92 |
|
eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
93 |
|
} |
94 |
|
} |
95 |
< |
|
95 |
> |
|
96 |
|
for(i = 0; i < 3; i++) |
97 |
|
for (j = 0; j < 3; j++) |
98 |
|
oldEta[i][j] = eta[i][j]; |
140 |
|
template<typename T> void NPTf<T>::getVelScaleB(double sc[3], int index ){ |
141 |
|
int j; |
142 |
|
double myVel[3]; |
143 |
– |
double vScale[3][3]; |
143 |
|
|
144 |
|
for (j = 0; j < 3; j++) |
145 |
|
myVel[j] = oldVel[3*index + j]; |
146 |
< |
|
146 |
> |
|
147 |
|
matVecMul3( vScale, myVel, sc ); |
148 |
|
} |
149 |
|
|
193 |
|
if (i == j) scaleMat[i][j] = 1.0; |
194 |
|
// Taylor expansion for the exponential truncated at second order: |
195 |
|
scaleMat[i][j] += dt*eta[i][j] + 0.5*dt*dt*eta2ij; |
196 |
+ |
|
197 |
|
|
198 |
|
if (i != j) |
199 |
|
if (fabs(scaleMat[i][j]) > offDiagMax) |
210 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
211 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
212 |
|
" [%lf\t%lf\t%lf]\n" |
213 |
+ |
" [%lf\t%lf\t%lf]\n" |
214 |
+ |
" eta = [%lf\t%lf\t%lf]\n" |
215 |
+ |
" [%lf\t%lf\t%lf]\n" |
216 |
|
" [%lf\t%lf\t%lf]\n", |
217 |
|
scaleMat[0][0],scaleMat[0][1],scaleMat[0][2], |
218 |
|
scaleMat[1][0],scaleMat[1][1],scaleMat[1][2], |
219 |
< |
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
219 |
> |
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2], |
220 |
> |
eta[0][0],eta[0][1],eta[0][2], |
221 |
> |
eta[1][0],eta[1][1],eta[1][2], |
222 |
> |
eta[2][0],eta[2][1],eta[2][2]); |
223 |
|
painCave.isFatal = 1; |
224 |
|
simError(); |
225 |
|
} else if (offDiagMax > 0.01) { |
228 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
229 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
230 |
|
" [%lf\t%lf\t%lf]\n" |
231 |
+ |
" [%lf\t%lf\t%lf]\n" |
232 |
+ |
" eta = [%lf\t%lf\t%lf]\n" |
233 |
+ |
" [%lf\t%lf\t%lf]\n" |
234 |
|
" [%lf\t%lf\t%lf]\n", |
235 |
|
scaleMat[0][0],scaleMat[0][1],scaleMat[0][2], |
236 |
|
scaleMat[1][0],scaleMat[1][1],scaleMat[1][2], |
237 |
< |
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
237 |
> |
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2], |
238 |
> |
eta[0][0],eta[0][1],eta[0][2], |
239 |
> |
eta[1][0],eta[1][1],eta[1][2], |
240 |
> |
eta[2][0],eta[2][1],eta[2][2]); |
241 |
|
painCave.isFatal = 1; |
242 |
|
simError(); |
243 |
|
} else { |