From b337dc17524521439dded184cdaeaf387e091c37 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Wed, 2 Sep 2026 15:09:57 +0200 Subject: [PATCH 1/9] use model chunking on all paths --- .../cpp/cpp_integration/prepare_inputs.py | 7 +- skala/src/skala/gpu4pyscf/gradients.py | 34 +- skala/src/skala/pyscf/ao_evaluation.py | 9 +- skala/src/skala/pyscf/evaluation.py | 14 + skala/src/skala/pyscf/features.py | 77 +---- skala/src/skala/pyscf/gradients.py | 35 +- skala/src/skala/pyscf/model_chunking.py | 305 +++++++++++++++--- skala/src/skala/pyscf/xc_integrator.py | 276 ++++++---------- skala/tests/test_ao_screening.py | 110 +++++-- skala/tests/test_evaluation.py | 15 + skala/tests/test_gpu4pyscf_gradients.py | 19 +- skala/tests/test_model_chunking.py | 63 +++- skala/tests/test_pyscf_gradients.py | 19 +- skala/tests/test_xc_integrator.py | 49 ++- 14 files changed, 646 insertions(+), 386 deletions(-) diff --git a/model/examples/cpp/cpp_integration/prepare_inputs.py b/model/examples/cpp/cpp_integration/prepare_inputs.py index 6eda4b34..f08564e4 100755 --- a/model/examples/cpp/cpp_integration/prepare_inputs.py +++ b/model/examples/cpp/cpp_integration/prepare_inputs.py @@ -6,7 +6,8 @@ import torch from pyscf.dft import gen_grid from skala.functional.traditional import LDA -from skala.pyscf.features import generate_features +from skala.pyscf.evaluation import FeatureSpec +from skala.pyscf.model_chunking import evaluate_model_features from skala_model import SkalaFunctional from pyscf import dft, gto @@ -41,8 +42,8 @@ def main() -> None: grid = gen_grid.Grids(molecule) grid.level = 3 grid.build(sort_grids=False) - features = generate_features( - molecule, dm, grid, features=set(SkalaFunctional.features) + features = evaluate_model_features( + molecule, dm, grid, FeatureSpec(SkalaFunctional.features) ) # Save all features as individual .pt files. diff --git a/skala/src/skala/gpu4pyscf/gradients.py b/skala/src/skala/gpu4pyscf/gradients.py index 17830bb3..ab15ba23 100644 --- a/skala/src/skala/gpu4pyscf/gradients.py +++ b/skala/src/skala/gpu4pyscf/gradients.py @@ -15,16 +15,19 @@ from gpu4pyscf.scf.hf import SCF from torch.utils.dlpack import from_dlpack -import skala.pyscf.features as feature from pyscf import gto from skala.dispersion import DFTD3Dispersion -from skala.features import Feature, FeatureMap +from skala.features import Feature from skala.functional.base import ExcFunctionalBase +from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.gradient_core import ( contract_ao_derivative_block, - feature_derivatives, grid_derivative_block, ) +from skala.pyscf.model_chunking import ( + evaluate_chunked_feature_gradients, + evaluate_model_features, +) LOG = logging.getLogger(__name__) @@ -86,8 +89,11 @@ def veff_and_expl_nuc_grad( grid_ = grid.copy() grid_.coords = cp.concatenate(coord_list) grid_.weights = cp.concatenate(weight_list) - mol_feats = feature.generate_features( - mol, rdm1, grid_, set(functional.features), gpu=True + mol_feats = evaluate_model_features( + mol, + rdm1, + grid_, + FeatureSpec(functional.features) | {Feature.ATOMIC_GRID_SIZES}, ) # Discard atomic_grid_weights from VJP features: d(atomic_grid_weights)/dR = 0 @@ -95,18 +101,14 @@ def veff_and_expl_nuc_grad( # grid rule, not on nuclear positions. They still pass through as other_feats. nuc_grad_feats.discard(Feature.ATOMIC_GRID_WEIGHTS) - # Get required derivatives - nuc_feats = {feat: mol_feats[feat] for feat in nuc_grad_feats} - other_feats = { - feat: mol_feats[feat] for feat in mol_feats if feat not in nuc_grad_feats - } - - def exc_feat_func(differentiable_features: FeatureMap) -> torch.Tensor: - return functional.get_exc(differentiable_features | other_feats) - - dExc = feature_derivatives(exc_feat_func, nuc_feats) + dExc = evaluate_chunked_feature_gradients( + functional, + rdm1, + mol_feats, + nuc_grad_feats, + ) - LOG.debug("autograd gradients for nuclear features done") + LOG.debug("chunked autograd gradients for nuclear features done") nao = rdm1.shape[-1] veff = torch.zeros((2, 3, nao, nao), dtype=rdm1.dtype, device=rdm1.device) diff --git a/skala/src/skala/pyscf/ao_evaluation.py b/skala/src/skala/pyscf/ao_evaluation.py index bbb581f1..ccd2b5ac 100644 --- a/skala/src/skala/pyscf/ao_evaluation.py +++ b/skala/src/skala/pyscf/ao_evaluation.py @@ -16,7 +16,6 @@ from torch.utils.dlpack import from_dlpack from pyscf import dft, gto -from skala.features import FeatureMap from skala.pyscf import feature_math from skala.pyscf.backend import ( Array, @@ -575,7 +574,7 @@ def _resolve_ao_block_size( return result -def auto_chunk( +def evaluate_raw_features_auto_chunk( dm: torch.Tensor, mol: gto.Mole, grids: Grid, @@ -583,8 +582,8 @@ def auto_chunk( block_size: int | None = None, max_memory: int = 2000, gpu: bool = False, -) -> FeatureMap: - """Evaluate raw features with a memory-derived or explicit AO block size.""" +) -> Tensor: + """Evaluate packed raw features with a memory-derived AO block size.""" if gpu: check_gpu_imports_were_successful() if dm.device.type != "cuda": @@ -598,4 +597,4 @@ def auto_chunk( features = evaluate_ao_features_blockwise( dm.double(), mol, grids, feature_function, blksize ) - return feature_function.to_dict(features) + return features diff --git a/skala/src/skala/pyscf/evaluation.py b/skala/src/skala/pyscf/evaluation.py index 3c1e7ca6..55e04412 100644 --- a/skala/src/skala/pyscf/evaluation.py +++ b/skala/src/skala/pyscf/evaluation.py @@ -47,6 +47,20 @@ def requests(self, feature: Feature) -> bool: """Return whether a feature is requested.""" return feature in self.names + def __or__( + self, other: "FeatureSpec | set[Feature] | frozenset[Feature]" + ) -> "FeatureSpec": + """Return the union with another specification or feature set. + + Args: + other: Feature specification or set to combine with this one. + + Returns: + A normalized feature specification containing both operands. + """ + other_names = other.names if isinstance(other, FeatureSpec) else other + return FeatureSpec(self.names | other_names) + @property def with_density(self) -> bool: """Return whether density is requested.""" diff --git a/skala/src/skala/pyscf/features.py b/skala/src/skala/pyscf/features.py index 40b64f6a..68ae1250 100644 --- a/skala/src/skala/pyscf/features.py +++ b/skala/src/skala/pyscf/features.py @@ -10,83 +10,8 @@ from pyscf import gto from skala.features import Feature, FeatureMap -from skala.pyscf import ao_evaluation, feature_math from skala.pyscf.backend import Grid, from_numpy_or_cupy -from skala.pyscf.evaluation import EvaluationPolicy, FeatureSpec - -DEFAULT_FEATURES = [ - Feature.DENSITY, - Feature.KIN, - Feature.GRAD, - Feature.GRID_COORDS, - Feature.GRID_WEIGHTS, -] -DEFAULT_FEATURES_SET = set(DEFAULT_FEATURES) - - -def generate_features( - mol: gto.Mole, - dm: Tensor, - grids: Grid, - features: set[Feature] | None = None, - chunk_size: int | None = None, - max_memory: int = 2000, - gpu: bool = False, -) -> FeatureMap: - """Generate density features for a given molecule. The density features are stored in a dictionary - with the keys matching the requested features. - - Parameters - ---------- - mol: gto.Mole - the molecule - dm: Tensor - the density matrix - grids: Grid - the grid - features: set[str] | None - the requested features - chunk_size: int | None - a manually specified chunk size for processing