/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_construct.h: 119 - 119
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119:       ::new((void*)__p) _Tp(std::forward<_Args>(__args)...);
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/Numerics/PETE/OperatorTags.h: 43 - 63
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43:     return (a + b);
[...]
63:     return (a * b);
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/ext/new_allocator.h: 111 - 147
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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
146: #if __cpp_sized_deallocation
147: 			  , __t * sizeof(_Tp)
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/Particle/ParticleSet.h: 277 - 277
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277:   inline size_t getTotalNum() const { return TotalNum; }
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_vector.h: 98 - 1770
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98: 	: _M_start(), _M_finish(), _M_end_of_storage()
[...]
335: 	_M_deallocate(_M_impl._M_start,
336: 		      _M_impl._M_end_of_storage - _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;
[...]
919:       { return size_type(this->_M_impl._M_finish - this->_M_impl._M_start); }
[...]
1046: 	return *(this->_M_impl._M_start + __n);
[...]
1064: 	return *(this->_M_impl._M_start + __n);
[...]
1605: 	this->_M_impl._M_finish =
[...]
1769: 	if (__n > _S_max_size(_Tp_alloc_type(__a)))
1770: 	  __throw_length_error(
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVectorTensorOps.h: 77 - 79
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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/178-654-6841/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 48 - 229
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48:     if (n)
[...]
210:     if (nAllocated)
[...]
229:     return X[i];
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_algobase.h: 911 - 1115
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911:       for (; __first != __last; ++__first)
[...]
923:       for (; __first != __last; ++__first)
924: 	*__first = __tmp;
[...]
1115:       if (__n <= 0)
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/QMCWaveFunctions/WaveFunction.h: 97 - 97
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97:   int get_ei_TableID() const { return ei_TableID; }
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/stl_uninitialized.h: 578 - 602
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578: 	      for (; __n > 0; --__n, (void) ++__cur)
[...]
597: 	  if (__n > 0)
598: 	    {
599: 	      typename iterator_traits<_ForwardIterator>::value_type* __val
600: 		= std::__addressof(*__first);
601: 	      std::_Construct(__val);
602: 	      ++__first;
/usr/lib/gcc/x86_64-redhat-linux/11/../../../../include/c++/11/bits/unique_ptr.h: 173 - 173
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173:       pointer    _M_ptr() const { return std::get<0>(_M_t); }
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/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/178-654-6841/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVector.h: 61 - 170
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61:     for (size_t d = 0; d < D; ++d)
62:       X[d] = T(0);
[...]
145:       X[i] = base[i * offset];
[...]
170:   inline const Type_t& operator[](unsigned int i) const { return X[i]; }
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/Utilities/StdRandom.h: 97 - 97
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97:   inline result_type operator()() { return uniform(myRNG); }
/beegfs/hackathon/users/eoseret/qaas_runs_test/178-654-6841/intel/miniqmc/build/miniqmc/src/Drivers/NonLocalPP.hpp: 104 - 139
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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);
136:         }
137:       }
138:     }
139:   }
