/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-5599/intel/miniqmc/build/miniqmc/src/QMCWaveFunctions/Jastrow/BsplineFunctor.h: 166 - 260
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166:     if (r >= cutoff_radius)
167:       return 0.0;
168:     r *= DeltaRInv;
169:     real_type ipart, t;
170:     t     = std::modf(r, &ipart);
171:     int i = (int)ipart;
172:     real_type tp[4];
173:     tp[0] = t * t * t;
[...]
179:       (SplineCoefs[i+0]*(A[ 0]*tp[0] + A[ 1]*tp[1] + A[ 2]*tp[2] + A[ 3]*tp[3])+
180:        SplineCoefs[i+1]*(A[ 4]*tp[0] + A[ 5]*tp[1] + A[ 6]*tp[2] + A[ 7]*tp[3])+
181:        SplineCoefs[i+2]*(A[ 8]*tp[0] + A[ 9]*tp[1] + A[10]*tp[2] + A[11]*tp[3])+
[...]
236:   for (int jat = 0; jat < iLimit; jat++)
237:   {
238:     real_type r = distArray[jat];
239:     // pick the distances smaller than the cutoff and avoid the reference atom
240:     if (r < cutoff_radius && iStart + jat != iat)
241:       distArrayCompressed[iCount++] = distArray[jat];
242:   }
243: 
244:   real_type d = 0.0;
245:   //#pragma omp simd reduction(+:d)
246:   for (int jat = 0; jat < iCount; jat++)
247:   {
248:     real_type r = distArrayCompressed[jat];
249:     r *= DeltaRInv;
250:     int i         = (int)r;
251:     real_type t   = r - real_type(i);
252:     real_type tp0 = t * t * t;
253:     real_type tp1 = t * t;
254:     real_type tp2 = t;
255: 
256:     real_type d1 = SplineCoefs[i + 0] * (A[0] * tp0 + A[1] * tp1 + A[2] * tp2 + A[3]);
257:     real_type d2 = SplineCoefs[i + 1] * (A[4] * tp0 + A[5] * tp1 + A[6] * tp2 + A[7]);
258:     real_type d3 = SplineCoefs[i + 2] * (A[8] * tp0 + A[9] * tp1 + A[10] * tp2 + A[11]);
259:     real_type d4 = SplineCoefs[i + 3] * (A[12] * tp0 + A[13] * tp1 + A[14] * tp2 + A[15]);
260:     d += (d1 + d2 + d3 + d4);
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/shared_ptr_base.h: 1296 - 1296
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/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 919 - 919
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/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 1046 - 1046
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/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 1064 - 1064
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/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 1169 - 1169
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/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-5599/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 223 - 249
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223:     return X[i];
[...]
229:     return X[i];
[...]
249:   inline const_pointer data() const { return X; }
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-5599/intel/miniqmc/build/miniqmc/src/QMCWaveFunctions/Jastrow/OneBodyJastrowRef.h: 133 - 155
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133:   {
134:     for (int k = 0; k < ratios.size(); ++k)
135:       ratios[k] = std::exp(Vat[VP.refPtcl] - computeU(VP.getDistTableAB(myTableID).getDistRow(k).data()));
136:   }
137: 
138:   inline valT computeU(const valT* dist)
139:   {
140:     valT curVat(0);
141:     if (NumGroups > 0)
142:     {
143:       for (int jg = 0; jg < NumGroups; ++jg)
144:       {
145:         if (F[jg] != nullptr)
146:           curVat += F[jg]->evaluateV(-1, Ions.first(jg), Ions.last(jg), dist, DistCompressed.data());
147:       }
148:     }
149:     else
150:     {
151:       for (int c = 0; c < Nions; ++c)
152:       {
153:         int gid = Ions.GroupID[c];
154:         if (F[gid] != nullptr)
155:           curVat += F[gid]->evaluate(dist[c]);
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-5599/intel/miniqmc/build/miniqmc/src/Particle/ParticleSet.h: 313 - 316
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313:   inline int first(int igroup) const { return (*group_offsets_)[igroup]; }
314: 
315:   ///return the last index of a group i
316:   inline int last(int igroup) const { return (*group_offsets_)[igroup + 1]; }