the grids, if None the chunk size is determined automatically - max_memory: int - the maximum memory to use for calculating the features - gpu: bool - whether to use the GPU(4pyscf) for calculations - - Returns - ------- - dict[str, Tensor] - A dictionary containing the requested features. The keys are the feature names, - and the values are the corresponding tensors. - """ - feature_spec = FeatureSpec(DEFAULT_FEATURES_SET if features is None else features) - evaluation_policy = EvaluationPolicy(ao_block_size=chunk_size) - - # if dm is a 3D tensor, then we have a spin-polarized system - is_spin_polarized = len(dm.shape) == 3 - - if gpu and dm.device.type != "cuda": - raise ValueError("Density matrix must be on the GPU when gpu=True.") - - mol_features = get_grid_features(mol, dm, grids, feature_spec) - - if feature_spec.requires_ao_evaluation: - mgga_features = ao_evaluation.auto_chunk( - dm, - mol, - grids, - feature_math.MGGAFeatureFunction(feature_spec), - block_size=evaluation_policy.ao_block_size, - max_memory=max_memory, - gpu=gpu, - ) - - for feature in mgga_features: - mol_features[feature] = feature_math.maybe_expand_and_divide( - mgga_features[feature], not is_spin_polarized, 2 - ) - - return mol_features +from skala.pyscf.evaluation import FeatureSpec def get_grid_features( diff --git a/skala/src/skala/pyscf/gradients.py b/skala/src/skala/pyscf/gradients.py index ed2d405f..eadf4798 100644 --- a/skala/src/skala/pyscf/gradients.py +++ b/skala/src/skala/pyscf/gradients.py @@ -12,16 +12,19 @@ from pyscf.grad.uks import Gradients as UHFGradient from pyscf.scf.hf import SCF -import skala.pyscf.features as feature from pyscf import dft, gto from skala.dispersion import DFTD3Dispersion -from skala.features import Feature, FeatureMap +from skala.features import Feature from skala.functional.base import ExcFunctionalBase +from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.gradient_core import ( contract_ao_derivative_block, - feature_derivatives, grid_derivative_block, ) +from skala.pyscf.model_chunking import ( + evaluate_chunked_feature_gradients, + evaluate_model_features, +) LOG = logging.getLogger(__name__) @@ -83,25 +86,27 @@ def veff_and_expl_nuc_grad( grid_ = grid.copy() grid_.coords = np.concatenate(coord_list) grid_.weights = np.concatenate(weight_list) - mol_feats = feature.generate_features(mol, rdm1, grid_, set(functional.features)) + mol_feats = evaluate_model_features( + mol, + rdm1, + grid_, + FeatureSpec(functional.features) | {Feature.ATOMIC_GRID_SIZES}, + ) # Discard atomic_grid_weights from VJP features: d(atomic_grid_weights)/dR = 0 # because they are raw quadrature weights that depend only on the radial/angular # grid rule, not on nuclear positions. They still pass through as other_feats. nuc_grad_feats.discard(Feature.ATOMIC_GRID_WEIGHTS) - # Get required derivatives - nuc_feats = {feat: mol_feats[feat] for feat in nuc_grad_feats} - other_feats = { - feat: mol_feats[feat] for feat in mol_feats if feat not in nuc_grad_feats - } - - def exc_feat_func(differentiable_features: FeatureMap) -> torch.Tensor: - return functional.get_exc(differentiable_features | other_feats) - - dExc = feature_derivatives(exc_feat_func, nuc_feats) + dExc = evaluate_chunked_feature_gradients( + functional, + rdm1, + mol_feats, + nuc_grad_feats, + max_memory_in_mb=2000, + ) - LOG.debug("autograd gradients for nuclear features done") + LOG.debug("chunked autograd gradients for nuclear features done") nao = rdm1.shape[-1] veff = torch.zeros((2, 3, nao, nao), dtype=rdm1.dtype) diff --git a/skala/src/skala/pyscf/model_chunking.py b/skala/src/skala/pyscf/model_chunking.py index 85035080..99636992 100644 --- a/skala/src/skala/pyscf/model_chunking.py +++ b/skala/src/skala/pyscf/model_chunking.py @@ -16,8 +16,10 @@ from pyscf import gto from skala.features import Feature, FeatureMap -from skala.pyscf import feature_math +from skala.functional.base import ExcFunctionalBase +from skala.pyscf import ao_evaluation, feature_math from skala.pyscf.backend import Grid +from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.features import get_grid_features from skala.pyscf.memory_estimators import ( estimate_max_model_atoms_per_chunk, @@ -34,6 +36,42 @@ Feature.COARSE_0_ATOMIC_COORDS, Feature.ATOMIC_GRID_SIZES, ) +_AO_DERIVED_FEATURES = ( + Feature.DENSITY, + Feature.GRAD, + Feature.KIN, + Feature.LAPL, +) + + +def evaluate_model_features( + mol: gto.Mole, + dm: Tensor, + grids: Grid, + feature_spec: FeatureSpec, + max_memory_in_mb: int = 2000, +) -> FeatureMap: + """Evaluate a model's named features without running the model.""" + model_features = get_grid_features(mol, dm, grids, feature_spec) + if not feature_spec.requires_ao_evaluation: + return model_features + + feature_function = feature_math.MGGAFeatureFunction(feature_spec) + raw_features = ao_evaluation.evaluate_raw_features_auto_chunk( + dm, + mol, + grids, + feature_function, + block_size=None, + max_memory=max_memory_in_mb, + gpu=dm.device.type == "cuda", + ) + is_spin_polarized = dm.ndim == 3 + for feature_name, feature_value in feature_function.to_dict(raw_features).items(): + model_features[feature_name] = feature_math.maybe_expand_and_divide( + feature_value, not is_spin_polarized, 2 + ) + return model_features @dataclass(frozen=True) @@ -112,6 +150,56 @@ def _make_atom_grid_order(atomic_grid_sizes: Tensor) -> AtomGridOrder: return AtomGridOrder(atom_indices=atom_indices, grid_indices=grid_indices) +@dataclass(frozen=True) +class ModelChunkIndices: + """Original atom and grid-point indices for one model evaluation.""" + + atom_indices: Tensor + grid_indices: Tensor + + +def _make_model_chunk_indices( + dm: Tensor, + atomic_grid_sizes: Tensor, + nfeatures: int, + deriv_order: int, + max_memory_in_mb: int | None, + safety_fraction: float, +) -> list[ModelChunkIndices]: + """Build memory-sized homogeneous chunks in a stable atom ordering.""" + atom_grid_order = _make_atom_grid_order(atomic_grid_sizes) + sorted_atomic_grid_sizes = atomic_grid_sizes.index_select( + 0, atom_grid_order.atom_indices + ) + max_atoms_per_grid_size = estimate_max_model_atoms_per_chunk( + dm=dm, + atomic_grid_sizes=sorted_atomic_grid_sizes, + nfeatures=nfeatures, + max_memory_in_mb=max_memory_in_mb, + safety_fraction=safety_fraction, + func_deriv=deriv_order, + ) + for grid_size, max_atoms in max_atoms_per_grid_size.items(): + if max_atoms < 1: + LOG.warning( + "Adjusted model chunk capacity for atomic grid size %d from %d " + "to one atom. Hope for no OOM.", + grid_size, + max_atoms, + ) + max_atoms_per_grid_size[grid_size] = 1 + + return [ + ModelChunkIndices( + atom_indices=atom_grid_order.atom_indices[layout.atom_slice], + grid_indices=atom_grid_order.grid_indices[layout.grid_slice], + ) + for layout in _make_atom_grid_chunks( + sorted_atomic_grid_sizes, max_atoms_per_grid_size + ) + ] + + @dataclass(frozen=True) class ModelFeatureChunk: """Chunk-local raw features and the corresponding model input dictionary.""" @@ -121,12 +209,42 @@ class ModelFeatureChunk: model_features: FeatureMap -class ModelFeatureChunker: - """Prepared atom-aligned partition of raw and model features. +@dataclass(frozen=True) +class ModelFeaturePlan: + """Describe how packed AO features become functional model inputs. + + The raw feature function defines the channel layout of the packed