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Bugfix: Isotope and boundary scattering terms #208

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merged 11 commits into from
Jan 3, 2024
Merged

Bugfix: Isotope and boundary scattering terms #208

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48df779
Update installation.rst
jcoulter12 Dec 7, 2023
d81b93b
minor fix to allow for reading in very large (~200GB) elph files with…
jcoulter12 Dec 29, 2023
ae17b3a
add the boundary scattering bug fix found by @MSimoncelli
jcoulter12 Dec 29, 2023
56e2cee
Merge remote-tracking branch 'origin/minorFixes' into isotopeFix
jcoulter12 Dec 29, 2023
f4d5386
Merge remote-tracking branch 'origin/develop' into isotopeFix
jcoulter12 Jan 1, 2024
d120fba
update instructions in localBuildAndTest.sh
jcoulter12 Jan 2, 2024
851cdb1
update test files to reflext isotope scattering change
jcoulter12 Jan 2, 2024
6cf9658
more comments in the local build and test script
jcoulter12 Jan 2, 2024
b0518da
[ci skip] set matrix symmetrization to again default to true, now tha…
jcoulter12 Jan 2, 2024
fb77fc4
actually apply the isotope scattering fix
jcoulter12 Jan 2, 2024
c9aa8bb
update a few more reference files to match the isotope fix
jcoulter12 Jan 3, 2024
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actually apply the isotope scattering fix
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@jcoulter12
jcoulter12 committed Jan 2, 2024
commit fb77fc4934a9ff458d00514f17c9089928b4b373
12 changes: 6 additions & 6 deletions src/bte/ph_scattering.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -726,7 +726,7 @@ void PhScatteringMatrix::builder(VectorBTE *linewidth,
linewidth->operator()(iCalc, 0, iBte1) += rateIso;
}
if (is1 != is2Irr) {
theMatrix(iMat1, iMat2) +=
theMatrix(iMat1, iMat2) -=
rotation.inverse()(i, j) * rateIso;
}
}
Expand All @@ -735,13 +735,12 @@ void PhScatteringMatrix::builder(VectorBTE *linewidth,
} else {
if (theMatrix.indicesAreLocal(iBte1, iBte2)) {
linewidth->operator()(iCalc, 0, iBte1) += rateIso;
theMatrix(iBte1, iBte2) -= rateIso;
}
theMatrix(iBte1, iBte2) += rateIso;
}

} else if (switchCase == 1) { // case of matrix-vector multiplication
for (unsigned int iInput = 0; iInput < inPopulations.size();
iInput++) {
for (unsigned int iInput = 0; iInput < inPopulations.size(); iInput++) {

// here we rotate the populations from the irreducible point
Eigen::Vector3d inPopRot;
Expand All @@ -754,9 +753,10 @@ void PhScatteringMatrix::builder(VectorBTE *linewidth,
}
for (int i : {0, 1, 2}) {
if (is1 != is2Irr) {
outPopulations[iInput](iCalc, i, iBte1) +=
// off diagonals
outPopulations[iInput](iCalc, i, iBte1) -=
rateIso * inPopRot(i);
}
} // diagonals
outPopulations[iInput](iCalc, i, iBte1) +=
rateIso * inPopulations[iInput](iCalc, i, iBte1);
}
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