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Add PySCF grid levels to AtomicGridSizeDefault values #194

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Add PySCF grid levels to AtomicGridSizeDefault values #194

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dc93bc8
Add PySCF grid levels to AtomicGridSizeDefault values
awvwgk Apr 15, 2026
208dde0
Merge branch 'master' into pyscf-grids
awvwgk Apr 30, 2026
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12 changes: 11 additions & 1 deletion include/gauxc/c/enums.h
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Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,17 @@ enum GauXC_AtomicGridSizeDefault {
GauXC_AtomicGridSizeDefault_UltraFineGrid, ///< Ultrafine grid (appropriate accuracy)
GauXC_AtomicGridSizeDefault_SuperFineGrid, ///< Superfine grid (most accurate)
GauXC_AtomicGridSizeDefault_GM3, ///< Treutler-Ahlrichs GM3
GauXC_AtomicGridSizeDefault_GM5 ///< Treutler-Ahlrichs GM5
GauXC_AtomicGridSizeDefault_GM5, ///< Treutler-Ahlrichs GM5
GauXC_AtomicGridSizeDefault_PySCF0, ///< PySCF default level 0
GauXC_AtomicGridSizeDefault_PySCF1, ///< PySCF default level 1
GauXC_AtomicGridSizeDefault_PySCF2, ///< PySCF default level 2 (angular points ~ fine grid)
GauXC_AtomicGridSizeDefault_PySCF3, ///< PySCF default level 3
GauXC_AtomicGridSizeDefault_PySCF4, ///< PySCF default level 4 (radial points ~ fine grid, angular points ~ ultrafine grid)
GauXC_AtomicGridSizeDefault_PySCF5, ///< PySCF default level 5
GauXC_AtomicGridSizeDefault_PySCF6, ///< PySCF default level 6 (radial points ~ ultrafine grid, angular points ~ superfine grid)
GauXC_AtomicGridSizeDefault_PySCF7, ///< PySCF default level 7
GauXC_AtomicGridSizeDefault_PySCF8, ///< PySCF default level 8
GauXC_AtomicGridSizeDefault_PySCF9 ///< PySCF default level 9 (radial points ~ superfine grid)
};

/**
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12 changes: 11 additions & 1 deletion include/gauxc/enums.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,17 @@ enum class AtomicGridSizeDefault {
UltraFineGrid, ///< Ultrafine grid (appropriate accuracy)
SuperFineGrid, ///< Superfine grid (most accurate)
GM3, ///< Treutler-Ahlrichs GM3
GM5 ///< Treutler-Ahlrichs GM5
GM5, ///< Treutler-Ahlrichs GM5
PySCF0, ///< PySCF default level 0
PySCF1, ///< PySCF default level 1
PySCF2, ///< PySCF default level 2 (angular points ~ fine grid)
PySCF3, ///< PySCF default level 3
PySCF4, ///< PySCF default level 4 (radial points ~ fine grid, angular points ~ ultrafine grid)
PySCF5, ///< PySCF default level 5
PySCF6, ///< PySCF default level 6 (radial points ~ ultrafine grid, angular points ~ superfine grid)
PySCF7, ///< PySCF default level 7
PySCF8, ///< PySCF default level 8
PySCF9 ///< PySCF default level 9 (radial points ~ superfine grid)
};

/**
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64 changes: 64 additions & 0 deletions src/molgrid_defaults.cxx
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Expand Up @@ -15,6 +15,40 @@

namespace GauXC {

namespace detail {

inline RadialSize get_pyscf_radial_size( AtomicNumber Z, int level ) {
if (level < 0 || level > 8)
GAUXC_GENERIC_EXCEPTION("Invalid PySCF grid level: " + std::to_string(level) + ". Valid levels are 0-8.");

