| 770 |
|
temp = usesElectrostatic; |
| 771 |
|
MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 772 |
|
#endif |
| 773 |
– |
fInfo_.SIM_uses_PBC = usesPeriodicBoundaries_; |
| 774 |
– |
fInfo_.SIM_uses_DirectionalAtoms = usesDirectionalAtoms_; |
| 775 |
– |
fInfo_.SIM_uses_MetallicAtoms = usesMetallicAtoms_; |
| 776 |
– |
fInfo_.SIM_requires_SkipCorrection = usesElectrostaticAtoms_; |
| 777 |
– |
fInfo_.SIM_requires_SelfCorrection = usesElectrostaticAtoms_; |
| 778 |
– |
fInfo_.SIM_uses_AtomicVirial = usesAtomicVirial_; |
| 773 |
|
} |
| 774 |
|
|
| 775 |
|
|