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Add PySCF grid levels to AtomicGridSizeDefault values #194

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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 ///< Treutlet-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)
};

/**
Expand Down
64 changes: 64 additions & 0 deletions src/molgrid_defaults.cxx
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Original file line number Diff line number Diff line change
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) );

Expand Down
252 changes: 252 additions & 0 deletions tests/molgrid_test.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -219,6 +219,258 @@ TEST_CASE("MolGrid Defaults", "[molgrid]") {
}
}

SECTION("PySCF0 Grid Size") {
int64_t refgr[] = { -1,
10, 10 ,
15, 15, 15, 15, 15, 15, 15, 15 ,
20, 20, 20, 20, 20, 20, 20, 20,
30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 35, 35,
35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35,
40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40,
50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50
};
int64_t refga[] = { -1,
50, 50 ,
86, 86, 86, 86, 86, 86, 86, 86 ,
110, 110, 110, 110, 110, 110, 110, 110,
110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110,
110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110,
110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110,
110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF0 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF1 Grid Size") {
int64_t refgr[] = { -1,
30, 30 ,
40, 40, 40, 40, 40, 40, 40, 40 ,
50, 50, 50, 50, 50, 50, 50, 50,
60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 65, 65,
65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65,
70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70,
75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75
};
int64_t refga[] = { -1,
110, 110 ,
194, 194, 194, 194, 194, 194, 194, 194 ,
194, 194, 194, 194, 194, 194, 194, 194,
194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194,
194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194,
194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194,
194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194, 194
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF1 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF2 Grid Size") {
int64_t refgr[] = { -1,
40, 40 ,
60, 60, 60, 60, 60, 60, 60, 60 ,
65, 65, 65, 65, 65, 65, 65, 65,
75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 80, 80,
80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80,
85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85,
90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90
};
int64_t refga[] = { -1,
194, 194 ,
302, 302, 302, 302, 302, 302, 302, 302 ,
302, 302, 302, 302, 302, 302, 302, 302,
302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302,
302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302,
302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302,
302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302, 302
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF2 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF3 Grid Size") {
int64_t refgr[] = { -1,
50, 50 ,
75, 75, 75, 75, 75, 75, 75, 75 ,
80, 80, 80, 80, 80, 80, 80, 80,
90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 95, 95,
95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95,
100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100,
105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105
};
int64_t refga[] = { -1,
302, 302 ,
302, 302, 302, 302, 302, 302, 302, 302 ,
434, 434, 434, 434, 434, 434, 434, 434,
434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434,
434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434,
434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434,
434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434, 434
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF3 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF4 Grid Size") {
int64_t refgr[] = { -1,
60, 60 ,
90, 90, 90, 90, 90, 90, 90, 90 ,
95, 95, 95, 95, 95, 95, 95, 95,
105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 110, 110,
110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110,
115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115,
120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120
};
int64_t refga[] = { -1,
434, 434 ,
590, 590, 590, 590, 590, 590, 590, 590 ,
590, 590, 590, 590, 590, 590, 590, 590,
590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590,
590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590,
590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590,
590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590, 590
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF4 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF5 Grid Size") {
int64_t refgr[] = { -1,
70, 70 ,
105, 105, 105, 105, 105, 105, 105, 105 ,
110, 110, 110, 110, 110, 110, 110, 110,
120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 125, 125,
125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125,
130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130,
135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135
};
int64_t refga[] = { -1,
590, 590 ,
770, 770, 770, 770, 770, 770, 770, 770 ,
770, 770, 770, 770, 770, 770, 770, 770,
770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770,
770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770,
770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770,
770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770, 770
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF5 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF6 Grid Size") {
int64_t refgr[] = { -1,
80, 80 ,
120, 120, 120, 120, 120, 120, 120, 120 ,
125, 125, 125, 125, 125, 125, 125, 125,
135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 140, 140,
140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140,
145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145,
150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150
};
int64_t refga[] = { -1,
770, 770 ,
974, 974, 974, 974, 974, 974, 974, 974 ,
974, 974, 974, 974, 974, 974, 974, 974,
974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974,
974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974,
974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974,
974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974, 974
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF6 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF7 Grid Size") {
int64_t refgr[] = { -1,
90, 90 ,
135, 135, 135, 135, 135, 135, 135, 135 ,
140, 140, 140, 140, 140, 140, 140, 140,
150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 150, 155, 155,
155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155,
160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160,
165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165
};
int64_t refga[] = { -1,
974, 974 ,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202 ,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF7 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF8 Grid Size") {
int64_t refgr[] = { -1,
100, 100 ,
150, 150, 150, 150, 150, 150, 150, 150 ,
155, 155, 155, 155, 155, 155, 155, 155,
165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 170, 170,
170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170, 170,
175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175, 175,
180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180
};
int64_t refga[] = { -1,
1202, 1202 ,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202 ,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202,
1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202, 1202
};
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF8 );
REQUIRE( gr.get() == refgr[Z] );
REQUIRE( ga.get() == refga[Z] );
}
}

SECTION("PySCF9 Grid Size") {
for(auto Z = 1; Z < 119; ++Z) {
auto [gr, ga] = default_grid_size( AtomicNumber(Z), RadialQuad::MuraKnowles,
AtomicGridSizeDefault::PySCF9 );
REQUIRE( gr.get() == 200 );
REQUIRE( ga.get() == 1454 );
}
}

}


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