177 |
|
int i, j, k; |
178 |
|
DirectionalAtom* dAtom; |
179 |
|
double Tb[3], ji[3], sc[3]; |
180 |
< |
double vel[3], frc[3]; |
180 |
> |
double vel[3], frc[3], qVel[3]; |
181 |
|
double mass; |
182 |
|
|
183 |
|
// Set things up for the iteration: |
207 |
|
|
208 |
|
for (k=0; k < 4; k++) { |
209 |
|
|
210 |
+ |
atoms[0]->getVel(vel); |
211 |
+ |
|
212 |
+ |
// std::cerr << "vel atom0 = " |
213 |
+ |
// << vel[0] << ", " << vel[1] << ", " << vel[2] << "\n"; |
214 |
+ |
|
215 |
|
instaTemp = tStats->getTemperature(); |
216 |
+ |
|
217 |
+ |
std::cerr << "instaTemp MoveB = " << instaTemp << "\n"; |
218 |
+ |
|
219 |
|
instaPress = tStats->getPressure(); |
220 |
|
|
221 |
|
// evolve chi another half step using the temperature at t + dt/2 |
232 |
|
|
233 |
|
getVelScaleB( sc, i ); |
234 |
|
|
235 |
+ |
for(j=0;j<3;j++) |
236 |
+ |
qVel[j] = vel[j]; |
237 |
+ |
|
238 |
|
// velocity half step |
239 |
|
for (j=0; j < 3; j++) |
240 |
|
vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - sc[j]); |
241 |
|
|
242 |
+ |
// std::cerr << " vel of " << i << " => " |
243 |
+ |
// << vel[0] << ", " << vel[1] << ", " << vel[2] << "\n"; |
244 |
+ |
|
245 |
+ |
double delVel = 0.0; |
246 |
+ |
for(j=0;j<3;j++) |
247 |
+ |
delVel += pow( (qVel[j] - vel[j]), 2 ); |
248 |
+ |
|
249 |
+ |
delVel = sqrt(delVel); |
250 |
+ |
|
251 |
+ |
std::cerr << "delVel[" << i << "] = " << delVel << "\n"; |
252 |
+ |
|
253 |
|
atoms[i]->setVel( vel ); |
254 |
|
|
255 |
|
if( atoms[i]->isDirectional() ){ |
287 |
|
} |
288 |
|
|
289 |
|
void NPT::evolveChiA() { |
290 |
+ |
|
291 |
+ |
std::cerr << "\n" |
292 |
+ |
<< "evolveChiA before:\n" |
293 |
+ |
<< "chi = " << chi << "\n" |
294 |
+ |
<< "oldChi = " << oldChi << "\n" |
295 |
+ |
<< "\n" |
296 |
+ |
<< "instaTemp = " << instaTemp << "\n" |
297 |
+ |
<< "targetTemp = " << targetTemp << "\n" |
298 |
+ |
<< "dt2 = " << dt2 << "\n" |
299 |
+ |
<< "tt2 = " << tt2 << "\n"; |
300 |
+ |
|
301 |
|
chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2; |
302 |
|
oldChi = chi; |
303 |
+ |
|
304 |
+ |
std::cerr << "\n" |
305 |
+ |
<< "evolveChiA after:\n" |
306 |
+ |
<< "chi = " << chi << "\n" |
307 |
+ |
<< "oldChi = " << oldChi << "\n" |
308 |
+ |
<< "\n" |
309 |
+ |
<< "instaTemp = " << instaTemp << "\n" |
310 |
+ |
<< "targetTemp = " << targetTemp << "\n" |
311 |
+ |
<< "dt2 = " << dt2 << "\n" |
312 |
+ |
<< "tt2 = " << tt2 << "\n"; |
313 |
+ |
|
314 |
|
} |
315 |
|
|
316 |
|
void NPT::evolveChiB() { |
317 |
|
|
318 |
+ |
std::cerr << "\n" |
319 |
+ |
<< "evolveChiB before:\n" |
320 |
+ |
<< "chi = " << chi << "\n" |
321 |
+ |
<< "oldChi = " << oldChi << "\n" |
322 |
+ |
<< "\n" |
323 |
+ |
<< "instaTemp = " << instaTemp << "\n" |
324 |
+ |
<< "targetTemp = " << targetTemp << "\n" |
325 |
+ |
<< "dt2 = " << dt2 << "\n" |
326 |
+ |
<< "tt2 = " << tt2 << "\n"; |
327 |
+ |
|
328 |
|
prevChi = chi; |
329 |
|
chi = oldChi + dt2 * ( instaTemp / targetTemp - 1.0) / tt2; |
330 |
+ |
|
331 |
+ |
std::cerr << "\n" |
332 |
+ |
<< "evolveChiB after:\n" |
333 |
+ |
<< "chi = " << chi << "\n" |
334 |
+ |
<< "oldChi = " << oldChi << "\n" |
335 |
+ |
<< "\n" |
336 |
+ |
<< "instaTemp = " << instaTemp << "\n" |
337 |
+ |
<< "targetTemp = " << targetTemp << "\n" |
338 |
+ |
<< "dt2 = " << dt2 << "\n" |
339 |
+ |
<< "tt2 = " << tt2 << "\n"; |
340 |
|
} |
341 |
|
|
342 |
|
bool NPT::chiConverged() { |