| 321 |
|
InteractionData idat; |
| 322 |
|
#ifdef IS_MPI |
| 323 |
|
if (storageLayout_ & DataStorage::dslAmat) { |
| 324 |
< |
idat.A1 = atomRowData.aMat[atom1]; |
| 325 |
< |
idat.A2 = atomColData.aMat[atom2]; |
| 324 |
> |
idat.A1 = &(atomRowData.aMat[atom1]); |
| 325 |
> |
idat.A2 = &(atomColData.aMat[atom2]); |
| 326 |
|
} |
| 327 |
|
|
| 328 |
|
if (storageLayout_ & DataStorage::dslElectroFrame) { |
| 329 |
< |
idat.eFrame1 = atomRowData.electroFrame[atom1]; |
| 330 |
< |
idat.eFrame2 = atomColData.electroFrame[atom2]; |
| 329 |
> |
idat.eFrame1 = &(atomRowData.electroFrame[atom1]); |
| 330 |
> |
idat.eFrame2 = &(atomColData.electroFrame[atom2]); |
| 331 |
|
} |
| 332 |
|
|
| 333 |
|
if (storageLayout_ & DataStorage::dslTorque) { |
| 334 |
< |
idat.t1 = atomRowData.torque[atom1]; |
| 335 |
< |
idat.t2 = atomColData.torque[atom2]; |
| 334 |
> |
idat.t1 = &(atomRowData.torque[atom1]); |
| 335 |
> |
idat.t2 = &(atomColData.torque[atom2]); |
| 336 |
|
} |
| 337 |
|
|
| 338 |
|
if (storageLayout_ & DataStorage::dslDensity) { |
| 339 |
< |
idat.rho1 = atomRowData.density[atom1]; |
| 340 |
< |
idat.rho2 = atomColData.density[atom2]; |
| 339 |
> |
idat.rho1 = &(atomRowData.density[atom1]); |
| 340 |
> |
idat.rho2 = &(atomColData.density[atom2]); |
| 341 |
|
} |
| 342 |
|
|
| 343 |
|
if (storageLayout_ & DataStorage::dslFunctionalDerivative) { |
| 344 |
< |
idat.dfrho1 = atomRowData.functionalDerivative[atom1]; |
| 345 |
< |
idat.dfrho2 = atomColData.functionalDerivative[atom2]; |
| 344 |
> |
idat.dfrho1 = &(atomRowData.functionalDerivative[atom1]); |
| 345 |
> |
idat.dfrho2 = &(atomColData.functionalDerivative[atom2]); |
| 346 |
|
} |
| 347 |
|
#endif |
| 348 |
|
|