tensor + produced by AO evaluation and decodes those channels into named features. + The model feature specification defines the smaller public feature surface + passed to the functional. These specifications may differ because integration + can request bookkeeping features, such as atomic grid sizes for chunk layout, + that the functional itself must not receive. + + Attributes: + raw_feature_function: Decoder matching the packed AO feature tensor. + model_feature_spec: Features exposed to each functional invocation. + """ - The chunker is a snapshot of the supplied density matrix, grid, and raw - features. It can be iterated repeatedly while those inputs represent the - same calculation, but must not be reused after their state changes. + raw_feature_function: feature_math.MGGAFeatureFunction + model_feature_spec: FeatureSpec + + +class ModelFeatureChunker: + """Prepare atom-aligned model inputs from globally evaluated AO features. + + ``atom_major_raw_features`` must use the packed channel layout described by + ``feature_plan.raw_feature_function`` and must arrange complete atomic grids + contiguously in molecular atom order. The chunker groups equal-sized atomic + grids, chooses a memory-limited number of atoms per model invocation, decodes + each packed slice, and exposes only ``feature_plan.model_feature_spec`` to the + functional. Atomic grids are never split. + + Iteration yields detached chunk-local raw tensors requiring gradients so model + cotangents can be assembled and propagated through the global AO evaluation. + The chunker is a snapshot and may only be reused while its density matrix, + grid, and raw features still describe the same calculation. When spatial + decomposition is unsupported, it yields one full-grid chunk to preserve + non-additive model semantics. """ def __init__( @@ -135,59 +253,46 @@ def __init__( dm: Tensor, grids: Grid, atom_major_raw_features: Tensor, - feature_function: feature_math.MGGAFeatureFunction, + feature_plan: ModelFeaturePlan, deriv_order: int, max_memory_in_mb: int | None = None, safety_fraction: float = 0.8, ) -> None: + feature_function = feature_plan.raw_feature_function feature_spec = feature_function.feature_spec - if not feature_spec.supports_spatial_decomposition: - raise ValueError( - f"Atom-aligned model chunking requires " - f"{Feature.ATOMIC_GRID_SIZES.value!r}." - ) - grid_features = get_grid_features(mol, dm, grids, feature_spec) atomic_grid_sizes = grid_features[Feature.ATOMIC_GRID_SIZES] - atom_grid_order = _make_atom_grid_order(atomic_grid_sizes) - sorted_atomic_grid_sizes = atomic_grid_sizes.index_select( - 0, atom_grid_order.atom_indices - ) - - max_atoms_per_grid_size = estimate_max_model_atoms_per_chunk( - dm=dm, - atomic_grid_sizes=sorted_atomic_grid_sizes, - nfeatures=feature_function.nfeats, - max_memory_in_mb=max_memory_in_mb, - safety_fraction=safety_fraction, - func_deriv=deriv_order, - ) - for grid_size, max_atoms in max_atoms_per_grid_size.items(): - if max_atoms < 1: - LOG.warning( - "Adjusted model chunk capacity for atomic grid size %d from %d " - "to one atom. Hope for no OOM.", - grid_size, - max_atoms, + if feature_plan.model_feature_spec.supports_spatial_decomposition: + self._chunk_indices = _make_model_chunk_indices( + dm, + atomic_grid_sizes, + nfeatures=feature_function.nfeats, + deriv_order=deriv_order, + max_memory_in_mb=max_memory_in_mb, + safety_fraction=safety_fraction, + ) + else: + self._chunk_indices = [ + ModelChunkIndices( + atom_indices=torch.arange(mol.natm, device=dm.device), + grid_indices=torch.arange( + int(atomic_grid_sizes.sum().item()), device=dm.device + ), ) - max_atoms_per_grid_size[grid_size] = 1 + ] self._atom_major_raw_features = atom_major_raw_features self._grid_features = grid_features self._feature_function = feature_function - self._chunk_layouts = _make_atom_grid_chunks( - sorted_atomic_grid_sizes, max_atoms_per_grid_size - ) - self._atom_order = atom_grid_order.atom_indices - self._grid_order = atom_grid_order.grid_indices + self._model_feature_spec = feature_plan.model_feature_spec self._is_spin_polarized = dm.ndim == 3 def __iter__(self) -> Iterator[ModelFeatureChunk]: """Yield detached raw features paired with atom-aligned model inputs.""" - feature_spec = self._feature_function.feature_spec - for layout in self._chunk_layouts: - atom_indices = self._atom_order[layout.atom_slice] - grid_indices = self._grid_order[layout.grid_slice] + feature_spec = self._model_feature_spec + for chunk_indices in self._chunk_indices: + atom_indices = chunk_indices.atom_indices + grid_indices = chunk_indices.grid_indices raw_features = ( self._atom_major_raw_features.index_select(-1, grid_indices) .detach() @@ -218,11 +323,119 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: for feature_name, feature in self._feature_function.to_dict( raw_features ).items(): - model_features[feature_name] = feature_math.maybe_expand_and_divide( - feature, not self._is_spin_polarized, 2 - ) + if feature_spec.requests(feature_name): + model_features[feature_name] = feature_math.maybe_expand_and_divide( + feature, not self._is_spin_polarized, 2 + ) yield ModelFeatureChunk( grid_indices=grid_indices, raw_features=raw_features, model_features=model_features, ) + + +def evaluate_chunked_feature_gradients( + functional: ExcFunctionalBase, + dm: Tensor, + model_features: FeatureMap, + differentiable_features: set[Feature], + max_memory_in_mb: int | None = None, + safety_fraction: float = 0.8, +) -> FeatureMap: + """Evaluate and assemble model gradients from precomputed feature chunks.""" + atomic_grid_sizes = model_features[Feature.ATOMIC_GRID_SIZES] + feature_spec = FeatureSpec(functional.features) + if not feature_spec.supports_spatial_decomposition: + full_inputs = { + feature_name: model_features[feature_name].detach().requires_grad_() + for feature_name in differentiable_features + } + if not full_inputs: + return {} + full_features = { + feature_name: feature_value + for feature_name, feature_value in model_features.items() + if feature_spec.requests(feature_name) + } | full_inputs + local_gradients = torch.autograd.grad( + functional.get_exc(full_features), tuple(full_inputs.values()) + ) + return { + feature_name: gradient.detach() + for feature_name, gradient in zip(full_inputs, local_gradients, strict=True) + } + + chunk_indices = _make_model_chunk_indices( + dm, + atomic_grid_sizes, + nfeatures=feature_spec.mgga_feature_count, + deriv_order=1, + max_memory_in_mb=max_memory_in_mb, + safety_fraction=safety_fraction, + ) + gradients = { + feature_name: torch.zeros_like(model_features[feature_name]) + for feature_name in differentiable_features + } + if not differentiable_features: + return gradients + + for indices in chunk_indices: + chunk_features: FeatureMap = {} + for feature_name, feature_value in model_features.items(): + if not feature_spec.requests(feature_name): + continue + if feature_name in _AO_DERIVED_FEATURES: + chunk_features[feature_name] = feature_value.index_select( + -1, indices.grid_indices + ) + elif feature_name in _GRID_POINT_FEATURES: + chunk_features[feature_name] = feature_value.index_select( + 0, indices.grid_indices + ) + elif feature_name in _ATOM_FEATURES: + chunk_features[feature_name] = feature_value.index_select( + 0, indices.atom_indices + ) + elif feature_name is Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE: + max_grid_size = int( + atomic_grid_sizes.index_select(0, indices.atom_indices).max().item() + ) + chunk_features[feature_name] = torch.zeros( + max_grid_size, + 0, + dtype=torch.long, + device=feature_value.device, + ) + else: + raise ValueError(f"Unsupported model feature: {feature_name}") + + chunk_inputs = [] + for feature_name in differentiable_features: + local_input = chunk_features[feature_name].detach().requires_grad_() + chunk_features[feature_name] = local_input + chunk_inputs.append(local_input) + + energy_chunk = functional.get_exc(chunk_features) + local_gradients = torch.autograd.grad(energy_chunk, tuple(chunk_inputs)) + for feature_name, local_gradient in zip( + differentiable_features, local_gradients, strict=True + ): + if feature_name in _AO_DERIVED_FEATURES: + gradients[feature_name].index_copy_( + -1, indices.grid_indices, local_gradient.detach() + ) + elif feature_name in _GRID_POINT_FEATURES: + gradients[feature_name].index_copy_( + 0, indices.grid_indices, local_gradient.detach() + ) + elif feature_name in _ATOM_FEATURES: + gradients[feature_name].index_copy_( + 0, indices.atom_indices, local_gradient.detach() + ) + else: + raise ValueError( + f"Unsupported differentiable model feature: {feature_name}" + ) + + return gradients diff --git a/skala/src/skala/pyscf/xc_integrator.py b/skala/src/skala/pyscf/xc_integrator.py index 8d34c5f4..0d554994 100644 --- a/skala/src/skala/pyscf/xc_integrator.py +++ b/skala/src/skala/pyscf/xc_integrator.py @@ -16,9 +16,8 @@ from skala.pyscf import ao_evaluation, feature_math from skala.pyscf.backend import Grid, check_gpu_imports_were_successful from skala.pyscf.evaluation import EvaluationPolicy, FeatureSpec -from skala.pyscf.features import generate_features from skala.pyscf.grids import SkalaGrids as PySCFSkalaGrids -from skala.pyscf.model_chunking import ModelFeatureChunker +from skala.pyscf.model_chunking import ModelFeatureChunker, ModelFeaturePlan from skala.pyscf.spatial_grid_layout import SpatialGridLayout if TYPE_CHECKING: @@ -87,16 +86,21 @@ def density( max_memory: int = 2000, ) -> Tensor: """Evaluate the total density on each grid point.""" - mol_features = generate_features( + self._validate_device(dm) + _assert_skala_grid(grids, self.device) + feature_function = feature_math.MGGAFeatureFunction( + FeatureSpec({Feature.DENSITY}) + ) + evaluate_raw_features = self._raw_feature_evaluator( mol, - dm, grids, - features={Feature.DENSITY}, - chunk_size=self.evaluation_policy.ao_block_size, - max_memory=max_memory, - gpu=self.device.type == "cuda", + feature_function, + max_memory, + screened=_should_screen_aos(mol), + ) + return feature_function.to_dict(evaluate_raw_features(dm))[Feature.DENSITY].sum( + 0 ) - return mol_features[Feature.DENSITY].sum(0) def __call__( self, @@ -108,84 +112,40 @@ def __call__( """Evaluate electron count, XC energy, and XC potential.""" self._validate_device(dm) _assert_skala_grid(grids, self.device) - if self.feature_spec.supports_spatial_decomposition and _should_screen_aos(mol): - return self._integrate_screened(mol, grids, dm, max_memory) - return self._integrate_dense(mol, grids, dm, max_memory) - - def gen_response( - self, - mol: gto.Mole, - grids: Grid, - dm0: Tensor, - max_memory: int = 2000, - safety_fraction: float | None = None, - ) -> Callable[[Tensor], Tensor]: - """Build an XC-only Hessian-vector product callable.""" - self._validate_device(dm0) - _assert_skala_grid(grids, self.device) - if self.feature_spec.supports_spatial_decomposition and _should_screen_aos(mol): - return self._gen_response_screened( - mol, - grids, - dm0, - max_memory=max_memory, - safety_fraction=( - self.evaluation_policy.safety_fraction - if safety_fraction is None - else safety_fraction - ), - ) - return self._gen_response_dense(mol, grids, dm0, max_memory=max_memory) - - def _validate_device(self, dm: Tensor) -> None: - if self.device != dm.device: - raise ValueError( - f"Density matrix device {dm.device} does not match functional device {self.device}" - ) - - def _get_spatial_grid_layout(self, mol: gto.Mole, grids: Grid) -> SpatialGridLayout: - if _assert_skala_grid(grids, self.device): - return grids.prepare_spatial_grid_layout(mol, self.device) - raise AssertionError("unreachable") - - def _integrate_screened( - self, - mol: gto.Mole, - grids: Grid, - dm: Tensor, - max_memory: int, - ) -> XCResult: dm = dm.detach().requires_grad_() dm_eval = dm.double() electron_count = torch.zeros(2, device=self.device, dtype=dm_eval.dtype) energy = torch.tensor(0.0, device=self.device, dtype=dm_eval.dtype) - integration_feature_spec = FeatureSpec( - self.feature_spec.names | {Feature.DENSITY, Feature.GRID_WEIGHTS} + feature_function = feature_math.MGGAFeatureFunction( + self.feature_spec + | { + Feature.DENSITY, + Feature.GRID_WEIGHTS, + Feature.ATOMIC_GRID_SIZES, + } ) - feature_function = feature_math.MGGAFeatureFunction(integration_feature_spec) - spatial_grid_layout = self._get_spatial_grid_layout(mol, grids) - sorted_raw_features = ao_evaluation.evaluate_ao_features_blockwise( - dm_eval, + evaluate_raw_features = self._raw_feature_evaluator( mol, - spatial_grid_layout.sorted_grids, + grids, feature_function, - spatial_grid_layout.block_size, - False, - ) - atom_major_raw_features = sorted_raw_features.index_select( - -1, spatial_grid_layout.inverse_permutation + max_memory, + screened=_should_screen_aos(mol), ) + raw_features = evaluate_raw_features(dm_eval) model_chunks = ModelFeatureChunker( mol, dm, grids, - atom_major_raw_features=atom_major_raw_features, - feature_function=feature_function, + atom_major_raw_features=raw_features, + feature_plan=ModelFeaturePlan( + feature_function, + self.feature_spec | {Feature.DENSITY, Feature.GRID_WEIGHTS}, + ), deriv_order=1, max_memory_in_mb=max_memory if dm.device.type == "cpu" else None, safety_fraction=self.evaluation_policy.safety_fraction, ) - atom_major_cotangent = torch.zeros_like(atom_major_raw_features) + raw_cotangent = torch.zeros_like(raw_features) for chunk in model_chunks: local_raw_features = chunk.raw_features mol_features = chunk.model_features @@ -195,9 +155,7 @@ def _integrate_screened( local_raw_features, torch.ones_like(energy_chunk), ) - atom_major_cotangent.index_copy_( - -1, chunk.grid_indices, local_cotangent.detach() - ) + raw_cotangent.index_copy_(-1, chunk.grid_indices, local_cotangent.detach()) electron_count += ( (mol_features[Feature.DENSITY] * mol_features[Feature.GRID_WEIGHTS]) .sum(dim=-1) @@ -206,94 +164,51 @@ def _integrate_screened( energy += energy_chunk.detach() del energy_chunk, local_cotangent, local_raw_features, mol_features - sorted_cotangent = atom_major_cotangent.index_select( - -1, spatial_grid_layout.forward_permutation - ) - (potential,) = torch.autograd.grad( - sorted_raw_features, - dm, - sorted_cotangent, - ) + (potential,) = torch.autograd.grad(raw_features, dm, raw_cotangent) return XCResult(electron_count, energy, potential) - def _integrate_dense( - self, - mol: gto.Mole, - grids: Grid, - dm: Tensor, - max_memory: int, - *, - create_graph: bool = False, - ) -> XCResult: - dm = dm.requires_grad_() - mol_features = generate_features( - mol, - dm, - grids, - set(self.feature_spec.names) | {Feature.DENSITY, Feature.GRID_WEIGHTS}, - chunk_size=self.evaluation_policy.ao_block_size, - max_memory=max_memory, - gpu=self.device.type == "cuda", - ) - energy = self.functional.get_exc(mol_features) - (potential,) = torch.autograd.grad( - energy, - dm, - torch.ones_like(energy), - retain_graph=create_graph, - create_graph=create_graph, - ) - electron_count = ( - mol_features[Feature.DENSITY] * mol_features[Feature.GRID_WEIGHTS] - ).sum(dim=-1) - return XCResult(electron_count, energy, potential) - - def _gen_response_screened( + def gen_response( self, mol: gto.Mole, grids: Grid, dm0: Tensor, - *, - max_memory: int, - safety_fraction: float, + max_memory: int = 2000, + safety_fraction: float | None = None, ) -> Callable[[Tensor], Tensor]: + """Build an XC-only Hessian-vector product callable.""" + self._validate_device(dm0) + _assert_skala_grid(grids, self.device) + response_safety_fraction = ( + self.evaluation_policy.safety_fraction + if safety_fraction is None + else safety_fraction + ) dm0 = dm0.requires_grad_() - feature_function = feature_math.MGGAFeatureFunction(self.feature_spec) - spatial_grid_layout = self._get_spatial_grid_layout(mol, grids) - sorted_raw_features = ao_evaluation.evaluate_ao_features_blockwise( - dm0.double(), + feature_function = feature_math.MGGAFeatureFunction( + self.feature_spec | {Feature.ATOMIC_GRID_SIZES} + ) + evaluate_raw_features = self._raw_feature_evaluator( mol, - spatial_grid_layout.sorted_grids, + grids, feature_function, - spatial_grid_layout.block_size, - False, - ) - atom_major_raw_features = sorted_raw_features.index_select( - -1, spatial_grid_layout.inverse_permutation + max_memory, + screened=_should_screen_aos(mol), ) + raw_features = evaluate_raw_features(dm0) model_chunks = ModelFeatureChunker( mol, dm0, grids, - atom_major_raw_features=atom_major_raw_features, - feature_function=feature_function, + atom_major_raw_features=raw_features, + feature_plan=ModelFeaturePlan(feature_function, self.feature_spec), deriv_order=2, max_memory_in_mb=max_memory if dm0.device.type == "cpu" else None, - safety_fraction=safety_fraction, + safety_fraction=response_safety_fraction, ) def hessian_vector_product(dm1: Tensor) -> Tensor: - sorted_tangent = ao_evaluation.evaluate_ao_features_blockwise( - dm1, - mol, - spatial_grid_layout.sorted_grids, - feature_function, - spatial_grid_layout.block_size, - ) - atom_major_tangent = sorted_tangent.index_select( - -1, spatial_grid_layout.inverse_permutation - ).detach() - atom_major_hessian_action = torch.zeros_like(atom_major_raw_features) + raw_tangent = evaluate_raw_features(dm1).detach() + raw_hessian_action = torch.zeros_like(raw_features) for chunk in model_chunks: local_raw_features = chunk.raw_features mol_features = chunk.model_features @@ -312,10 +227,10 @@ def hessian_vector_product(dm1: Tensor) -> Tensor: (local_hessian_action,) = torch.autograd.grad( local_gradient, local_raw_features, - atom_major_tangent.index_select(-1, chunk.grid_indices), + raw_tangent.index_select(-1, chunk.grid_indices), ) - atom_major_hessian_action.index_copy_( + raw_hessian_action.index_copy_( -1, chunk.grid_indices, local_hessian_action.detach() ) del ( @@ -326,46 +241,63 @@ def hessian_vector_product(dm1: Tensor) -> Tensor: mol_features, ) - sorted_hessian_action = atom_major_hessian_action.index_select( - -1, spatial_grid_layout.forward_permutation - ) (hvp_total,) = torch.autograd.grad( - sorted_raw_features, + raw_features, dm0, - sorted_hessian_action, + raw_hessian_action, retain_graph=True, ) return hvp_total return hessian_vector_product - def _gen_response_dense( + def _validate_device(self, dm: Tensor) -> None: + if self.device != dm.device: + raise ValueError( + f"Density matrix device {dm.device} does not match functional device {self.device}" + ) + + def _get_spatial_grid_layout(self, mol: gto.Mole, grids: Grid) -> SpatialGridLayout: + if _assert_skala_grid(grids, self.device): + return grids.prepare_spatial_grid_layout(mol, self.device) + raise AssertionError("unreachable") + + def _raw_feature_evaluator( self, mol: gto.Mole, grids: Grid, - dm0: Tensor, - *, + feature_function: feature_math.MGGAFeatureFunction, max_memory: int, + *, + screened: bool, ) -> Callable[[Tensor], Tensor]: - dm0 = dm0.requires_grad_() - potential = self._integrate_dense( - mol, - grids, - dm0, - max_memory, - create_graph=True, - ).potential + """Build an evaluator returning raw features in atom-major grid order.""" + if screened: + spatial_grid_layout = self._get_spatial_grid_layout(mol, grids) + + def evaluate_screened(value: Tensor) -> Tensor: + sorted_features = ao_evaluation.evaluate_ao_features_blockwise( + value.double(), + mol, + spatial_grid_layout.sorted_grids, + feature_function, + spatial_grid_layout.block_size, + ) + return sorted_features.index_select( + -1, spatial_grid_layout.inverse_permutation + ) - def hessian_vector_product(dm1: Tensor) -> Tensor: - # A potential independent of dm0 is constant, so its directional - # derivative (the density-matrix Hessian action) is zero. - if not potential.requires_grad: - return torch.zeros_like(dm0) - return torch.autograd.grad( - potential, - dm0, - dm1, - retain_graph=True, - )[0] + return evaluate_screened - return hessian_vector_product + def evaluate_dense(value: Tensor) -> Tensor: + return ao_evaluation.evaluate_raw_features_auto_chunk( + value, + mol, + grids, + feature_function, + block_size=self.evaluation_policy.ao_block_size, + max_memory=max_memory, + gpu=self.device.type == "cuda", + ) + + return evaluate_dense diff --git a/skala/tests/test_ao_screening.py b/skala/tests/test_ao_screening.py index 5a052866..74a3bcd1 100644 --- a/skala/tests/test_ao_screening.py +++ b/skala/tests/test_ao_screening.py @@ -20,10 +20,15 @@ _resolve_ao_block_size, evaluate_ao_features_blockwise, ) +from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.feature_math import MGGAFeatureFunction from skala.pyscf.grids import SkalaGrids -from skala.pyscf.model_chunking import ModelFeatureChunk +from skala.pyscf.model_chunking import ( + ModelFeatureChunk, + ModelFeatureChunker, + ModelFeaturePlan, +) from skala.pyscf.numint import SkalaNumInt from skala.pyscf.spatial_grid_layout import ( SpatialGridLayout, @@ -248,6 +253,54 @@ def test_active_cpu_ao_indices(carbon: gto.Mole) -> None: assert empty.size == 0 +def test_dense_ao_evaluation_uses_model_chunking( + monkeypatch: pytest.MonkeyPatch, +) -> None: + """Keep model chunking independent from the AO screening decision.""" + mol = gto.M(atom="H 0 0 0; H 0 0 0.74", basis="sto-3g", verbose=0) + grids = _minimal_atom_grid(mol) + atom_grid_size = grids.weights.size // mol.natm + monkeypatch.setattr( + model_chunking_module, + "estimate_max_model_atoms_per_chunk", + lambda *args, **kwargs: {atom_grid_size: 1}, + ) + original_chunker = model_chunking_module.ModelFeatureChunker + chunker_calls = 0 + + def counting_chunker( + mol: gto.Mole, + dm: torch.Tensor, + grids: Grid, + atom_major_raw_features: torch.Tensor, + feature_plan: ModelFeaturePlan, + deriv_order: int, + max_memory_in_mb: int | None = None, + safety_fraction: float = 0.8, + ) -> ModelFeatureChunker: + nonlocal chunker_calls + chunker_calls += 1 + return original_chunker( + mol, + dm, + grids, + atom_major_raw_features, + feature_plan, + deriv_order, + max_memory_in_mb, + safety_fraction, + ) + + monkeypatch.setattr(xc_integrator_module, "ModelFeatureChunker", counting_chunker) + integrator = XCIntegrator(QuadraticFunctional()) + dm = torch.as_tensor(dft.RKS(mol).get_init_guess()) + + with force_ao_screening(False): + integrator(mol, grids, dm) + + assert chunker_calls == 1 + + def test_resolve_ao_block_size_modes(carbon: gto.Mole) -> None: """Resolve aligned CPU block sizes and reject explicit GPU block sizing.""" feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) @@ -450,7 +503,9 @@ def fake_prepare_spatial_grid_layout( "prepare_spatial_grid_layout", fake_prepare_spatial_grid_layout, ) - numint: _NumPyNumInt = SkalaNumInt(QuadraticFunctional()) + functional = QuadraticFunctional([Feature.DENSITY, Feature.GRID_WEIGHTS]) + assert not FeatureSpec(functional.features).supports_spatial_decomposition + numint: _NumPyNumInt = SkalaNumInt(functional) other_numint: _NumPyNumInt = SkalaNumInt(QuadraticFunctional()) layout = numint.integrator._get_spatial_grid_layout(carbon, grids) @@ -518,20 +573,13 @@ def test_first_and_second_order_use_same_screening_decision( routes: list[str] = [] safety_fractions: list[float] = [] - def fake_generate_features( - mol: gto.Mole, + def fake_evaluate_raw_features_auto_chunk( dm: torch.Tensor, - grids: object, - features: set[Feature] | None = None, + *args: object, **kwargs: object, - ) -> FeatureMap: + ) -> torch.Tensor: routes.append("dense") - density = dm.square().sum().reshape(1).expand(2, 1) / 2 - return { - Feature.ATOMIC_GRID_SIZES: torch.tensor([1]), - Feature.DENSITY: density, - Feature.GRID_WEIGHTS: torch.ones(1, dtype=dm.dtype), - } + return dm.sum().reshape(1, 1) class FakeSpatialGridLayout: block_size = 1 @@ -577,17 +625,20 @@ def fake_model_feature_chunker( dm: torch.Tensor, grids: object, atom_major_raw_features: torch.Tensor, - feature_function: MGGAFeatureFunction, + feature_plan: ModelFeaturePlan, deriv_order: int, **kwargs: object, ) -> FakeModelFeatureChunks: + assert isinstance(feature_plan.raw_feature_function, MGGAFeatureFunction) safety_fraction = kwargs["safety_fraction"] assert isinstance(safety_fraction, float) safety_fractions.append(safety_fraction) return FakeModelFeatureChunks(atom_major_raw_features) monkeypatch.setattr( - xc_integrator_module, "generate_features", fake_generate_features + ao_evaluation_module, + "evaluate_raw_features_auto_chunk", + fake_evaluate_raw_features_auto_chunk, ) monkeypatch.setattr( grids_module, @@ -628,15 +679,11 @@ def fake_model_feature_chunker( assert result.shape == (carbon.nao_nr(), carbon.nao_nr()) expected_route = "screened" if expected else "dense" - expected_route_count = 3 if expected else 2 - assert routes == [expected_route] * expected_route_count - if expected: - assert safety_fractions == [ - 0.8, - 0.8 if response_safety_fraction is None else response_safety_fraction, - ] - else: - assert safety_fractions == [] + assert routes == [expected_route] * 3 + assert safety_fractions == [ + 0.8, + 0.8 if response_safety_fraction is None else response_safety_fraction, + ] def test_feature_block_helper_localizes_derivative_vectors() -> None: @@ -1036,6 +1083,21 @@ def test_cpu_quadratic_dense_screened_equivalence_heteronuclear() -> None: ) +def test_cpu_density_dense_screened_equivalence() -> None: + """Match dense and screened density in the original atom-major grid order.""" + mol = gto.M(atom="H 0 0 0; F 0 0 0.92", basis="sto-3g", spin=0, verbose=0) + grids = _minimal_atom_grid(mol) + integrator = XCIntegrator(QuadraticFunctional()) + dm = torch.as_tensor(dft.RKS(mol).get_init_guess()) + + with force_ao_screening(False): + dense = integrator.density(mol, dm, grids) + with force_ao_screening(True): + screened = integrator.density(mol, dm, grids) + + torch.testing.assert_close(screened, dense, rtol=1e-10, atol=1e-11) + + @pytest.mark.parametrize( ("features", "energy_feature"), [ diff --git a/skala/tests/test_evaluation.py b/skala/tests/test_evaluation.py index 6ec89daf..be084fdb 100644 --- a/skala/tests/test_evaluation.py +++ b/skala/tests/test_evaluation.py @@ -59,6 +59,21 @@ def test_feature_spec_derives_atomic_layout_requirements( assert spec.supports_spatial_decomposition is supports_screened_evaluation +def test_feature_spec_union_returns_extended_spec() -> None: + spec = FeatureSpec([Feature.DENSITY]) + + extended = spec | {Feature.GRAD, Feature.DENSITY} + + assert spec.names == frozenset({Feature.DENSITY}) + assert extended.names == frozenset({Feature.DENSITY, Feature.GRAD}) + + +def test_feature_spec_union_combines_specs() -> None: + combined = FeatureSpec([Feature.DENSITY]) | FeatureSpec([Feature.GRAD]) + + assert combined.names == frozenset({Feature.DENSITY, Feature.GRAD}) + + def test_evaluation_policy_defaults_and_is_immutable() -> None: policy = EvaluationPolicy() diff --git a/skala/tests/test_gpu4pyscf_gradients.py b/skala/tests/test_gpu4pyscf_gradients.py index 8bedf27a..522fe194 100644 --- a/skala/tests/test_gpu4pyscf_gradients.py +++ b/skala/tests/test_gpu4pyscf_gradients.py @@ -23,8 +23,9 @@ veff_and_expl_nuc_grad, ) from skala.pyscf import SkalaKS as CpuSkalaKS # noqa: E402 -from skala.pyscf.features import generate_features # noqa: E402 +from skala.pyscf.evaluation import FeatureSpec # noqa: E402 from skala.pyscf.gradients import SkalaRKSGradient as CpuSkalaRKSGradient # noqa: E402 +from skala.pyscf.model_chunking import evaluate_model_features # noqa: E402 from skala.utils import torch_allocator # noqa: E402 from pyscf import gto # noqa: E402 @@ -220,8 +221,8 @@ def finite_difference_nuc_grad( ) -> tuple[torch.Tensor, torch.Tensor]: """Calculates the gradient in Exc w.r.t. nuclear coordinates numerically""" # mol_.verbose = 2 - mol_feats = generate_features( - mol, rdm1, minimal_grid(mol), set(weight_sum.features), gpu=True + mol_feats = evaluate_model_features( + mol, rdm1, minimal_grid(mol), FeatureSpec(weight_sum.features) ) def weight_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: @@ -278,8 +279,8 @@ def finite_difference_nuc_grad( def dens_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.cpu().numpy(), "bohr", symmetry=None) - mol_feats = generate_features( - mol_, rdm1, grid, set(dens_sum.features), gpu=True + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(dens_sum.features) ) return dens_sum.get_exc(mol_feats) @@ -339,8 +340,8 @@ def finite_difference_nuc_grad( def grad_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.cpu().numpy(), "bohr", symmetry=None) - mol_feats = generate_features( - mol_, rdm1, grid, set(grad_func.features), gpu=True + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(grad_func.features) ) return grad_func.get_exc(mol_feats) @@ -396,8 +397,8 @@ def finite_difference_nuc_grad( def kin_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.cpu().numpy(), "bohr", symmetry=None) - mol_feats = generate_features( - mol_, rdm1, grid, set(kin_func.features), gpu=True + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(kin_func.features) ) return kin_func.get_exc(mol_feats) diff --git a/skala/tests/test_model_chunking.py b/skala/tests/test_model_chunking.py index 6bd7d59b..b6462c1e 100644 --- a/skala/tests/test_model_chunking.py +++ b/skala/tests/test_model_chunking.py @@ -5,6 +5,7 @@ import pytest import torch from skala.features import Feature, FeatureMap +from skala.functional.base import ExcFunctionalBase from skala.pyscf import model_chunking from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec @@ -60,7 +61,10 @@ def fake_estimate_max_model_atoms_per_chunk( dm=torch.eye(1, dtype=torch.float64), grids=cast(Grid, object()), atom_major_raw_features=raw_features, - feature_function=MGGAFeatureFunction(feature_spec), + feature_plan=model_chunking.ModelFeaturePlan( + raw_feature_function=MGGAFeatureFunction(feature_spec), + model_feature_spec=feature_spec, + ), deriv_order=1, ) @@ -79,6 +83,63 @@ def fake_estimate_max_model_atoms_per_chunk( assert torch.equal(chunks[2].grid_indices, torch.tensor([0, 1, 2])) +def test_chunked_feature_gradients_match_unchunked( + monkeypatch: pytest.MonkeyPatch, +) -> None: + atomic_grid_sizes = torch.tensor([3, 1, 2, 1]) + point_ids = torch.arange(7, dtype=torch.float64) + atom_ids = torch.arange(4, dtype=torch.float64) + differentiable_features: FeatureMap = { + Feature.DENSITY: point_ids.reshape(1, -1).requires_grad_(), + Feature.GRID_WEIGHTS: (point_ids + 10).requires_grad_(), + Feature.COARSE_0_ATOMIC_COORDS: atom_ids[:, None] + .expand(-1, 3) + .clone() + .requires_grad_(), + } + model_features: FeatureMap = { + **differentiable_features, + Feature.ATOMIC_GRID_SIZES: atomic_grid_sizes, + } + + class TestFunctional(ExcFunctionalBase): + features = list(model_features) + + def __init__(self) -> None: + super().__init__() + self.calls = 0 + + def get_exc(self, mol: FeatureMap) -> torch.Tensor: + self.calls += 1 + return ( + mol[Feature.DENSITY].square() * mol[Feature.GRID_WEIGHTS] + ).sum() + mol[Feature.COARSE_0_ATOMIC_COORDS].square().sum() + + monkeypatch.setattr( + model_chunking, + "estimate_max_model_atoms_per_chunk", + lambda **kwargs: {1: 2, 2: 1, 3: 1}, + ) + functional = TestFunctional() + reference = torch.autograd.grad( + functional.get_exc(model_features), tuple(differentiable_features.values()) + ) + + actual = model_chunking.evaluate_chunked_feature_gradients( + functional, + dm=torch.eye(1, dtype=torch.float64), + model_features=model_features, + differentiable_features=set(differentiable_features), + max_memory_in_mb=100, + ) + + for feature_name, reference_gradient in zip( + differentiable_features, reference, strict=True + ): + torch.testing.assert_close(actual[feature_name], reference_gradient) + assert functional.calls == 4 + + def test_atom_grid_chunks_pack_equal_sizes_up_to_cap() -> None: chunks = model_chunking._make_atom_grid_chunks( torch.tensor([2, 2, 2, 2, 2]), max_atoms_per_grid_size={2: 2} diff --git a/skala/tests/test_pyscf_gradients.py b/skala/tests/test_pyscf_gradients.py index b3d064a7..8f4817bf 100644 --- a/skala/tests/test_pyscf_gradients.py +++ b/skala/tests/test_pyscf_gradients.py @@ -6,12 +6,13 @@ from skala.features import Feature, FeatureMap from skala.functional.base import ExcFunctionalBase from skala.pyscf import SkalaKS -from skala.pyscf.features import generate_features +from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.gradients import ( SkalaRKSGradient, SkalaUKSGradient, veff_and_expl_nuc_grad, ) +from skala.pyscf.model_chunking import evaluate_model_features from pyscf import dft, gto, scf from tests.ridders import num_grad_ridders @@ -122,8 +123,8 @@ def finite_difference_nuc_grad( ) -> tuple[torch.Tensor, torch.Tensor]: """Calculates the gradient in Exc w.r.t. nuclear coordinates numerically""" # mol_.verbose = 2 - mol_feats = generate_features( - mol, rdm1, minimal_grid(mol), set(weight_sum.features) + mol_feats = evaluate_model_features( + mol, rdm1, minimal_grid(mol), FeatureSpec(weight_sum.features) ) def weight_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: @@ -193,7 +194,9 @@ def finite_difference_nuc_grad( def dens_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.numpy(), "bohr", symmetry=None) - mol_feats = generate_features(mol_, rdm1, grid, set(dens_sum.features)) + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(dens_sum.features) + ) return dens_sum.get_exc(mol_feats) @@ -248,7 +251,9 @@ def finite_difference_nuc_grad( def grad_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.numpy(), "bohr", symmetry=None) - mol_feats = generate_features(mol_, rdm1, grid, set(grad_func.features)) + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(grad_func.features) + ) return grad_func.get_exc(mol_feats) @@ -311,7 +316,9 @@ def finite_difference_nuc_grad( def kin_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: """Exc wrapper for the finite difference""" mol_.set_geom_(nuc_coords.numpy(), "bohr", symmetry=None) - mol_feats = generate_features(mol_, rdm1, grid, set(kin_func.features)) + mol_feats = evaluate_model_features( + mol_, rdm1, grid, FeatureSpec(kin_func.features) + ) return kin_func.get_exc(mol_feats) diff --git a/skala/tests/test_xc_integrator.py b/skala/tests/test_xc_integrator.py index c4049a66..b021bba3 100644 --- a/skala/tests/test_xc_integrator.py +++ b/skala/tests/test_xc_integrator.py @@ -1,8 +1,10 @@ import pytest import torch -from skala.features import Feature, FeatureMap +from skala.features import Feature +from skala.pyscf import ao_evaluation as ao_evaluation_module from skala.pyscf import xc_integrator as xc_integrator_module from skala.pyscf.grids import SkalaGrids +from skala.pyscf.model_chunking import ModelFeatureChunk from skala.pyscf.xc_integrator import XCIntegrator, XCResult from pyscf import dft, gto @@ -87,22 +89,43 @@ def test_xc_integrator_returns_tensors_and_xc_only_response( mol = gto.M(atom="H 0 0 0; H 0 0 0.74", basis="sto-3g", verbose=0) grids = SkalaGrids(mol) - def fake_generate_features( - mol: gto.Mole, + def fake_evaluate_raw_features( dm: torch.Tensor, + mol: gto.Mole, grids: object, - features: set[Feature], + feature_function: object, **kwargs: object, - ) -> FeatureMap: - return { - Feature.DENSITY: dm.sum().reshape(1), - Feature.GRID_WEIGHTS: torch.tensor([2.0], dtype=dm.dtype), - } + ) -> torch.Tensor: + return dm.sum().reshape(1) + + class FakeModelFeatureChunker: + def __init__( + self, + mol: gto.Mole, + dm: torch.Tensor, + grids: object, + atom_major_raw_features: torch.Tensor, + **kwargs: object, + ) -> None: + self.raw_features = atom_major_raw_features + + def __iter__(self) -> object: + yield ModelFeatureChunk( + grid_indices=torch.zeros(1, dtype=torch.int64), + raw_features=self.raw_features, + model_features={ + Feature.DENSITY: self.raw_features, + Feature.GRID_WEIGHTS: self.raw_features.new_tensor([2.0]), + }, + ) monkeypatch.setattr( - xc_integrator_module, - "generate_features", - fake_generate_features, + ao_evaluation_module, + "evaluate_raw_features_auto_chunk", + fake_evaluate_raw_features, + ) + monkeypatch.setattr( + xc_integrator_module, "ModelFeatureChunker", FakeModelFeatureChunker ) integrator = XCIntegrator(QuadraticFunctional()) dm = torch.tensor([[1.0, 2.0], [2.0, 3.0]], dtype=torch.float64) @@ -111,7 +134,7 @@ def fake_generate_features( response = integrator.gen_response(mol, grids, dm.detach().clone()) assert isinstance(result, XCResult) - torch.testing.assert_close(result.electron_count, dm.new_tensor(16.0)) + torch.testing.assert_close(result.electron_count, dm.new_tensor([16.0, 16.0])) torch.testing.assert_close(result.energy, dm.new_tensor(128.0)) torch.testing.assert_close(result.potential, torch.full_like(dm, 32.0)) torch.testing.assert_close(response(torch.ones_like(dm)), torch.full_like(dm, 16.0)) From adda766266b9e69d671608b8c3419e3cbc1365f3 