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Reinstall #5382 (deterministic-diamondC_1x1x1_pp-multi_dmc_sdj-1-1-2-mpc related fixes) #5424

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Merged
ye-luo merged 3 commits into from
Apr 7, 2025
Merged

Reinstall #5382 (deterministic-diamondC_1x1x1_pp-multi_dmc_sdj-1-1-2-mpc related fixes) #5424

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1d71fcc
Inc MPC tol
prckent Apr 6, 2025
dfac5ea
Values from #5382
prckent Apr 7, 2025
3aaaefd
Upgrade type per #5382
prckent Apr 7, 2025
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3 changes: 1 addition & 2 deletions src/Particle/LongRange/tests/test_StructFact.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -62,9 +62,8 @@ TEST_CASE("StructFact", "[lrhandler]")
for (int i = 0; i < ref.groups(); i++)
{
std::complex<QMCTraits::FullPrecRealType> rhok_sum;
std::complex<QMCTraits::FullPrecRealType> rhok_even_sum;
for (int ik = 0; ik < simulation_cell.getKLists().getNumK(); ik++)
rhok_sum += std::complex<QMCTraits::RealType>(sk.rhok_r[i][ik], sk.rhok_i[i][ik]);
rhok_sum += std::complex<QMCTraits::FullPrecRealType>(sk.rhok_r[i][ik], sk.rhok_i[i][ik]);

//std::cout << std::setprecision(14) << rhok_sum << std::endl;
CHECK(ComplexApprox(rhok_sum).epsilon(5e-5) == rhok_sum_ref[i]);
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2 changes: 1 addition & 1 deletion tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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Expand Up @@ -1502,7 +1502,7 @@ if(QMC_MIXED_PRECISION)
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566507 0.000001")
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471")
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10588419 0.00001448")
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905731 0.00000179")
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905471 0.00000179")
list(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
# DMC cycle 3
list(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93222965 0.00001861")
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