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Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase

This commit is contained in:
jnkim 2017-09-27 08:47:46 -07:00
parent 61071f022a e00888d121
commit e77437d09a
5 changed files with 7 additions and 8 deletions
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1
src/OhmmsPETE/OhmmsVector.h
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@ -182,6 +182,7 @@ private:
mAllocator.deallocate(X,nAllocated);
}
X=mAllocator.allocate(n);
std::fill_n(X, n, T());
nLocal=n;
nAllocated=n;
}

2
src/Particle/ParticleSet.cpp
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@ -119,8 +119,6 @@ ParticleSet::~ParticleSet()
void ParticleSet::create(int numPtcl)
{
resize(numPtcl);
GroupID=0;
R=RealType(0);
}
void ParticleSet::create(const std::vector<int>& agroup)

2
src/QMCWaveFunctions/Jastrow/BsplineFunctor.h
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@ -661,7 +661,7 @@ BsplineFunctor<T>::evaluateV(const int iStart, const int iEnd,
}
real_type d = 0.0;
#pragma simd reduction (+:d )
#pragma omp simd reduction (+:d)
for ( int jat = 0; jat < iCount; jat++ ) {
real_type r = distArrayCompressed[jat];
r *= DeltaRInv;

6
src/QMCWaveFunctions/lcao/LCAOrbitalSet.h
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@ -197,9 +197,9 @@ namespace qmcplusplus
myBasisSet->evaluateVGL(P,iat,Temp,curpos);
Product_ABt(Temp,C,Tempv);
simd::copy_n(Tempv.data(0),OrbitalSetSize,logdet[i]);
const auto restrict gx=Tempv.data(1);
const auto restrict gy=Tempv.data(2);
const auto restrict gz=Tempv.data(3);
const ValueType* restrict gx=Tempv.data(1);
const ValueType* restrict gy=Tempv.data(2);
const ValueType* restrict gz=Tempv.data(3);
for(size_t j=0; j<OrbitalSetSize; j++)
{
dlogdet[i][j][0]=gx[j];

4
src/QMCWaveFunctions/lcao/MultiQuinticSpline1D.h
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@ -44,7 +44,7 @@ struct MultiQuinticSpline1D
* Coeffs[6*spline_points][num_splines]
*/
grid_type* m_grid;
Matrix<value_type> *Coeffs;
Matrix<value_type, aligned_allocator<value_type> > *Coeffs;
aligned_vector<value_type> first_deriv;
MultiQuinticSpline1D():own_spline(false),m_grid(nullptr),Coeffs(nullptr){}
@ -148,7 +148,7 @@ struct MultiQuinticSpline1D
{
spline_order=order;
num_splines=norbs;
Coeffs=new Matrix<value_type>((order+1)*m_grid->size(),getAlignedSize<T>(norbs));
Coeffs=new Matrix<value_type, aligned_allocator<value_type> >((order+1)*m_grid->size(),getAlignedSize<T>(norbs));
first_deriv.resize(num_splines);
own_spline=true;
}