{
  "schema_version": 1,
  "description": "Published distribution for GPU4PySCF FP64 RHF get_jk evaluation workloads on H100.",
  "workload_count": 12,
  "multi_density_workloads": 1,
  "multi_density_n_dm": 2,
  "ao_range": [150, 1000],
  "pin_device_time_range_sec": [0.3, 20.0],
  "sampling_method": "Uniform templates within each scheduled geometry class, then basis and coordinate weights conditioned on sampling_limits. AO and contraction filters conservatively exclude short triple-zeta workloads; multi-density excludes expensive complexes.",
  "sampling_limits": [
    {"basis_family": "cc-pvqz", "geometry_classes": ["chains", "rings", "clusters"], "ao_range": [700, 1000], "max_n_dm": 2},
    {"basis_family": "def2-qzvp", "geometry_classes": ["chains", "rings", "clusters"], "ao_range": [650, 975], "max_n_dm": 2},
    {"basis_family": "def2-qzvp", "geometry_classes": ["complexes"], "ao_range": [650, 700], "max_n_dm": 1},
    {"basis_family": "contracted-qz", "geometry_classes": ["complexes"], "ao_range": [400, 632], "max_n_dm": 1}
  ],
  "elements": ["H", "B", "C", "N", "O", "F", "Mg", "Al", "Si", "P", "S", "Cl", "Ti", "Cr", "Fe", "Ni"],
  "coordinate_systems": [
    {"name": "spherical", "cart": false, "weight": 0.55},
    {"name": "cartesian", "cart": true, "weight": 0.45}
  ],
  "displacement_sigma_angstrom": 0.04,
  "displacement_clip_angstrom": 0.08,
  "density_model": {
    "type": "dense_spd_plus_converged_core",
    "core_weight": 0.7,
    "spd_weight": 0.3,
    "target_overlap_trace": 4.5,
    "target_jk_entry_scale": [1.0, 10.0]
  },
  "basis_families": [
    {
      "name": "cc-pvqz",
      "kind": "builtin",
      "pyscf_basis": "cc-pvqz",
      "max_angular_momentum": "g",
      "weight": 0.43,
      "ao_counts_spherical": {"H": 30, "B": 55, "C": 55, "N": 55, "O": 55, "F": 55, "Al": 59, "Si": 59, "P": 59, "S": 59, "Cl": 59},
      "ao_counts_cartesian": {"H": 35, "B": 70, "C": 70, "N": 70, "O": 70, "F": 70, "Al": 74, "Si": 74, "P": 74, "S": 74, "Cl": 74}
    },
    {
      "name": "def2-qzvp",
      "kind": "builtin",
      "pyscf_basis": "def2-qzvp",
      "max_angular_momentum": "g",
      "weight": 0.40,
      "ao_counts_spherical": {"H": 30, "B": 57, "C": 57, "N": 57, "O": 57, "F": 57, "Mg": 70, "Al": 70, "Si": 70, "P": 70, "S": 70, "Cl": 70, "Ti": 84, "Cr": 84, "Fe": 84, "Ni": 84},
      "ao_counts_cartesian": {"H": 35, "B": 72, "C": 72, "N": 72, "O": 72, "F": 72, "Mg": 86, "Al": 86, "Si": 86, "P": 86, "S": 86, "Cl": 86, "Ti": 109, "Cr": 109, "Fe": 109, "Ni": 109}
    },
    {
      "name": "contracted-qz",
      "kind": "heavily_contracted",
      "pyscf_basis": "def2-qzvp",
      "max_angular_momentum": "g",
      "weight": 0.17,
      "ao_counts_spherical": {"H": 20, "B": 36, "C": 36, "N": 36, "O": 36, "F": 36, "Mg": 40, "Al": 40, "Si": 40, "P": 40, "S": 40, "Cl": 40, "Ti": 53, "Cr": 53, "Fe": 53, "Ni": 53},
      "ao_counts_cartesian": {"H": 24, "B": 47, "C": 47, "N": 47, "O": 47, "F": 47, "Mg": 51, "Al": 51, "Si": 51, "P": 51, "S": 51, "Cl": 51, "Ti": 68, "Cr": 68, "Fe": 68, "Ni": 68}