if ( Z.get() <= 2 ) {
if (level == 0) return RadialSize( 10 );
return RadialSize( 20 + 10*level ); // ..., 30, 40, 50, ...
} else if ( Z.get() <= 10 ) {
if (level == 0) return RadialSize( 15 );
if (level == 1) return RadialSize( 40 );
return RadialSize( 30 + 15 * level ); // ..., 60, 75, 90, ...
} else if ( Z.get() <= 18 ) {
if (level == 0) return RadialSize( 20 );
return RadialSize( 35 + 15 * level ); // ..., 50, 65, 80, ...
} else if ( Z.get() <= 36 ) {
if (level == 0) return RadialSize( 30 );
return RadialSize( 45 + 15 * level ); // ..., 60, 75, 90, ...
} else if ( Z.get() <= 54 ) {
if (level == 0) return RadialSize( 35 );
return RadialSize( 50 + 15 * level ); // ..., 65, 80, 95, ...
} else if ( Z.get() <= 86 ) {
if (level == 0) return RadialSize( 40 );
return RadialSize( 55 + 15 * level ); // ..., 70, 85, 100, ...
} else if ( Z.get() <= 118 ) {
if (level == 0) return RadialSize( 50 );
return RadialSize( 60 + 15 * level ); // ..., 75, 90, 105, ...
} else {
GAUXC_GENERIC_EXCEPTION("Z > 118 Not Supported for PySCF Grid Defaults");
}
}
}

RadialScale default_mk_radial_scaling_factor( AtomicNumber _Z ) {
auto Z = _Z.get();
switch(Z) {
Expand Down Expand Up @@ -117,6 +151,36 @@ std::tuple<RadialSize,AngularSize>
case AtomicGridSizeDefault::GM5:
return std::make_tuple( RadialSize(50), AngularSize(302) );

case AtomicGridSizeDefault::PySCF0:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 0), Z.get() <= 2 ? AngularSize(50) : (Z.get() <= 10 ? AngularSize(86) : AngularSize(110)));

case AtomicGridSizeDefault::PySCF1:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 1), Z.get() <= 2 ? AngularSize(110) : AngularSize(194));

case AtomicGridSizeDefault::PySCF2:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 2), Z.get() <= 2 ? AngularSize(194) : AngularSize(302));

case AtomicGridSizeDefault::PySCF3:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 3), Z.get() <= 10 ? AngularSize(302) : AngularSize(434));

case AtomicGridSizeDefault::PySCF4:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 4), Z.get() <= 2 ? AngularSize(434) : AngularSize(590));

case AtomicGridSizeDefault::PySCF5:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 5), Z.get() <= 2 ? AngularSize(590) : AngularSize(770));

case AtomicGridSizeDefault::PySCF6:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 6), Z.get() <= 2 ? AngularSize(770) : AngularSize(974));

case AtomicGridSizeDefault::PySCF7:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 7), Z.get() <= 2 ? AngularSize(974) : AngularSize(1202));

case AtomicGridSizeDefault::PySCF8:
return std::make_tuple( detail::get_pyscf_radial_size(Z, 8), AngularSize(1202));

case AtomicGridSizeDefault::PySCF9:
return std::make_tuple( RadialSize(200), AngularSize(1454) );

case AtomicGridSizeDefault::FineGrid:
return std::make_tuple( RadialSize(75), AngularSize(302) );

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20 changes: 20 additions & 0 deletions tests/c_api_test.cxx
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Expand Up @@ -126,6 +126,26 @@ TEST_CASE("C-API Enum Correspondence", "[c-api]") {
== static_cast<int>(GauXC_AtomicGridSizeDefault_GM3));
CHECK(static_cast<int>(AtomicGridSizeDefault::GM5)
== static_cast<int>(GauXC_AtomicGridSizeDefault_GM5));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF0)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF0));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF1)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF1));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF2)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF2));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF3)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF3));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF4)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF4));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF5)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF5));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF6)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF6));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF7)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF7));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF8)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF8));
CHECK(static_cast<int>(AtomicGridSizeDefault::PySCF9)
== static_cast<int>(GauXC_AtomicGridSizeDefault_PySCF9));
}

// --- XCWeightAlg ---
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