/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Utilities/NewTimer.h: 242 - 249
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242:   ScopeGuard(TIMER& t) : timer(t) { timer.start(); }
[...]
249:   ~ScopeGuard() { timer.stop(); }
/usr/include/c++/11/bits/stl_uninitialized.h: 578 - 578
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/usr/include/c++/11/bits/stl_uninitialized.h: 602 - 602
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/usr/include/c++/11/bits/stl_construct.h: 109 - 109
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/usr/include/c++/11/bits/random.tcc: 401 - 422
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/usr/include/c++/11/bits/random.tcc: 455 - 463
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/usr/include/c++/11/bits/random.tcc: 3362 - 3373
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/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Particle/ParticleSet.h: 277 - 277
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277:   inline size_t getTotalNum() const { return TotalNum; }
/usr/include/c++/11/bits/stl_algobase.h: 911 - 912
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/usr/include/c++/11/bits/stl_algobase.h: 923 - 924
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/usr/include/c++/11/bits/stl_algobase.h: 1109 - 1109
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/usr/include/c++/11/bits/stl_algobase.h: 1115 - 1120
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/usr/include/c++/11/bits/refwrap.h: 338 - 338
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/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Utilities/RandomGenerator.h: 51 - 60
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51:     for (int i = 0; i + 1 < n; i += 2)
52:     {
53:       double temp1 = 1.0 - 0.9999999999 * rng(), temp2 = rng();
54:       a[i]     = sqrt(-2.0 * log(temp1)) * cos(6.283185306 * temp2);
55:       a[i + 1] = sqrt(-2.0 * log(temp1)) * sin(6.283185306 * temp2);
56:     }
57:     if (n % 2 == 1)
58:     {
59:       double temp1 = 1 - 0.9999999999 * rng(), temp2 = rng();
60:       a[n - 1] = sqrt(-2.0 * log(temp1)) * cos(6.283185306 * temp2);
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVectorTensorOps.h: 75 - 79
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75:   inline static TinyVector<Type_t, 3> apply(const Tensor<T1, 3>& lhs, const TinyVector<T2, 3>& rhs)
76:   {
77:     return TinyVector<Type_t, 3>(lhs[0] * rhs[0] + lhs[1] * rhs[1] + lhs[2] * rhs[2],
78:                                  lhs[3] * rhs[0] + lhs[4] * rhs[1] + lhs[5] * rhs[2],
79:                                  lhs[6] * rhs[0] + lhs[7] * rhs[1] + lhs[8] * rhs[2]);
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Utilities/StdRandom.h: 102 - 103
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102:     for (int i = 0; i < n; ++i)
103:       d[i] = uniform(myRNG);
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Platforms/CPU/SIMD/Mallocator.hpp: 51 - 78
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51:     std::size_t amod  = asize % ALIGN;
52:     if (amod != 0)
53:       asize += ALIGN - amod;
[...]
61:     pt = aligned_alloc(ALIGN, asize);
[...]
68:     if (pt == nullptr)
[...]
76:     if (n == 0)
77:       throw std::runtime_error("Mallocator::deallocate does not accept size 0 allocations.");
78:     free(p);
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 46 - 229
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46:   explicit inline Vector(size_t n = 0, Type_t val = Type_t()) : nLocal(n)
47:   {
48:     if (n)
[...]
210:     if (nAllocated)
[...]
223:     return X[i];
[...]
229:     return X[i];
/usr/include/c++/11/bits/random.h: 1766 - 1767
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/usr/include/c++/11/bits/random.h: 1870 - 1870
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/usr/include/c++/11/bits/stl_vector.h: 97 - 98
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/usr/include/c++/11/bits/stl_vector.h: 336 - 336
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/usr/include/c++/11/bits/stl_vector.h: 346 - 346
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/usr/include/c++/11/bits/stl_vector.h: 353 - 353
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/usr/include/c++/11/bits/stl_vector.h: 361 - 363
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/usr/include/c++/11/bits/stl_vector.h: 680 - 680
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/usr/include/c++/11/bits/stl_vector.h: 918 - 919
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/usr/include/c++/11/bits/stl_vector.h: 1043 - 1046
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/usr/include/c++/11/bits/stl_vector.h: 1061 - 1064
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/usr/include/c++/11/bits/stl_vector.h: 1605 - 1605
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/usr/include/c++/11/bits/stl_vector.h: 1769 - 1770
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/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Drivers/miniqmc.cpp: 411 - 469
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411: #pragma omp parallel for reduction(+ : my_accepted)
