| 84 |
|
|
| 85 |
|
void ExtendedSystem::NoseHooverAndersonNPT( double dt, |
| 86 |
|
double ke, |
| 87 |
< |
double p_int ) { |
| 87 |
> |
double p_tensor[9] ) { |
| 88 |
|
|
| 89 |
|
// Basic barostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 |
| 90 |
|
// Hoover, Phys.Rev.A, 1986, Vol.34 (3) 2499-2500 |
| 106 |
|
atoms = entry_plug->atoms; |
| 107 |
|
|
| 108 |
|
p_ext = targetPressure * p_units; |
| 109 |
< |
p_mol = p_int * p_units; |
| 110 |
< |
|
| 109 |
> |
p_mol = (p_tensor[0] + p_tensor[4] + p_tensor[8])/3.0; |
| 110 |
> |
|
| 111 |
|
entry_plug->getBox(oldBox); |
| 112 |
|
volume = oldBox[0]*oldBox[1]*oldBox[2]; |
| 113 |
|
|
| 114 |
|
ke_temp = ke * e_convert; |
| 115 |
|
NkBT = (double)entry_plug->ndf * kB * targetTemp; |
| 116 |
|
|
| 117 |
< |
// propogate the strain rate |
| 117 |
> |
// propagate the strain rate |
| 118 |
|
|
| 119 |
|
epsilonDot += dt * ((p_mol - p_ext) * volume / |
| 120 |
|
(tauBarostat*tauBarostat * kB * targetTemp) ); |
| 121 |
|
|
| 122 |
|
// determine the change in cell volume |
| 123 |
|
scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0)); |
| 124 |
+ |
std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n"; |
| 125 |
|
|
| 126 |
|
newBox[0] = oldBox[0] * scale; |
| 127 |
|
newBox[1] = oldBox[1] * scale; |
| 252 |
|
} |
| 253 |
|
} |
| 254 |
|
|
| 255 |
< |
return 0; |
| 255 |
> |
return 1; |
| 256 |
|
} |
| 257 |
|
|
| 258 |
|
short int ExtendedSystem::NPTready() { |
| 300 |
|
simError(); |
| 301 |
|
} |
| 302 |
|
} |
| 303 |
< |
return 0; |
| 303 |
> |
return 1; |
| 304 |
|
} |
| 305 |
|
|
