| 1499 | } |
| 1500 | } |
| 1501 | inline void expPs(double* rExpSum, double eta, double* r, double* ri, int isize, int rsize) |
| 1502 | { |
| 1503 | double rSum; |
| 1504 | for (int i = 0; i < isize; i++) { |
| 1505 | for (int w = 0; w < rsize; w++) { |
| 1506 | rSum = r[w] + ri[i]; |
| 1507 | if (rSum > 5.0 ) { |
| 1508 | rExpSum[rsize*i + w] = 0.0; |
| 1509 | } else { |
| 1510 | rExpSum[rsize*i + w] = exp(-eta*rSum*rSum); |
| 1511 | } |
| 1512 | } |
| 1513 | } |
| 1514 | } |
| 1515 | pair<int, int> getDeltas(double* dx, double* dy, double* dz, double* ri, double* rw, double rCut, double* oOri, double* oO4arri, double* minExp, double* pluExp, double eta, const py::array_t<double> &positions, const double ix, const double iy, const double iz, const vector<int> &indices, int rsize, int Ihpos, int Itype) |
| 1516 | { |
| 1517 | int iNeighbour = 0; |