| 283 |
|
simError(); |
| 284 |
|
} |
| 285 |
|
|
| 286 |
+ |
// Quadrupoles in OpenMD are set as the diagonal elements |
| 287 |
+ |
// of the diagonalized traceless quadrupole moment tensor. |
| 288 |
+ |
// The column vectors of the unitary matrix that diagonalizes |
| 289 |
+ |
// the quadrupole moment tensor become the eFrame (or the |
| 290 |
+ |
// electrostatic version of the body-fixed frame. |
| 291 |
+ |
|
| 292 |
|
Vector3dGenericData* v3dData = dynamic_cast<Vector3dGenericData*>(data); |
| 293 |
|
if (v3dData == NULL) { |
| 294 |
|
sprintf( painCave.errMsg, |
| 889 |
|
|
| 890 |
|
if (i_is_Dipole) { |
| 891 |
|
mu_i = data1.dipole_moment; |
| 892 |
< |
uz_i = skdat.eFrame1->getColumn(2); |
| 892 |
> |
uz_i = skdat.eFrame1.getColumn(2); |
| 893 |
|
ct_i = dot(uz_i, rhat); |
| 894 |
|
duduz_i = V3Zero; |
| 895 |
|
} |
| 896 |
|
|
| 897 |
|
if (j_is_Dipole) { |
| 898 |
|
mu_j = data2.dipole_moment; |
| 899 |
< |
uz_j = skdat.eFrame2->getColumn(2); |
| 899 |
> |
uz_j = skdat.eFrame2.getColumn(2); |
| 900 |
|
ct_j = dot(uz_j, rhat); |
| 901 |
|
duduz_j = V3Zero; |
| 902 |
|
} |
| 938 |
|
skdat.f1 += dVdr; |
| 939 |
|
|
| 940 |
|
if (i_is_Dipole) |
| 941 |
< |
*(skdat.t1) -= cross(uz_i, duduz_i); |
| 941 |
> |
skdat.t1 -= cross(uz_i, duduz_i); |
| 942 |
|
if (j_is_Dipole) |
| 943 |
< |
*(skdat.t2) -= cross(uz_j, duduz_j); |
| 943 |
> |
skdat.t2 -= cross(uz_j, duduz_j); |
| 944 |
|
} |
| 945 |
|
} |
| 946 |
|
|
| 963 |
|
scdat.pot -= 0.5 * preVal; |
| 964 |
|
|
| 965 |
|
// The self-correction term adds into the reaction field vector |
| 966 |
< |
Vector3d uz_i = scdat.eFrame->getColumn(2); |
| 966 |
> |
Vector3d uz_i = scdat.eFrame.getColumn(2); |
| 967 |
|
Vector3d ei = preVal * uz_i; |
| 968 |
|
|
| 969 |
|
// This looks very wrong. A vector crossed with itself is zero. |
| 970 |
< |
*(scdat.t) -= cross(uz_i, ei); |
| 970 |
> |
scdat.t -= cross(uz_i, ei); |
| 971 |
|
} |
| 972 |
|
} else if (summationMethod_ == SHIFTED_FORCE || summationMethod_ == SHIFTED_POTENTIAL) { |
| 973 |
|
if (i_is_Charge) { |
| 981 |
|
} |
| 982 |
|
} |
| 983 |
|
} |
| 984 |
+ |
|
| 985 |
+ |
RealType Electrostatic::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { |
| 986 |
+ |
// This seems to work moderately well as a default. There's no |
| 987 |
+ |
// inherent scale for 1/r interactions that we can standardize. |
| 988 |
+ |
// 12 angstroms seems to be a reasonably good guess for most |
| 989 |
+ |
// cases. |
| 990 |
+ |
return 12.0; |
| 991 |
+ |
} |
| 992 |
|
} |
