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Add PySCF pruning schemes #198

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dc93bc8
Add PySCF grid levels to AtomicGridSizeDefault values
awvwgk Apr 15, 2026
4e3b6bb
Add PySCF pruning schemes
awvwgk Apr 26, 2026
208dde0
Merge branch 'master' into pyscf-grids
awvwgk Apr 30, 2026
5b1ed57
Merge branch 'pyscf-grids' into pyscf-prune
awvwgk Apr 30, 2026
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22 changes: 18 additions & 4 deletions 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)
};

/**
Expand Down Expand Up @@ -69,9 +79,13 @@ enum GauXC_SupportedAlg {

/// High-level specification of pruning schemes for atomic quadratures
enum GauXC_PruningScheme {
GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature
GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4
GauXC_PruningScheme_Treutler ///< The Treutler-Ahlrichs scheme
GauXC_PruningScheme_Unpruned, ///< Unpruned atomic quadrature
GauXC_PruningScheme_Robust, ///< The "Robust" scheme of Psi4
GauXC_PruningScheme_Treutler, ///< The Treutler-Ahlrichs scheme
GauXC_PruningScheme_PySCF_Treutler, ///< The Treutler scheme of PySCF
GauXC_PruningScheme_PySCF_SG1, ///< The SG1 scheme of PySCF
GauXC_PruningScheme_PySCF_NWChem, ///< The NWChem scheme of PySCF
GauXC_PruningScheme_PySCF_SGX ///< The SGX scheme of PySCF
};


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22 changes: 18 additions & 4 deletions include/gauxc/enums.hpp
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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)
};

/**
Expand Down Expand Up @@ -66,9 +76,13 @@ enum class SupportedAlg {

/// High-level specification of pruning schemes for atomic quadratures
enum class PruningScheme {
Unpruned, ///< Unpruned atomic quadrature
Robust, ///< The "Robust" scheme of Psi4
Treutler ///< The Treutler-Ahlrichs scheme
Unpruned, ///< Unpruned atomic quadrature
Robust, ///< The "Robust" scheme of Psi4
Treutler, ///< The Treutler-Ahlrichs scheme
PySCF_Treutler, ///< The Treutler scheme of PySCF
PySCF_SG1, ///< The SG1 scheme of PySCF
PySCF_NWChem, ///< The NWChem scheme of PySCF
PySCF_SGX ///< The SGX scheme of PySCF
};


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12 changes: 12 additions & 0 deletions include/gauxc/grid_factory.hpp
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Expand Up @@ -10,6 +10,7 @@
* See LICENSE.txt for details
*/
#pragma once
#include <gauxc/atom.hpp>
#include <gauxc/grid.hpp>
#include <gauxc/enums.hpp>
#include <integratorxx/composite_quadratures/spherical_quadrature.hpp>
Expand Down Expand Up @@ -62,12 +63,23 @@ PrunedAtomicGridSpecification treutler_pruning_scheme(
UnprunedAtomicGridSpecification
);

/// Generate a Pruning specification according to PySCF's Treutler pruning scheme
PrunedAtomicGridSpecification pyscf_treutler_pruning_scheme(
UnprunedAtomicGridSpecification
);

/// Generate a pruning specification from a specificed pruning scheme and
/// an unpruned grid specification
PrunedAtomicGridSpecification create_pruned_spec(
PruningScheme, UnprunedAtomicGridSpecification
);

/// Generate an atom-aware pruning specification from a specified pruning scheme
/// and an unpruned grid specification
PrunedAtomicGridSpecification create_pruned_spec(
PruningScheme, AtomicNumber, UnprunedAtomicGridSpecification
);

using atomic_grid_variant =
std::variant<UnprunedAtomicGridSpecification,
PrunedAtomicGridSpecification>;
Expand Down
9 changes: 6 additions & 3 deletions include/gauxc/molgrid/defaults.hpp
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Expand Up @@ -18,6 +18,8 @@ namespace GauXC {
double slater_radius_64(AtomicNumber);
double slater_radius_30(AtomicNumber);
double clementi_radius_67(AtomicNumber);
double pyscf_slater_radius_64(AtomicNumber);
double pyscf_gill_radius_93(AtomicNumber);
double uff_radius_103(AtomicNumber);
double default_atomic_radius(AtomicNumber);

Expand All @@ -41,9 +43,10 @@ namespace GauXC {

template <typename... Args>
inline static atomic_grid_variant
create_default_pruned_grid_spec( PruningScheme scheme, Args&&... args ) {
return create_pruned_spec( scheme,
create_default_unpruned_grid_spec(std::forward<Args>(args)...)
create_default_pruned_grid_spec( PruningScheme scheme, AtomicNumber Z,
Args&&... args ) {
return create_pruned_spec( scheme, Z,
create_default_unpruned_grid_spec(Z, std::forward<Args>(args)...)
);
}

Expand Down
48 changes: 48 additions & 0 deletions src/atomic_radii.cxx
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Expand Up @@ -349,4 +349,52 @@ double uff_radius_103(AtomicNumber _Z) {
}
return radius_uff_list[Z-1] * RADIUS_UFF_SCALING / DDX_BOHR_TO_ANGSTROM;
}

/// PySCF's Bragg-Slater radii from JCP 41, 3199 (1964); DOI:10.1063/1.1725697.
/// Only elements different from Slater-64 are overridden here.
double pyscf_slater_radius_64(AtomicNumber _Z) {
auto Z = _Z.get();
if( Z >= 96 && Z <= 130 ) return pm_to_bohr(175.);

switch(Z) {
case 1: /* H */ return pm_to_bohr(35. );
case 2: /* He */ return pm_to_bohr(140.);
case 10: /* Ne */ return pm_to_bohr(150.);
case 18: /* Ar */ return pm_to_bohr(180.);
case 36: /* Kr */ return pm_to_bohr(190.);
case 54: /* Xe */ return pm_to_bohr(210.);
case 85: /* At */ return pm_to_bohr(145.);
case 86: /* Rn */ return pm_to_bohr(210.);
case 87: /* Fr */ return pm_to_bohr(180.);
default: return slater_radius_64(_Z);
}
}

/// PySCF's SG1 radii from
/// P.M.W. Gill, B.G. Johnson, J.A. Pople, Chem. Phys. Letters 209 (1993) 506-512
double pyscf_gill_radius_93(AtomicNumber _Z) {
auto Z = _Z.get();
switch(Z) {
case 1: /* H */ return 1.0000;
case 2: /* He */ return 0.5882;
case 3: /* Li */ return 3.0769;
case 4: /* Be */ return 2.0513;
case 5: /* B */ return 1.5385;
case 6: /* C */ return 1.2308;
case 7: /* N */ return 1.0256;
case 8: /* O */ return 0.8791;
case 9: /* F */ return 0.7692;
case 10: /* Ne */ return 0.6838;
case 11: /* Na */ return 4.0909;
case 12: /* Mg */ return 3.1579;
case 13: /* Al */ return 2.5714;
case 14: /* Si */ return 2.1687;
case 15: /* P */ return 1.8750;
case 16: /* S */ return 1.6514;
case 17: /* Cl */ return 1.4754;
case 18: /* Ar */ return 1.3333;
default: return -1.;
}
}

}
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