    }
  ],
  "geometry_classes": [
    {
      "name": "chains",
      "weight": 0.25,
      "templates": [
        {
          "id": "chain_c4h10s4",
          "formula": "C4H10S4",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["C", [-4.95, -0.55, 0.20]],
            ["S", [-3.50, 0.60, -0.25]],
            ["C", [-2.05, -0.55, 0.25]],
            ["S", [-0.60, 0.60, -0.20]],
            ["C", [0.85, -0.55, 0.20]],
            ["S", [2.30, 0.60, -0.25]],
            ["C", [3.75, -0.55, 0.25]],
            ["S", [5.20, 0.60, -0.20]],
            ["H", [-5.85, -0.05, 0.60]],
            ["H", [-5.10, -1.45, 0.80]],
            ["H", [-4.80, -0.85, -0.85]],
            ["H", [-2.15, -1.45, 0.85]],
            ["H", [-1.95, -0.85, -0.80]],
            ["H", [0.75, -1.45, 0.80]],
            ["H", [0.95, -0.85, -0.85]],
            ["H", [3.65, -1.45, 0.85]],
            ["H", [3.85, -0.85, -0.80]],
            ["H", [6.25, -0.15, 0.25]]
          ]
        },
        {
          "id": "chain_c4f8h2",
          "formula": "C4F8H2",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["C", [-2.05, -0.45, 0.15]],
            ["C", [-0.70, 0.45, -0.15]],
            ["C", [0.70, -0.45, 0.15]],
            ["C", [2.05, 0.45, -0.15]],
            ["H", [-2.95, 0.20, 0.30]],
            ["F", [-2.30, -1.25, -0.90]],
            ["F", [-1.90, -1.20, 1.25]],
            ["F", [-0.85, 1.25, -1.20]],
            ["F", [-0.55, 1.25, 0.90]],
            ["F", [0.55, -1.25, -0.90]],
            ["F", [0.85, -1.25, 1.20]],
            ["F", [1.90, 1.20, -1.25]],
            ["F", [2.30, 1.25, 0.90]],
            ["H", [2.95, -0.20, -0.30]]
          ]
        },
        {
          "id": "chain_si4o3clh9",
          "formula": "Si4O3ClH9",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["Si", [-4.20, -0.50, 0.15]],
            ["O", [-2.80, 0.45, -0.20]],
            ["Si", [-1.40, -0.45, 0.20]],
            ["O", [0.00, 0.50, -0.15]],
            ["Si", [1.40, -0.45, 0.20]],
            ["O", [2.80, 0.45, -0.20]],
            ["Si", [4.20, -0.50, 0.15]],
            ["Cl", [5.95, 0.55, -0.25]],
            ["H", [-5.35, 0.35, 0.50]],
            ["H", [-4.50, -1.55, 1.15]],
            ["H", [-4.00, -1.15, -1.15]],
            ["H", [-1.55, -1.50, 1.20]],
            ["H", [-1.25, -1.10, -1.10]],
            ["H", [1.25, -1.50, 1.20]],
            ["H", [1.55, -1.10, -1.10]],
            ["H", [4.05, -1.55, 1.15]],
            ["H", [4.35, -1.15, -1.15]]
          ]
        }
      ]
    },
    {
      "name": "rings",
      "weight": 0.25,
      "templates": [
        {
          "id": "ring_c6f4cl2",
          "formula": "C6F4Cl2",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["C", [1.40, 0.00, 0.08]],
            ["C", [0.70, 1.21, -0.08]],
            ["C", [-0.70, 1.21, 0.08]],
            ["C", [-1.40, 0.00, -0.08]],
            ["C", [-0.70, -1.21, 0.08]],
            ["C", [0.70, -1.21, -0.08]],
            ["F", [2.75, 0.00, 0.18]],
