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[WIP] Anisotropic Ewald code #2182

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[WIP] Anisotropic Ewald code #2182

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5a0ff83
add anisotropic ewald code
jtkrogel Jan 3, 2020
5415831
remove commented code
jtkrogel Jan 3, 2020
1c927f0
fix typos in comments
jtkrogel Jan 3, 2020
fd926a2
add namespace, const, and light function docs
jtkrogel Jan 6, 2020
f9db5f4
split off cpp file for EwaldRef
jtkrogel Jan 6, 2020
8b06e0a
comparing aniso and qmcpack ewald
jtkrogel Jan 6, 2020
00ef7f7
merge with develop
jtkrogel Jan 7, 2020
51a77f7
start optimized ewald
jtkrogel Jan 8, 2020
634e8c7
cleanup state machine
jtkrogel Jan 9, 2020
1aa8058
rename functions
jtkrogel Jan 9, 2020
9162af3
add SR and LR error bounds
jtkrogel Jan 13, 2020
3ef40f0
add search to enforce bounds
jtkrogel Jan 13, 2020
d55eeba
enable accuracy vs time comparisons
jtkrogel Jan 13, 2020
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6 changes: 3 additions & 3 deletions src/QMCHamiltonians/EwaldRef.h
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Original file line number Diff line number Diff line change
Expand Up @@ -280,7 +280,7 @@ real_t madelungSum(const RealMat& a, real_t tol = 1e-10)
real_t kconst = -1. / (4 * std::pow(kconv, 2));
real_t kfactor = 4 * M_PI / volume;

// Create real-/k-space fuctors for terms within the sums in formula 7
// Create real-/k-space functors for terms within the sums in formula 7
RspaceMadelungTerm rfunc(a, rconst);
KspaceMadelungTerm kfunc(b, kconst, kfactor);

Expand Down Expand Up @@ -340,7 +340,7 @@ real_t ewaldSum(const RealVec& r, const RealMat& a, real_t tol = 1e-10)
real_t kconst = -std::pow(kconv, 2) / 2;
real_t kfactor = 4 * M_PI / volume;

// Create real-/k-space fuctors for terms within the sums in formula 6
// Create real-/k-space functors for terms within the sums in formula 6
RspaceEwaldTerm rfunc(r, a, rconst);
KspaceEwaldTerm kfunc(r, b, kconst, kfactor);

Expand Down Expand Up @@ -416,7 +416,7 @@ real_t ewaldEnergy(const RealMat& a, const PosArray& R, const ChargeArray& Q, re

#pragma omp parallel for reduction(+ : ve)
for(size_t n=0; n<Npairs; ++n)
ve += qq[n]*ewaldSum(rr[n],a,tol/qq[n]);
ve += qq[n]*ewaldSum(rr[n],a,tol/qq[n]/Npairs);

@ye-luo ye-luo Jan 4, 2020

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If possible, please run clang-format on both files.

@jtkrogel jtkrogel Jan 6, 2020

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Not time efficient. I'm waiting for the automatic part of #794 to be implemented.

@grahamlopez grahamlopez Jan 6, 2020

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The automatic part has been implemented; see https://github.com/QMCPACK/qmcpack/wiki/Source-formatting

This was a decision made as a project to not have a robot do formatting without supervision, but to provide various methods for different workflow preferences that everyone can choose for themselves, from assisted manual to full automatic.

}

return ve;
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