| 20 |
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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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|
| 23 |
< |
NPTf::NPTf ( SimInfo *theInfo, ForceFields* the_ff): |
| 24 |
< |
Integrator( theInfo, the_ff ) |
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> |
template<typename T> NPTf<T>::NPTf ( SimInfo *theInfo, ForceFields* the_ff): |
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> |
T( theInfo, the_ff ) |
| 25 |
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{ |
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int i, j; |
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chi = 0.0; |
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+ |
integralOfChidt = 0.0; |
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|
| 30 |
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for(i = 0; i < 3; i++) |
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for (j = 0; j < 3; j++) |
| 37 |
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have_target_pressure = 0; |
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} |
| 39 |
|
|
| 40 |
< |
void NPTf::moveA() { |
| 40 |
> |
template<typename T> void NPTf<T>::moveA() { |
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|
|
| 42 |
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int i, j, k; |
| 43 |
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DirectionalAtom* dAtom; |
| 73 |
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(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
| 74 |
|
|
| 75 |
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vScale[i][j] = eta[i][j] + chi; |
| 76 |
< |
|
| 76 |
> |
|
| 77 |
|
} else { |
| 78 |
|
|
| 79 |
|
eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
| 190 |
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if (i != j) |
| 191 |
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if (fabs(scaleMat[i][j]) > offDiagMax) |
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|
offDiagMax = fabs(scaleMat[i][j]); |
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– |
|
| 193 |
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} |
| 194 |
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|
| 195 |
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if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i]; |
| 228 |
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|
| 229 |
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} |
| 230 |
|
|
| 231 |
< |
void NPTf::moveB( void ){ |
| 231 |
> |
template<typename T> void NPTf<T>::moveB( void ){ |
| 232 |
|
|
| 233 |
|
int i, j; |
| 234 |
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DirectionalAtom* dAtom; |
| 310 |
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} |
| 311 |
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} |
| 312 |
|
|
| 313 |
< |
int NPTf::readyCheck() { |
| 313 |
> |
template<typename T> void NPTf<T>::resetIntegrator() { |
| 314 |
> |
int i,j; |
| 315 |
> |
|
| 316 |
> |
chi = 0.0; |
| 317 |
> |
|
| 318 |
> |
for(i = 0; i < 3; i++) |
| 319 |
> |
for (j = 0; j < 3; j++) |
| 320 |
> |
eta[i][j] = 0.0; |
| 321 |
> |
|
| 322 |
> |
} |
| 323 |
> |
|
| 324 |
> |
template<typename T> int NPTf<T>::readyCheck() { |
| 325 |
> |
|
| 326 |
> |
//check parent's readyCheck() first |
| 327 |
> |
if (T::readyCheck() == -1) |
| 328 |
> |
return -1; |
| 329 |
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|
| 330 |
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// First check to see if we have a target temperature. |
| 331 |
|
// Not having one is fatal. |
| 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 |
+ |
} |
