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Reorder derivative test functions in collocation_host.hpp #164

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Merged
wavefunction91 merged 2 commits into from
Dec 3, 2025
Merged

Reorder derivative test functions in collocation_host.hpp #164

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Copilot Nov 27, 2025
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Reorder functions in collocation_host.hpp: deriv2 before deriv3
Copilot Nov 27, 2025
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116 changes: 58 additions & 58 deletions tests/collocation_host.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -175,6 +175,64 @@ void test_host_collocation_deriv1( const BasisSet<double>& basis, const std::str

}

void test_host_collocation_deriv2( const BasisSet<double>& basis, const std::string& filename) {



std::vector<ref_collocation_data> ref_data;
read_collocation_data(ref_data, filename);

for( auto& d : ref_data ) {

const auto npts = d.pts.size();
const auto nbf = d.eval.size() / npts;

const auto& mask = d.mask;
const auto& pts = d.pts;

std::vector<double> eval ( nbf * npts ),
deval_x( nbf * npts ),
deval_y( nbf * npts ),
deval_z( nbf * npts ),
d2eval_xx( nbf * npts ),
d2eval_xy( nbf * npts ),
d2eval_xz( nbf * npts ),
d2eval_yy( nbf * npts ),
d2eval_yz( nbf * npts ),
d2eval_zz( nbf * npts );


gau2grid_collocation_hessian( npts, mask.size(), nbf,
pts.data()->data(), basis, mask.data(), eval.data(),
deval_x.data(), deval_y.data(), deval_z.data(),
d2eval_xx.data(), d2eval_xy.data(), d2eval_xz.data(),
d2eval_yy.data(), d2eval_yz.data(), d2eval_zz.data() );

for( auto i = 0; i < npts * nbf; ++i )
CHECK( eval[i] == Approx( d.eval[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_x[i] == Approx( d.deval_x[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_y[i] == Approx( d.deval_y[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_z[i] == Approx( d.deval_z[i] ) );

for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xx[i] == Approx( d.d2eval_xx[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xy[i] == Approx( d.d2eval_xy[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xz[i] == Approx( d.d2eval_xz[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_yy[i] == Approx( d.d2eval_yy[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_yz[i] == Approx( d.d2eval_yz[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_zz[i] == Approx( d.d2eval_zz[i] ) );
}

}

void test_host_collocation_deriv3( const BasisSet<double>& basis, const std::string& filename) {

std::vector<ref_collocation_data> ref_data;
Expand Down Expand Up @@ -248,62 +306,4 @@ void test_host_collocation_deriv3( const BasisSet<double>& basis, const std::str
CHECK( d3eval_lapl_z[i] == Approx( d.d3eval_lapl_z[i] ) );
}
}

void test_host_collocation_deriv2( const BasisSet<double>& basis, const std::string& filename) {



std::vector<ref_collocation_data> ref_data;
read_collocation_data(ref_data, filename);

for( auto& d : ref_data ) {

const auto npts = d.pts.size();
const auto nbf = d.eval.size() / npts;

const auto& mask = d.mask;
const auto& pts = d.pts;

std::vector<double> eval ( nbf * npts ),
deval_x( nbf * npts ),
deval_y( nbf * npts ),
deval_z( nbf * npts ),
d2eval_xx( nbf * npts ),
d2eval_xy( nbf * npts ),
d2eval_xz( nbf * npts ),
d2eval_yy( nbf * npts ),
d2eval_yz( nbf * npts ),
d2eval_zz( nbf * npts );


gau2grid_collocation_hessian( npts, mask.size(), nbf,
pts.data()->data(), basis, mask.data(), eval.data(),
deval_x.data(), deval_y.data(), deval_z.data(),
d2eval_xx.data(), d2eval_xy.data(), d2eval_xz.data(),
d2eval_yy.data(), d2eval_yz.data(), d2eval_zz.data() );

for( auto i = 0; i < npts * nbf; ++i )
CHECK( eval[i] == Approx( d.eval[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_x[i] == Approx( d.deval_x[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_y[i] == Approx( d.deval_y[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( deval_z[i] == Approx( d.deval_z[i] ) );

for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xx[i] == Approx( d.d2eval_xx[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xy[i] == Approx( d.d2eval_xy[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_xz[i] == Approx( d.d2eval_xz[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_yy[i] == Approx( d.d2eval_yy[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_yz[i] == Approx( d.d2eval_yz[i] ) );
for( auto i = 0; i < npts * nbf; ++i )
CHECK( d2eval_zz[i] == Approx( d.d2eval_zz[i] ) );
}

}
#endif