412:     for (int iw = 0; iw < nmovers; iw++)
413:     {
414:       auto& els          = *mover_list[iw]->els_ptr;
415:       auto& random_th    = mover_list[iw]->rng;
416:       auto& wavefunction = mover_list[iw]->wavefunction;
417:       auto& ecp          = mover_list[iw]->nlpp;
418: 
419:       ParticlePos delta(nels);
420:       ParticlePos rOnSphere(nknots);
421: 
422:       aligned_vector<RealType> ur(nels);
423: 
424:       Timers[Timer_Diffusion].get().start();
425:       for (int l = 0; l < nsubsteps; ++l) // drift-and-diffusion
426:       {
427:         random_th.generate_uniform(ur.data(), nels);
428:         random_th.generate_normal(&delta[0][0], nels3);
429:         for (int iel = 0; iel < nels; ++iel)
430:         {
431:           // Compute gradient at the current position
432:           Timers[Timer_evalGrad].get().start();
433:           PosType grad_now = wavefunction.evalGrad(els, iel);
434:           Timers[Timer_evalGrad].get().stop();
435: 
436:           // Construct trial move
437:           els.makeMove(iel, delta[iel]);
438: 
439:           // Compute gradient at the trial position
440:           Timers[Timer_ratioGrad].get().start();
441:           PosType grad_new;
442:           wavefunction.ratioGrad(els, iel, grad_new);
443:           Timers[Timer_ratioGrad].get().stop();
444: 
445:           // Accept/reject the trial move
446:           if (ur[iel] < accept) // MC
447:           {
448:             // Update position, and update temporary storage
449:             Timers[Timer_Update].get().start();
450:             wavefunction.acceptMove(els, iel);
451:             Timers[Timer_Update].get().stop();
452:             els.acceptMove(iel);
453:             my_accepted++;
454:           }
455:           else
456:           {
457:             els.rejectMove(iel);
458:             wavefunction.restore(iel);
459:           }
460:         } // iel
461:         wavefunction.completeUpdates();
462:       }   // substeps
463: 
464:       els.donePbyP();
465: 
466:       // evaluate Kinetic Energy
467:       wavefunction.evaluateGL(els);
468: 
469:       Timers[Timer_Diffusion].get().stop();
/usr/include/c++/11/ext/new_allocator.h: 89 - 89
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/usr/include/c++/11/ext/new_allocator.h: 111 - 116
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/usr/include/c++/11/ext/new_allocator.h: 127 - 127
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/usr/include/c++/11/ext/new_allocator.h: 145 - 145
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/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/VectorSoAContainer.h: 231 - 231
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231:   inline const AoSElement_t operator[](size_t i) const { return AoSElement_t(myData + i, nGhosts); }
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Drivers/NonLocalPP.hpp: 97 - 135
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97:   inline int size() const { return sgridxyz_m.size(); }
[...]
104:     RealType phi(TWOPI * (myRNG())), psi(TWOPI * (myRNG())), cth((myRNG()) - 0.5);
105:     RealType sph(std::sin(phi)), cph(std::cos(phi)), sth(std::sqrt(1.0 - cth * cth)), sps(std::sin(psi)),
106:         cps(std::cos(psi));
107:     TensorType rmat(cph * cth * cps - sph * sps, sph * cth * cps + cph * sps, -sth * cps, -cph * cth * sps - sph * cps,
108:                     -sph * cth * sps + cph * cps, sth * sps, cph * sth, sph * sth, cth);
109:     const int n = sgridxyz_m.size();
110:     for (int i = 0; i < n; ++i)
111:       rrotsgrid[i] = dot(rmat, sgridxyz_m[i]);
112:   }
113: 
114:   void evaluate(const ParticleSet& els, WaveFunction& wf)
115:   {
116:     ParticlePos rOnSphere(size());
117:     std::vector<QMCTraits::PosType> virtualPos(size());
118:     std::vector<QMCTraits::ValueType> ratios(size());
119:     randomize(rOnSphere); // pick random sphere
120:     const auto& d_ie = els.getDistTableAB(wf.get_ei_TableID());
121: 
122:     for (int jel = 0; jel < els.getTotalNum(); ++jel)
123:     {
124:       const auto& dist  = d_ie.getDistRow(jel);
125:       const auto& displ = d_ie.getDisplRow(jel);
126:       for (int iat = 0; iat < ions_ref.getTotalNum(); ++iat)
127:       {
128:         //due to < Rmax condition, the actually iteration iat is [0,2] in a real simulation
129:         if (dist[iat] < Rmax)
130:         {
131:           for (int k = 0; k < size(); k++)
132:             virtualPos[k] = dist[iat] * rOnSphere[k] + displ[iat] + els.R[jel];
133:           auto& VP = *VPs[ions_ref.GroupID[iat]];
134:           VP.makeMoves(els, jel, virtualPos, true, iat);
135:           wf.evaluateRatios(VP, ratios);
/usr/include/c++/11/bits/unique_ptr.h: 173 - 173
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/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Numerics/PETE/OperatorTags.h: 43 - 63
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43:     return (a + b);
[...]
63:     return (a * b);
/beegfs/hackathon/users/eoseret/qaas_runs_test/179-075-2076/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVector.h: 62 - 145
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62:       X[d] = T(0);
[...]
145:       X[i] = base[i * offset];
