| { |
| "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": [ |
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| {"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": [ |
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| {"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": [ |
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| "kind": "builtin", |
| "pyscf_basis": "cc-pvqz", |
| "max_angular_momentum": "g", |
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| }, |
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| "kind": "builtin", |
| "pyscf_basis": "def2-qzvp", |
| "max_angular_momentum": "g", |
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| }, |
| { |
| "name": "contracted-qz", |
| "kind": "heavily_contracted", |
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| "max_angular_momentum": "g", |
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| } |
| ], |
| "geometry_classes": [ |
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| ] |
| } |
|
|
