| 232 |
|
|
| 233 |
|
matVecMul3(info->Hmat, scaled, pcom); |
| 234 |
|
|
| 235 |
< |
p_local[0] += molmass * (vcom[0] * vcom[0]) + fcom[0]*pcom[0]*eConvert; |
| 236 |
< |
p_local[1] += molmass * (vcom[0] * vcom[1]) + fcom[0]*pcom[1]*eConvert; |
| 237 |
< |
p_local[2] += molmass * (vcom[0] * vcom[2]) + fcom[0]*pcom[2]*eConvert; |
| 238 |
< |
p_local[3] += molmass * (vcom[1] * vcom[0]) + fcom[1]*pcom[0]*eConvert; |
| 239 |
< |
p_local[4] += molmass * (vcom[1] * vcom[1]) + fcom[1]*pcom[1]*eConvert; |
| 240 |
< |
p_local[5] += molmass * (vcom[1] * vcom[2]) + fcom[1]*pcom[2]*eConvert; |
| 241 |
< |
p_local[6] += molmass * (vcom[2] * vcom[0]) + fcom[2]*pcom[0]*eConvert; |
| 242 |
< |
p_local[7] += molmass * (vcom[2] * vcom[1]) + fcom[2]*pcom[1]*eConvert; |
| 243 |
< |
p_local[8] += molmass * (vcom[2] * vcom[2]) + fcom[2]*pcom[2]*eConvert; |
| 235 |
> |
p_local[0] += molmass * (vcom[0] * vcom[0]); |
| 236 |
> |
p_local[1] += molmass * (vcom[0] * vcom[1]); |
| 237 |
> |
p_local[2] += molmass * (vcom[0] * vcom[2]); |
| 238 |
> |
p_local[3] += molmass * (vcom[1] * vcom[0]); |
| 239 |
> |
p_local[4] += molmass * (vcom[1] * vcom[1]); |
| 240 |
> |
p_local[5] += molmass * (vcom[1] * vcom[2]); |
| 241 |
> |
p_local[6] += molmass * (vcom[2] * vcom[0]); |
| 242 |
> |
p_local[7] += molmass * (vcom[2] * vcom[1]); |
| 243 |
> |
p_local[8] += molmass * (vcom[2] * vcom[2]); |
| 244 |
|
|
| 245 |
|
} |
| 246 |
|
|
| 259 |
|
for(i = 0; i < 3; i++) { |
| 260 |
|
for (j = 0; j < 3; j++) { |
| 261 |
|
k = 3*i + j; |
| 262 |
< |
press[i][j] = p_global[k] / volume; |
| 263 |
< |
|
| 262 |
> |
press[i][j] = (p_global[k] + info->tau[k]*e_convert) / volume; |
| 263 |
|
} |
| 264 |
|
} |
| 265 |
|
} |