            ["F", [1.38, 2.38, -0.18]],
            ["Cl", [-1.56, 2.70, 0.22]],
            ["F", [-2.75, 0.00, -0.18]],
            ["F", [-1.38, -2.38, 0.18]],
            ["Cl", [1.56, -2.70, -0.22]]
          ]
        },
        {
          "id": "ring_c3n3s3h3",
          "formula": "C3N3S3H3",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["C", [1.38, 0.00, 0.10]],
            ["N", [0.69, 1.20, -0.10]],
            ["C", [-0.69, 1.20, 0.10]],
            ["N", [-1.38, 0.00, -0.10]],
            ["C", [-0.69, -1.20, 0.10]],
            ["N", [0.69, -1.20, -0.10]],
            ["S", [3.08, 0.00, 0.25]],
            ["S", [-1.54, 2.67, 0.25]],
            ["S", [-1.54, -2.67, 0.25]],
            ["H", [1.22, 2.12, -0.28]],
            ["H", [-2.44, 0.00, -0.28]],
            ["H", [1.22, -2.12, -0.28]]
          ]
        },
        {
          "id": "ring_si3o3f3h3",
          "formula": "Si3O3F3H3",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["Si", [1.72, 0.00, 0.22]],
            ["O", [0.82, 1.42, -0.20]],
            ["Si", [-0.86, 1.49, 0.22]],
            ["O", [-1.64, 0.00, -0.20]],
            ["Si", [-0.86, -1.49, 0.22]],
            ["O", [0.82, -1.42, -0.20]],
            ["F", [2.85, 0.15, 1.38]],
            ["H", [2.42, -0.15, -1.02]],
            ["F", [-1.55, 2.40, 1.38]],
            ["H", [-1.08, 2.18, -1.02]],
            ["F", [-1.30, -2.55, 1.38]],
            ["H", [-1.34, -2.03, -1.02]]
          ]
        }
      ]
    },
    {
      "name": "clusters",
      "weight": 0.25,
      "templates": [
        {
          "id": "cluster_p4o6s2",
          "formula": "P4O6S2",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["P", [1.15, 1.15, 1.15]],
            ["P", [1.15, -1.15, -1.15]],
            ["P", [-1.15, 1.15, -1.15]],
            ["P", [-1.15, -1.15, 1.15]],
            ["O", [1.95, 0.00, 0.00]],
            ["O", [-1.95, 0.00, 0.00]],
            ["O", [0.00, 1.95, 0.00]],
            ["O", [0.00, -1.95, 0.00]],
            ["O", [0.00, 0.00, 1.95]],
            ["O", [0.00, 0.00, -1.95]],
            ["S", [2.30, 2.30, 2.30]],
            ["S", [-2.30, -2.30, 2.30]]
          ]
        },
        {
          "id": "cluster_al2cl2f4n2h6",
          "formula": "Al2Cl2F4N2H6",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["Al", [1.65, 0.00, 0.00]],
            ["Al", [-1.65, 0.00, 0.00]],
            ["F", [0.00, 1.40, 0.15]],
            ["F", [0.00, -1.40, -0.15]],
            ["Cl", [2.95, 1.65, -0.45]],
            ["F", [2.75, -1.50, 0.45]],
            ["Cl", [-2.95, 1.65, 0.45]],
            ["F", [-2.75, -1.50, -0.45]],
            ["N", [1.75, 0.00, 2.05]],
            ["N", [-1.75, 0.00, -2.05]],
            ["H", [2.72, 0.00, 2.45]],
            ["H", [1.22, 0.85, 2.45]],
            ["H", [1.22, -0.85, 2.45]],
            ["H", [-2.72, 0.00, -2.45]],
            ["H", [-1.22, 0.85, -2.45]],
            ["H", [-1.22, -0.85, -2.45]]
          ]
        },
        {
          "id": "cluster_b4n4f2h6",
