| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 240 |
|
mixer.eps0 = sqrt(e1 * e2); |
| 241 |
|
|
| 242 |
|
RealType er = sqrt(er1 * er2); |
| 243 |
< |
RealType ermu = pow(er,(1.0 / mu_)); |
| 243 |
> |
RealType ermu = pow(er, (1.0 / mu_)); |
| 244 |
|
RealType xp = (1.0 - ermu) / (1.0 + ermu); |
| 245 |
|
RealType ap2 = 1.0 / (1.0 + ermu); |
| 246 |
|
|
| 247 |
|
mixer.xp2 = xp * xp; |
| 248 |
|
mixer.xpap2 = xp * ap2; |
| 249 |
|
mixer.xpapi2 = xp / ap2; |
| 250 |
+ |
|
| 251 |
+ |
cerr << "mixer" << er1 << " " << er2 << " " << mu_ << " " << ermu << " " << xp <<" " << ap2 << "\n"; |
| 252 |
|
|
| 253 |
|
// only add this pairing if at least one of the atoms is a Gay-Berne atom |
| 254 |
|
|
| 309 |
|
else |
| 310 |
|
g = dot(ul1, ul2); |
| 311 |
|
|
| 312 |
+ |
cerr << "in GB, d = " << *(idat.d) << "\n"; |
| 313 |
+ |
cerr << "abg = " << a << " " << b << " " << g <<"\n"; |
| 314 |
+ |
|
| 315 |
|
RealType au = a / *(idat.rij); |
| 316 |
|
RealType bu = b / *(idat.rij); |
| 317 |
|
|
| 321 |
|
|
| 322 |
|
RealType H = (xa2 * au2 + xai2 * bu2 - 2.0*x2*au*bu*g) / (1.0 - x2*g2); |
| 323 |
|
RealType Hp = (xpap2*au2 + xpapi2*bu2 - 2.0*xp2*au*bu*g) / (1.0 - xp2*g2); |
| 324 |
+ |
cerr << "xa2, xai2 " << xa2 << " " << xai2 << "\n"; |
| 325 |
+ |
cerr << "xpap2, xpapi2 " << xpap2 << " " << xpapi2 << "\n"; |
| 326 |
+ |
cerr << "H Hp = " << H << " " << Hp << "\n"; |
| 327 |
|
|
| 328 |
|
RealType sigma = sigma0 / sqrt(1.0 - H); |
| 329 |
|
RealType e1 = 1.0 / sqrt(1.0 - x2*g2); |
| 330 |
|
RealType e2 = 1.0 - Hp; |
| 331 |
|
RealType eps = eps0 * pow(e1,nu_) * pow(e2,mu_); |
| 332 |
+ |
cerr << "eps = " << eps0 << " " << e1 << " " << nu_ << " " << e2 << " " << mu_ << "\n"; |
| 333 |
|
RealType BigR = dw*sigma0 / (*(idat.rij) - sigma + dw*sigma0); |
| 334 |
|
|
| 335 |
|
RealType R3 = BigR*BigR*BigR; |
| 340 |
|
|
| 341 |
|
RealType U = *(idat.vdwMult) * 4.0 * eps * (R12 - R6); |
| 342 |
|
|
| 343 |
+ |
cerr << "R12, R6, eps = " << R12 << " " << R6 << " " << eps << " " << *(idat.vdwMult) << "\n"; |
| 344 |
+ |
|
| 345 |
|
RealType s3 = sigma*sigma*sigma; |
| 346 |
|
RealType s03 = sigma0*sigma0*sigma0; |
| 347 |
|
|
| 364 |
|
+ 8.0 * eps * mu_ * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / |
| 365 |
|
(1.0 - xp2 * g2) / e2 + 8.0 * eps * s3 * (3.0 * R7 - 6.0 * R13) * |
| 366 |
|
(x2 * au * bu - H * x2 * g) / (1.0 - x2 * g2) / (dw * s03); |
| 355 |
– |
|
| 367 |
|
|
| 368 |
+ |
cerr << pref1 << " " << pref2 << " " << dUdr <<" " << dUda << " " << dUdb << dUdg << "\n"; |
| 369 |
+ |
|
| 370 |
|
Vector3d rhat = *(idat.d) / *(idat.rij); |
| 371 |
|
Vector3d rxu1 = cross(*(idat.d), ul1); |
| 372 |
|
Vector3d rxu2 = cross(*(idat.d), ul2); |
| 373 |
|
Vector3d uxu = cross(ul1, ul2); |
| 374 |
+ |
|
| 375 |
+ |
cerr << "U = " << U << "\n"; |
| 376 |
+ |
cerr << "f1 = " << dUdr * rhat + dUda * ul1 + dUdb * ul2 << "\n"; |
| 377 |
+ |
cerr << "t1 = " << dUda * rxu1 - dUdg * uxu << "\n"; |
| 378 |
+ |
cerr << "t2 = " << dUdb * rxu2 - dUdg * uxu << "\n"; |
| 379 |
+ |
|
| 380 |
|
|
| 381 |
< |
idat.pot[VANDERWAALS_FAMILY] += U * *(idat.sw); |
| 381 |
> |
(*(idat.pot))[VANDERWAALS_FAMILY] += U * *(idat.sw); |
| 382 |
|
*(idat.f1) += dUdr * rhat + dUda * ul1 + dUdb * ul2; |
| 383 |
|
*(idat.t1) += dUda * rxu1 - dUdg * uxu; |
| 384 |
|
*(idat.t2) += dUdb * rxu2 - dUdg * uxu; |
