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Initial control-loop setup. Unit tests for MAPE and RMSE added.

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Note: computeStats function is not working correctly yet.
This commit is contained in:
rastogi 2025-09-01 12:54:24 +02:00 committed by Max Lübke
parent 858da525d7
commit 58ad215a18
1 changed files with 0 additions and 13 deletions
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13
src/Chemistry/MasterFunctions.cpp
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@ -190,14 +190,6 @@ void poet::ChemistryModule::computeStats(const std::vector<double> &pqc_vector,
double pqc_value = pqc_vector[i * size_per_prop + j];
double sur_value = sur_vector[i * size_per_prop + j];
if (i == 0 && (j % 10000 == 0)) {
std::cout << "i=" << i << ", j=" << j
<< ", idx=" << i * size_per_prop + j
<< ", pqc=" << pqc_value
<< ", sur=" << sur_value
<< std::endl;
}
if (pqc_value != 0)
{
double rel_err = (pqc_value - sur_value) / pqc_value;
@ -211,11 +203,6 @@ if (i == 0 && (j % 10000 == 0)) {
sqr_err_sum += 1.0;
count++;
}
if (pqc_value == 0 && sur_value == 0)
{
}
// else: both cases are zero, skip (no error)
}
if (i == 0)