          "formula": "B4N4F2H6",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["cc-pvqz", "def2-qzvp"],
          "atoms": [
            ["B", [1.05, 1.05, 1.05]],
            ["B", [1.05, -1.05, -1.05]],
            ["B", [-1.05, 1.05, -1.05]],
            ["B", [-1.05, -1.05, 1.05]],
            ["N", [-1.05, -1.05, -1.05]],
            ["N", [-1.05, 1.05, 1.05]],
            ["N", [1.05, -1.05, 1.05]],
            ["N", [1.05, 1.05, -1.05]],
            ["F", [1.90, 1.90, 1.90]],
            ["F", [1.90, -1.90, -1.90]],
            ["H", [-1.75, 1.75, -1.75]],
            ["H", [-1.75, -1.75, 1.75]],
            ["H", [-1.70, -1.70, -1.70]],
            ["H", [-1.70, 1.70, 1.70]],
            ["H", [1.70, -1.70, 1.70]],
            ["H", [1.70, 1.70, -1.70]]
          ]
        }
      ]
    },
    {
      "name": "complexes",
      "weight": 0.25,
      "templates": [
        {
          "id": "complex_feco5",
          "formula": "FeC5O5",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["def2-qzvp", "contracted-qz"],
          "atoms": [
            ["Fe", [0.00, 0.00, 0.00]],
            ["C", [0.00, 0.00, 1.82]],
            ["C", [0.00, 0.00, -1.82]],
            ["C", [1.80, 0.00, 0.00]],
            ["C", [-0.90, 1.56, 0.00]],
            ["C", [-0.90, -1.56, 0.00]],
            ["O", [0.00, 0.00, 2.96]],
            ["O", [0.00, 0.00, -2.96]],
            ["O", [2.94, 0.00, 0.00]],
            ["O", [-1.47, 2.55, 0.00]],
            ["O", [-1.47, -2.55, 0.00]]
          ]
        },
        {
          "id": "complex_crco6",
          "formula": "CrC6O6",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["def2-qzvp", "contracted-qz"],
          "atoms": [
            ["Cr", [0.00, 0.00, 0.00]],
            ["C", [1.91, 0.00, 0.00]],
            ["C", [-1.91, 0.00, 0.00]],
            ["C", [0.00, 1.91, 0.00]],
            ["C", [0.00, -1.91, 0.00]],
            ["C", [0.00, 0.00, 1.91]],
            ["C", [0.00, 0.00, -1.91]],
            ["O", [3.06, 0.00, 0.00]],
            ["O", [-3.06, 0.00, 0.00]],
            ["O", [0.00, 3.06, 0.00]],
            ["O", [0.00, -3.06, 0.00]],
            ["O", [0.00, 0.00, 3.06]],
            ["O", [0.00, 0.00, -3.06]]
          ]
        },
        {
          "id": "complex_ticl4n2h6",
          "formula": "TiCl4N2H6",
          "charge": 0,
          "spin": 0,
          "compatible_bases": ["def2-qzvp", "contracted-qz"],
          "atoms": [
            ["Ti", [0.00, 0.00, 0.00]],
            ["Cl", [2.28, 0.00, 0.10]],
            ["Cl", [-2.28, 0.00, -0.10]],
            ["Cl", [0.00, 2.28, -0.10]],
            ["Cl", [0.00, -2.28, 0.10]],
            ["N", [0.00, 0.00, 2.20]],
            ["N", [0.00, 0.00, -2.20]],
            ["H", [0.96, 0.00, 2.62]],
            ["H", [-0.48, 0.83, 2.62]],
            ["H", [-0.48, -0.83, 2.62]],
            ["H", [-0.96, 0.00, -2.62]],
            ["H", [0.48, 0.83, -2.62]],
            ["H", [0.48, -0.83, -2.62]]
          ]
        }
      ]
    }
  ]
}