| 25 |
|
{ |
| 26 |
|
int i, j; |
| 27 |
|
chi = 0.0; |
| 28 |
+ |
integralOfChidt = 0.0; |
| 29 |
|
|
| 30 |
|
for(i = 0; i < 3; i++) |
| 31 |
|
for (j = 0; j < 3; j++) |
| 73 |
|
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
| 74 |
|
|
| 75 |
|
vScale[i][j] = eta[i][j] + chi; |
| 76 |
< |
|
| 76 |
> |
|
| 77 |
|
} else { |
| 78 |
|
|
| 79 |
|
eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
| 190 |
|
if (i != j) |
| 191 |
|
if (fabs(scaleMat[i][j]) > offDiagMax) |
| 192 |
|
offDiagMax = fabs(scaleMat[i][j]); |
| 192 |
– |
|
| 193 |
|
} |
| 194 |
|
|
| 195 |
|
if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i]; |
| 378 |
|
|
| 379 |
|
return 1; |
| 380 |
|
} |
| 381 |
+ |
|
| 382 |
+ |
template<typename T> double NPTf<T>::getConservedQuantity(void){ |
| 383 |
+ |
|
| 384 |
+ |
double conservedQuantity; |
| 385 |
+ |
double tb2; |
| 386 |
+ |
double eta2[3][3]; |
| 387 |
+ |
double trEta; |
| 388 |
+ |
|
| 389 |
+ |
//HNVE |
| 390 |
+ |
conservedQuantity = tStats->getTotalE(); |
| 391 |
+ |
|
| 392 |
+ |
//HNVT |
| 393 |
+ |
conservedQuantity += (info->getNDF() * kB * targetTemp * |
| 394 |
+ |
(integralOfChidt + tauThermostat * tauThermostat * chi * chi /2)) / eConvert; |
| 395 |
+ |
|
| 396 |
+ |
//HNPT |
| 397 |
+ |
tb2 = tauBarostat *tauBarostat; |
| 398 |
+ |
|
| 399 |
+ |
trEta = info->matTrace3(eta); |
| 400 |
+ |
|
| 401 |
+ |
conservedQuantity += (targetPressure * tStats->getVolume() / p_convert + |
| 402 |
+ |
3*NkBT/2 * tb2 * trEta * trEta) / eConvert; |
| 403 |
+ |
|
| 404 |
+ |
return conservedQuantity; |
| 405 |
+ |
} |
