/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/ext/new_allocator.h: 111 - 145
--------------------------------------------------------------------------------

111: 	if (__builtin_expect(__n > this->_M_max_size(), false))
112: 	  {
113: 	    // _GLIBCXX_RESOLVE_LIB_DEFECTS
114: 	    // 3190. allocator::allocate sometimes returns too little storage
115: 	    if (__n > (std::size_t(-1) / sizeof(_Tp)))
116: 	      std::__throw_bad_array_new_length();
[...]
127: 	return static_cast<_Tp*>(::operator new(__n * sizeof(_Tp)));
[...]
145: 	::operator delete(__p
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Utilities/StdRandom.h: 97 - 103
--------------------------------------------------------------------------------

97:   inline result_type operator()() { return uniform(myRNG); }
98: 
99:   /** generate a series of random numbers */
100:   inline void generate_uniform(T* restrict d, int n)
101:   {
102:     for (int i = 0; i < n; ++i)
103:       d[i] = uniform(myRNG);
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Utilities/NewTimer.h: 242 - 249
--------------------------------------------------------------------------------

242:   ScopeGuard(TIMER& t) : timer(t) { timer.start(); }
[...]
249:   ~ScopeGuard() { timer.stop(); }
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVector.h: 62 - 62
--------------------------------------------------------------------------------

62:       X[d] = T(0);
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Platforms/CPU/SIMD/Mallocator.hpp: 76 - 78
--------------------------------------------------------------------------------

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/170-855-3059/intel/miniqmc/build/miniqmc/src/Utilities/RandomGenerator.h: 51 - 60
--------------------------------------------------------------------------------

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/170-855-3059/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 48 - 210
--------------------------------------------------------------------------------

48:     if (n)
[...]
210:     if (nAllocated)
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 98 - 1770
--------------------------------------------------------------------------------

98: 	: _M_start(), _M_finish(), _M_end_of_storage()
[...]
335: 	_M_deallocate(_M_impl._M_start,
[...]
346: 	return __n != 0 ? _Tr::allocate(_M_impl, __n) : pointer();
[...]
353: 	if (__p)
[...]
361: 	this->_M_impl._M_start = this->_M_allocate(__n);
362: 	this->_M_impl._M_finish = this->_M_impl._M_start;
363: 	this->_M_impl._M_end_of_storage = this->_M_impl._M_start + __n;
[...]
680: 	std::_Destroy(this->_M_impl._M_start, this->_M_impl._M_finish,
[...]
919:       { return size_type(this->_M_impl._M_finish - this->_M_impl._M_start); }
[...]
1046: 	return *(this->_M_impl._M_start + __n);
[...]
1169:       { return _M_data_ptr(this->_M_impl._M_start); }
[...]
1605: 	this->_M_impl._M_finish =
[...]
1769: 	if (__n > _S_max_size(_Tp_alloc_type(__a)))
1770: 	  __throw_length_error(
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/refwrap.h: 338 - 338
--------------------------------------------------------------------------------

338:       { return *_M_data; }
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_algobase.h: 911 - 912
--------------------------------------------------------------------------------

911:       for (; __first != __last; ++__first)
912: 	*__first = __value;
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_uninitialized.h: 687 - 687
--------------------------------------------------------------------------------

687: 	  for (; __n > 0; --__n, (void) ++__cur)
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Drivers/miniqmc.cpp: 411 - 475
--------------------------------------------------------------------------------

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();
[...]
475:         ecp.evaluate(els, wavefunction);
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/unique_ptr.h: 173 - 173
--------------------------------------------------------------------------------

173:       pointer    _M_ptr() const { return std::get<0>(_M_t); }
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVectorTensorOps.h: 77 - 79
--------------------------------------------------------------------------------

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]);
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/alloc_traits.h: 261 - 261
--------------------------------------------------------------------------------

261: 	  ::new((void*)__p) _Tp(std::forward<_Args>(__args)...);
/beegfs/hackathon/users/eoseret/qaas_runs/170-855-3059/intel/miniqmc/build/miniqmc/src/Drivers/NonLocalPP.hpp: 104 - 111
--------------------------------------------------------------------------------

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]);
