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hub / github.com/SINGROUP/dscribe / getDeltaD

Function getDeltaD

dscribe/ext/soapGTO.cpp:38–48  ·  view source on GitHub ↗

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Source from the content-addressed store, hash-verified

36}
37//================================================================
38inline void getDeltaD(double* x, double* y, double* z, const py::array_t<double> &positions, const double ix, const double iy, const double iz, const vector<int> &indices){
39
40 int count = 0;
41 auto pos = positions.unchecked<2>();
42 for (const int &idx : indices) {
43 x[count] = pos(idx, 0) - ix;
44 y[count] = pos(idx, 1) - iy;
45 z[count] = pos(idx, 2) - iz;
46 count++;
47 };
48}
49//================================================================
50inline void getRsZsD(double* x, double* x2, double* x4, double* x6, double* x8, double* x10, double* x12, double* x14, double* x16, double* x18, double* y, double* y2, double* y4, double* y6, double* y8, double* y10, double* y12, double* y14, double* y16, double* y18, double* z, double* r2, double* r4, double* r6, double* r8, double* r10, double* r12, double* r14, double* r16, double* r18, double* z2, double* z4, double* z6, double* z8, double* z10, double* z12, double* z14, double* z16, double* z18, double* r20, double* x20, double* y20, double* z20, int size, int lMax) {
51 double xx;

Callers 1

soapGTOFunction · 0.85

Calls

no outgoing calls

Tested by

no test coverage detected