia + ddtdzib*ddrdxia + ddtdxia*ddrdzib;
481 hess.hessz[ia][1] += -dt*dryiazia + dr*dtzibyia + ddtdzib*ddrdyia + ddtdyia*ddrdzib;
482 hess.hessz[ia][2] += -dt*drziazia + dr*dtzibzia + ddtdzib*ddrdzia + ddtdzia*ddrdzib;
483 hess.hessx[ic][0] += -dt*drxicxic + dr*dtxibxic + ddtdxib*ddrdxic + ddtdxic*ddrdxib;
484 hess.hessx[ic][1] += -dt*drxicyic + dr*dtxibyic + ddtdxib*ddrdyic + ddtdyic*ddrdxib;
485 hess.hessx[ic][2] += -dt*drxiczic + dr*dtxibzic + ddtdxib*ddrdzic + ddtdzic*ddrdxib;
486 hess.hessy[ic][0] += -dt*drxicyic + dr*dtyibxic + ddtdyib*ddrdxic + ddtdxic*ddrdyib;
487 hess.hessy[ic][1] += -dt*dryicyic + dr*dtyibyic + ddtdyib*ddrdyic + ddtdyic*ddrdyib;
488 hess.hessy[ic][2] += -dt*dryiczic + dr*dtyibzic + ddtdyib*ddrdzic + ddtdzic*ddrdyib;
489 hess.hessz[ic][0] += -dt*drxiczic + dr*dtzibxic + ddtdzib*ddrdxic + ddtdxic*ddrdzib;
490 hess.hessz[ic][1] += -dt*dryiczic + dr*dtzibyic + ddtdzib*ddrdyic + ddtdyic*ddrdzib;
491 hess.hessz[ic][2] += -dt*drziczic + dr*dtzibzic + ddtdzib*ddrdzic + ddtdzic*ddrdzib;
492 }else if (ic == iatom)
493 {
494 hess.hessx[ic][0] += dt*drxicxic + dr*dtxicxic + 2.0*ddtdxic*ddrdxic;
495 hess.hessx[ic][1] += dt*drxicyic + dr*dtxicyic + ddtdxic*ddrdyic + ddtdyic*ddrdxic;
496 hess.hessx[ic][2] += dt*drxiczic + dr*dtxiczic + ddtdxic*ddrdzic + ddtdzic*ddrdxic;
497 hess.hessy[ic][0] += dt*drxicyic + dr*dtxicyic + ddtdyic*ddrdxic + ddtdxic*ddrdyic;
498 hess.hessy[ic][1] += dt*dryicyic + dr*dtyicyic + 2.0*ddtdyic*ddrdyic;
499 hess.hessy[ic][2] += dt*dryiczic + dr*dtyiczic + ddtdyic*ddrdzic + ddtdzic*ddrdyic;
500 hess.hessz[ic][0] += dt*drxiczic + dr*dtxiczic + ddtdzic*ddrdxic + ddtdxic*ddrdzic;
501 hess.hessz[ic][1] += dt*dryiczic + dr*dtyiczic + ddtdzic*ddrdyic + ddtdyic*ddrdzic;
502 hess.hessz[ic][2] += dt*drziczic + dr*dtziczic + 2.0*ddtdzic*ddrdzic;
503 hess.hessx[ib][0] += -dt*drxicxic + dr*dtxibxic + ddtdxic*ddrdxib + ddtdxib*ddrdxic;
504 hess.hessx[ib][1] += -dt*drxicyic + dr*dtxibyic + ddtdxic*ddrdyib + ddtdyib*ddrdxic;
505 hess.hessx[ib][2] += -dt*drxiczic + dr*dtxibzic + ddtdxic*ddrdzib + ddtdzib*ddrdxic;
506 hess.hessy[ib][0] += -dt*drxicyic + dr*dtyibxic + ddtdyic*ddrdxib + ddtdxib*ddrdyic;
507 hess.hessy[ib][1] += -dt*dryicyic + dr*dtyibyic + ddtdyic*ddrdyib + ddtdyib*ddrdyic;
508 hess.hessy[ib][2] += -dt*dryiczic + dr*dtyibzic + ddtdyic*ddrdzib + ddtdzib*ddrdyic;
509 hess.hessz[ib][0] += -dt*drxiczic + dr*dtzibxic + ddtdzic*ddrdxib + ddtdxib*ddrdzic;
510 hess.hessz[ib][1] += -dt*dryiczic + dr*dtzibyic + ddtdzic*ddrdyib + ddtdyib*ddrdzic;
511 hess.hessz[ib][2] += -dt*drziczic + dr*dtzibzic + ddtdzic*ddrdzib + ddtdzib*ddrdzic;
512 hess.hessx[ia][0] += dr*dtxiaxic + ddtdxic*ddrdxia + ddtdxia*ddrdxic;
513 hess.hessx[ia][1] += dr*dtyiaxic + ddtdxic*ddrdyia + ddtdyia*ddrdxic;
514 hess.hessx[ia][2] += dr*dtziaxic + ddtdxic*ddrdzia + ddtdzia*ddrdxic;
515 hess.hessy[ia][0] += dr*dtxiayic + ddtdyic*ddrdxia + ddtdxia*ddrdyic;
516 hess.hessy[ia][1] += dr*dtyiayic + ddtdyic*ddrdyia + ddtdyia*ddrdyic;
517 hess.hessy[ia][2] += dr*dtziayic + ddtdyic*ddrdzia + ddtdzia*ddrdyic;
518 hess.hessz[ia][0] += dr*dtxiazic + ddtdzic*ddrdxia + ddtdxia*ddrdzic;
519 hess.hessz[ia][1] += dr*dtyiazic + ddtdzic*ddrdyia + ddtdyia*ddrdzic;
520 hess.hessz[ia][2] += dr*dtziazic + ddtdzic*ddrdzia + ddtdzia*ddrdzic;
521 }
522 }
523 }
524 }
525 }
526