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Fix precision mishandling and more clang warning #2375

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merged 3 commits into from
Apr 10, 2020
Merged

Fix precision mishandling and more clang warning #2375

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9f2915f
More clang warning fix.
ye-luo Apr 10, 2020
1c27975
Fix bugs due to precision mishandling
ye-luo Apr 10, 2020
042a657
Merge branch 'develop' into house-keeping
prckent Apr 10, 2020
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2 changes: 1 addition & 1 deletion src/LongRange/EwaldHandler.cpp
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Expand Up @@ -131,7 +131,7 @@ EwaldHandler::mRealType EwaldHandler::evaluate_vlr_k(mRealType k)
return uk;
}

EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, const std::vector<int>& kshell,
EwaldHandler::mRealType EwaldHandler::evaluate_slab(pRealType z, const std::vector<int>& kshell,
const pComplexType* restrict eikr_i,
const pComplexType* restrict eikr_j)
{
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4 changes: 2 additions & 2 deletions src/LongRange/EwaldHandler.h
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Expand Up @@ -99,10 +99,10 @@ class EwaldHandler : public LRHandlerBase

/** evaluate k-dependent
*/
mRealType evaluate_slab(mRealType z,
mRealType evaluate_slab(pRealType z,
const std::vector<int>& kshell,
const pComplexType* restrict rk1,
const pComplexType* restrict rk2);
const pComplexType* restrict rk2) override;

/** evaluate k=0 term at z
* @param z distance in the slab direction
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4 changes: 2 additions & 2 deletions src/LongRange/EwaldHandler3D.h
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Expand Up @@ -124,7 +124,7 @@ class EwaldHandler3D : public LRHandlerBase
}

//This returns the stress derivative of Fk, except for the explicit volume dependence. The explicit volume dependence is factored away into V.
inline SymTensor<mRealType, OHMMS_DIM> evaluateLR_dstrain(TinyVector<mRealType, OHMMS_DIM> k, mRealType kmag)
inline SymTensor<mRealType, OHMMS_DIM> evaluateLR_dstrain(TinyVector<pRealType, OHMMS_DIM> k, pRealType kmag) override
{
SymTensor<mRealType, OHMMS_DIM> deriv_tensor = 0;

Expand All @@ -143,7 +143,7 @@ class EwaldHandler3D : public LRHandlerBase
}


inline SymTensor<mRealType, OHMMS_DIM> evaluateSR_dstrain(TinyVector<mRealType, OHMMS_DIM> r, mRealType rmag)
inline SymTensor<mRealType, OHMMS_DIM> evaluateSR_dstrain(TinyVector<pRealType, OHMMS_DIM> r, pRealType rmag) override
{
SymTensor<mRealType, OHMMS_DIM> deriv_tensor = 0;

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