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fix an assert in symmetry #2720

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merged 2 commits into from
Jul 20, 2023
Merged

fix an assert in symmetry #2720

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f6f4ac3
fix a too-strict assert
maki49 Jul 12, 2023
68136c6
add #ifdef __DEBUG
maki49 Jul 19, 2023
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14 changes: 10 additions & 4 deletions source/module_cell/module_symmetry/symmetry.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1943,14 +1943,18 @@ void Symmetry::hermite_normal_form(const ModuleBase::Matrix3 &s3, ModuleBase::Ma
{
ModuleBase::TITLE("Symmetry","hermite_normal_form");
// check the non-singularity and integer elements of s
#ifdef __DEBUG
assert(!equal(s3.Det(), 0.0));
auto near_equal = [this] (double x, double y) {return fabs(x-y) < 10*epsilon;};
#endif
auto near_equal = [this](double x, double y) {return fabs(x - y) < 10 * epsilon;};
ModuleBase::matrix s = s3.to_matrix();
for (int i=0;i<3;++i)
for (int j = 0;j < 3;++j)
{
double sij_round = std::round(s(i, j));
#ifdef __DEBUG
assert(near_equal(s(i, j), sij_round));
#endif
s(i, j) = sij_round;
}

Expand Down Expand Up @@ -2041,10 +2045,12 @@ void Symmetry::hermite_normal_form(const ModuleBase::Matrix3 &s3, ModuleBase::Ma
b3.e31=b(2, 0); b3.e32=b(2, 1); b3.e33=b(2, 2);

//check s*b=h
ModuleBase::matrix check_zeros =s3.to_matrix() * b -h;
for (int i=0;i<3;++i)
ModuleBase::matrix check_zeros = s3.to_matrix() * b - h;
#ifdef __DEBUG
for (int i = 0;i < 3;++i)
for(int j=0;j<3;++j)
assert(equal(check_zeros(i, j), 0));
assert(near_equal(check_zeros(i, j), 0));
#endif
return;
}
}