| 883 |
|
|
| 884 |
|
if (i_is_Dipole) { |
| 885 |
|
mu_i = data1.dipole_moment; |
| 886 |
< |
uz_i = skdat.eFrame1->getColumn(2); |
| 886 |
> |
uz_i = skdat.eFrame1.getColumn(2); |
| 887 |
|
ct_i = dot(uz_i, rhat); |
| 888 |
|
duduz_i = V3Zero; |
| 889 |
|
} |
| 890 |
|
|
| 891 |
|
if (j_is_Dipole) { |
| 892 |
|
mu_j = data2.dipole_moment; |
| 893 |
< |
uz_j = skdat.eFrame2->getColumn(2); |
| 893 |
> |
uz_j = skdat.eFrame2.getColumn(2); |
| 894 |
|
ct_j = dot(uz_j, rhat); |
| 895 |
|
duduz_j = V3Zero; |
| 896 |
|
} |
| 932 |
|
skdat.f1 += dVdr; |
| 933 |
|
|
| 934 |
|
if (i_is_Dipole) |
| 935 |
< |
*(skdat.t1) -= cross(uz_i, duduz_i); |
| 935 |
> |
skdat.t1 -= cross(uz_i, duduz_i); |
| 936 |
|
if (j_is_Dipole) |
| 937 |
< |
*(skdat.t2) -= cross(uz_j, duduz_j); |
| 937 |
> |
skdat.t2 -= cross(uz_j, duduz_j); |
| 938 |
|
} |
| 939 |
|
} |
| 940 |
|
|
| 957 |
|
scdat.pot -= 0.5 * preVal; |
| 958 |
|
|
| 959 |
|
// The self-correction term adds into the reaction field vector |
| 960 |
< |
Vector3d uz_i = scdat.eFrame->getColumn(2); |
| 960 |
> |
Vector3d uz_i = scdat.eFrame.getColumn(2); |
| 961 |
|
Vector3d ei = preVal * uz_i; |
| 962 |
|
|
| 963 |
|
// This looks very wrong. A vector crossed with itself is zero. |
| 964 |
< |
*(scdat.t) -= cross(uz_i, ei); |
| 964 |
> |
scdat.t -= cross(uz_i, ei); |
| 965 |
|
} |
| 966 |
|
} else if (summationMethod_ == SHIFTED_FORCE || summationMethod_ == SHIFTED_POTENTIAL) { |
| 967 |
|
if (i_is_Charge) { |
