| 147 |
|
Vol += volume[i] * a3tom3 |
| 148 |
|
Vavg = Vol / float(1+i) |
| 149 |
|
|
| 150 |
< |
d1 = 1.0 + (M2avg - Mavg) / (3.0*eps0*kB*Tavg*Vavg) |
| 151 |
< |
d2 = 1.0 + (M2avg - Mavg2*Mavg2) / (3.0*eps0*kB*Tavg*Vavg) |
| 150 |
> |
x1 = (M2avg - Mavg) / (9.0*eps0*kB*Tavg*Vavg) |
| 151 |
> |
x2 = (M2avg - Mavg2*Mavg2) / (9.0*eps0*kB*Tavg*Vavg) |
| 152 |
|
|
| 153 |
+ |
# Clausius-Mossotti |
| 154 |
+ |
d1 = (2.0 * x1 + 1.0) / (1.0 - x1) |
| 155 |
+ |
d2 = (2.0 * x2 + 1.0) / (1.0 - x2) |
| 156 |
|
|
| 157 |
< |
corrected1 = ((Q+2.0)*(d1 - 1.0) + 3.0)/((Q-1.0) * (d1 - 1.0) + 3.0) |
| 158 |
< |
corrected2 = ((Q+2.0)*(d2 - 1.0) + 3.0)/((Q-1.0) * (d2 - 1.0) + 3.0) |
| 157 |
> |
# Conducting boundary conditions |
| 158 |
> |
d3 = 1.0 + 3.0*x1 |
| 159 |
> |
d4 = 1.0 + 3.0*x2 |
| 160 |
|
|
| 161 |
< |
outFile.write("%lf\t%lf\t%lf\t%lf\t%lf\n" % (time[i], d1, d2, corrected1, corrected2)) |
| 161 |
> |
#d1 = 1.0 + (M2avg - Mavg) / (3.0*eps0*kB*Tavg*Vavg) |
| 162 |
> |
#d2 = 1.0 + (M2avg - Mavg2*Mavg2) / (3.0*eps0*kB*Tavg*Vavg) |
| 163 |
|
|
| 164 |
+ |
corrected1 = ((Q+2.0)*(d3 - 1.0) + 3.0)/((Q-1.0) * (d3 - 1.0) + 3.0) |
| 165 |
+ |
corrected2 = ((Q+2.0)*(d4 - 1.0) + 3.0)/((Q-1.0) * (d4 - 1.0) + 3.0) |
| 166 |
+ |
|
| 167 |
+ |
#corrected1 = (1.0 + 2.0*x1 + Q*x1)/(1.0 - x1 - Q*x1) |
| 168 |
+ |
#corrected2 = (1.0 + 2.0*x2 + Q*x2)/(1.0 - x2 - Q*x2) |
| 169 |
+ |
|
| 170 |
+ |
outFile.write("%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n" % (time[i], x1, x2, d1, d2, d3, d4, corrected1, corrected2)) |
| 171 |
+ |
|
| 172 |
|
outFile.close() |
| 173 |
|
|
| 174 |
|
|
