/usr/include/c++/14/bits/stl_algobase.h: 238 - 952
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238:       if (__b < __a)
[...]
952: 	*__first = __tmp;
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/QMCWaveFunctions/Jastrow/BsplineFunctor.h: 276 - 336
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276:   real_type dSquareDeltaRinv = DeltaRInv * DeltaRInv;
277:   constexpr real_type cOne(1);
278: 
279:   //    START_MARK_FIRST();
280: 
281:   ASSUME_ALIGNED(distIndices);
282:   ASSUME_ALIGNED(distArrayCompressed);
283:   int iCount                 = 0;
284:   int iLimit                 = iEnd - iStart;
[...]
291:   for (int jat = 0; jat < iLimit; jat++)
292:   {
293:     real_type r = distArray[jat];
294:     if (r < cutoff_radius && iStart + jat != iat)
295:     {
296:       distIndices[iCount]         = jat;
297:       distArrayCompressed[iCount] = r;
298:       iCount++;
[...]
305:     real_type r    = distArrayCompressed[j];
306:     int iScatter   = distIndices[j];
307:     real_type rinv = cOne / r;
308:     r *= DeltaRInv;
309:     int iGather   = (int)r;
310:     real_type t   = r - real_type(iGather);
311:     real_type tp0 = t * t * t;
312:     real_type tp1 = t * t;
313:     real_type tp2 = t;
314: 
315:     real_type sCoef0 = SplineCoefs[iGather + 0];
316:     real_type sCoef1 = SplineCoefs[iGather + 1];
317:     real_type sCoef2 = SplineCoefs[iGather + 2];
318:     real_type sCoef3 = SplineCoefs[iGather + 3];
319: 
320:     // clang-format off
321:     laplArray[iScatter] = dSquareDeltaRinv *
322:       (sCoef0*( d2A[ 2]*tp2 + d2A[ 3])+
323:        sCoef1*( d2A[ 6]*tp2 + d2A[ 7])+
324:        sCoef2*( d2A[10]*tp2 + d2A[11])+
325:        sCoef3*( d2A[14]*tp2 + d2A[15]));
326: 
327:     gradArray[iScatter] = DeltaRInv * rinv *
328:       (sCoef0*( dA[ 1]*tp1 + dA[ 2]*tp2 + dA[ 3])+
329:        sCoef1*( dA[ 5]*tp1 + dA[ 6]*tp2 + dA[ 7])+
330:        sCoef2*( dA[ 9]*tp1 + dA[10]*tp2 + dA[11])+
331:        sCoef3*( dA[13]*tp1 + dA[14]*tp2 + dA[15]));
332: 
333:     valArray[iScatter] = (sCoef0*(A[ 0]*tp0 + A[ 1]*tp1 + A[ 2]*tp2 + A[ 3])+
334:         sCoef1*(A[ 4]*tp0 + A[ 5]*tp1 + A[ 6]*tp2 + A[ 7])+
335:         sCoef2*(A[ 8]*tp0 + A[ 9]*tp1 + A[10]*tp2 + A[11])+
336:         sCoef3*(A[12]*tp0 + A[13]*tp1 + A[14]*tp2 + A[15]));
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/VectorSoAContainer.h: 244 - 273
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244:         *(_base + M * i) = rhs[i];
[...]
263:   inline Accessor operator()(size_t i) { return Accessor(myData + i, nGhosts); }
[...]
273:   inline const T* restrict data(size_t i) const { return myData + i * nGhosts; }
/usr/include/c++/14/bits/stl_vector.h: 1131 - 1263
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1131: 	return *(this->_M_impl._M_start + __n);
[...]
1147:       operator[](size_type __n) const _GLIBCXX_NOEXCEPT
1148:       {
1149: 	__glibcxx_requires_subscript(__n);
1150: 	return *(this->_M_impl._M_start + __n);
[...]
1263:       { return _M_data_ptr(this->_M_impl._M_start); }
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVector.h: 62 - 62
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62:       X[d] = T(0);
/usr/include/c++/14/bits/stl_numeric.h: 140 - 141
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140:       for (; __first != __last; ++__first)
141: 	__init = _GLIBCXX_MOVE_IF_20(__init) + *__first;
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/QMCWaveFunctions/Jastrow/TwoBodyJastrowRef.h: 268 - 402
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268:   const int igt = P.GroupID[iat] * NumGroups;
269:   for (int jg = 0; jg < NumGroups; ++jg)
270:   {
271:     const FuncType& f2(*F[igt + jg]);
[...]
358: void TwoBodyJastrowRef<FT>::recompute(ParticleSet& P)
359: {
360:   const auto& d_table = P.getDistTableAA(myTableID);
361:   for (int ig = 0; ig < NumGroups; ++ig)
362:   {
363:     const int igt = ig * NumGroups;
364:     for (int iat = P.first(ig), last = P.last(ig); iat < last; ++iat)
365:     {
366:       computeU3(P, iat, d_table.getDistRow(iat).data(), cur_u.data(), cur_du.data(), cur_d2u.data(), true);
367:       Uat[iat] = std::accumulate(cur_u.begin(), cur_u.begin() + iat, valT());
368:       posT grad;
369:       valT lap(0);
[...]
375:       for (int jat = 0; jat < iat; ++jat)
376:         lap += d2u[jat] + lapfac * du[jat];
377:       for (int idim = 0; idim < OHMMS_DIM; ++idim)
378:       {
379:         const valT* restrict dX = displ.data(idim);
380:         valT s                  = valT();
381:         for (int jat = 0; jat < iat; ++jat)
382:           s += du[jat] * dX[jat];
383:         grad[idim] = s;
384:       }
385:       dUat(iat)  = grad;
386:       d2Uat[iat] = -lap;
387:       // add the contribution from the upper triangle
388:       for (int jat = 0; jat < iat; jat++)
389:       {
390:         Uat[jat] += u[jat];
391:         d2Uat[jat] -= d2u[jat] + lapfac * du[jat];
392:       }
393:       for (int idim = 0; idim < OHMMS_DIM; ++idim)
394:       {
395:         valT* restrict save_g   = dUat.data(idim);
396:         const valT* restrict dX = displ.data(idim);
397:         for (int jat = 0; jat < iat; jat++)
398:           save_g[jat] -= du[jat] * dX[jat];
399:       }
400:     }
401:   }
402: }
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 221 - 249
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221:   inline Type_t& operator[](size_t i)
222:   {
223:     return X[i];
[...]
229:     return X[i];
[...]
249:   inline const_pointer data() const { return X; }
/home/eoseret/qaas/qaas_runs/178-547-6790/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]; }