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Wed, 2 Sep 2026 15:27:30 +0200 Subject: [PATCH 2/9] improve test --- skala/tests/test_ao_screening.py | 42 +++++++++----------------------- 1 file changed, 12 insertions(+), 30 deletions(-) diff --git a/skala/tests/test_ao_screening.py b/skala/tests/test_ao_screening.py index 74a3bcd1..63f80d6b 100644 --- a/skala/tests/test_ao_screening.py +++ b/skala/tests/test_ao_screening.py @@ -20,13 +20,11 @@ _resolve_ao_block_size, evaluate_ao_features_blockwise, ) -from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.feature_math import MGGAFeatureFunction from skala.pyscf.grids import SkalaGrids from skala.pyscf.model_chunking import ( ModelFeatureChunk, - ModelFeatureChunker, ModelFeaturePlan, ) from skala.pyscf.numint import SkalaNumInt @@ -253,7 +251,7 @@ def test_active_cpu_ao_indices(carbon: gto.Mole) -> None: assert empty.size == 0 -def test_dense_ao_evaluation_uses_model_chunking( +def test_dense_model_evaluation_uses_model_chunks( monkeypatch: pytest.MonkeyPatch, ) -> None: """Keep model chunking independent from the AO screening decision.""" @@ -265,40 +263,24 @@ def test_dense_ao_evaluation_uses_model_chunking( "estimate_max_model_atoms_per_chunk", lambda *args, **kwargs: {atom_grid_size: 1}, ) - original_chunker = model_chunking_module.ModelFeatureChunker - chunker_calls = 0 - def counting_chunker( - mol: gto.Mole, - dm: torch.Tensor, - grids: Grid, - atom_major_raw_features: torch.Tensor, - feature_plan: ModelFeaturePlan, - deriv_order: int, - max_memory_in_mb: int | None = None, - safety_fraction: float = 0.8, - ) -> ModelFeatureChunker: - nonlocal chunker_calls - chunker_calls += 1 - return original_chunker( - mol, - dm, - grids, - atom_major_raw_features, - feature_plan, - deriv_order, - max_memory_in_mb, - safety_fraction, - ) + class CountingFunctional(QuadraticFunctional): + def __init__(self) -> None: + super().__init__() + self.calls = 0 - monkeypatch.setattr(xc_integrator_module, "ModelFeatureChunker", counting_chunker) - integrator = XCIntegrator(QuadraticFunctional()) + def get_exc(self, mol: FeatureMap) -> torch.Tensor: + self.calls += 1 + return super().get_exc(mol) + + functional = CountingFunctional() + integrator = XCIntegrator(functional) dm = torch.as_tensor(dft.RKS(mol).get_init_guess()) with force_ao_screening(False): integrator(mol, grids, dm) - assert chunker_calls == 1 + assert functional.calls == mol.natm def test_resolve_ao_block_size_modes(carbon: gto.Mole) -> None: From c1498f25b7d338b17a3ae1a22395e6a2db81aea9 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Wed, 2 Sep 2026 21:32:39 +0200 Subject: [PATCH 3/9] model chunking improvements --- skala/src/skala/pyscf/model_chunking.py | 64 ++++++++++++--------- skala/tests/test_model_chunking.py | 74 +++++++++++++++++++++++++ 2 files changed, 113 insertions(+), 25 deletions(-) diff --git a/skala/src/skala/pyscf/model_chunking.py b/skala/src/skala/pyscf/model_chunking.py index 99636992..abe44d13 100644 --- a/skala/src/skala/pyscf/model_chunking.py +++ b/skala/src/skala/pyscf/model_chunking.py @@ -21,6 +21,7 @@ from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.features import get_grid_features +from skala.pyscf.gradient_core import feature_derivatives from skala.pyscf.memory_estimators import ( estimate_max_model_atoms_per_chunk, ) @@ -312,7 +313,12 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: ].index_select(0, atom_indices) if feature_spec.requests(Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE): - max_size = int(model_features[Feature.ATOMIC_GRID_SIZES].max().item()) + max_size = int( + self._grid_features[Feature.ATOMIC_GRID_SIZES] + .index_select(0, atom_indices) + .max() + .item() + ) model_features[Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE] = torch.zeros( max_size, 0, @@ -334,6 +340,27 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: ) +def _evaluate_feature_gradients( + functional: ExcFunctionalBase, + model_features: FeatureMap, + differentiable_features: set[Feature], +) -> FeatureMap: + inputs = { + feature_name: model_features[feature_name] + for feature_name in differentiable_features + } + if not inputs: + return {} + + def evaluate(*input_values: Tensor) -> Tensor: + return functional.get_exc( + model_features | dict(zip(inputs, input_values, strict=True)) + ) + + gradients = feature_derivatives(evaluate, tuple(inputs.values())) + return dict(zip(inputs, gradients, strict=True)) + + def evaluate_chunked_feature_gradients( functional: ExcFunctionalBase, dm: Tensor, @@ -346,24 +373,18 @@ def evaluate_chunked_feature_gradients( atomic_grid_sizes = model_features[Feature.ATOMIC_GRID_SIZES] feature_spec = FeatureSpec(functional.features) if not feature_spec.supports_spatial_decomposition: - full_inputs = { - feature_name: model_features[feature_name].detach().requires_grad_() - for feature_name in differentiable_features - } - if not full_inputs: - return {} full_features = { feature_name: feature_value for feature_name, feature_value in model_features.items() if feature_spec.requests(feature_name) - } | full_inputs - local_gradients = torch.autograd.grad( - functional.get_exc(full_features), tuple(full_inputs.values()) - ) - return { - feature_name: gradient.detach() - for feature_name, gradient in zip(full_inputs, local_gradients, strict=True) } + full_features |= { + feature_name: model_features[feature_name] + for feature_name in differentiable_features + } + return _evaluate_feature_gradients( + functional, full_features, differentiable_features + ) chunk_indices = _make_model_chunk_indices( dm, @@ -410,17 +431,10 @@ def evaluate_chunked_feature_gradients( else: raise ValueError(f"Unsupported model feature: {feature_name}") - chunk_inputs = [] - for feature_name in differentiable_features: - local_input = chunk_features[feature_name].detach().requires_grad_() - chunk_features[feature_name] = local_input - chunk_inputs.append(local_input) - - energy_chunk = functional.get_exc(chunk_features) - local_gradients = torch.autograd.grad(energy_chunk, tuple(chunk_inputs)) - for feature_name, local_gradient in zip( - differentiable_features, local_gradients, strict=True - ): + local_gradients = _evaluate_feature_gradients( + functional, chunk_features, differentiable_features + ) + for feature_name, local_gradient in local_gradients.items(): if feature_name in _AO_DERIVED_FEATURES: gradients[feature_name].index_copy_( -1, indices.grid_indices, local_gradient.detach() diff --git a/skala/tests/test_model_chunking.py b/skala/tests/test_model_chunking.py index b6462c1e..cb6bc7d8 100644 --- a/skala/tests/test_model_chunking.py +++ b/skala/tests/test_model_chunking.py @@ -83,6 +83,35 @@ def fake_estimate_max_model_atoms_per_chunk( assert torch.equal(chunks[2].grid_indices, torch.tensor([0, 1, 2])) +def test_model_feature_chunker_builds_bound_shape_from_internal_grid_sizes( + monkeypatch: pytest.MonkeyPatch, +) -> None: + atomic_grid_sizes = torch.tensor([3, 1, 2, 1]) + + monkeypatch.setattr( + model_chunking, + "get_grid_features", + lambda *args, **kwargs: {Feature.ATOMIC_GRID_SIZES: atomic_grid_sizes}, + ) + + raw_feature_spec = FeatureSpec({Feature.DENSITY, Feature.ATOMIC_GRID_SIZES}) + chunker = model_chunking.ModelFeatureChunker( + mol=cast(gto.Mole, type("FakeMole", (), {"natm": 4})()), + dm=torch.eye(1, dtype=torch.float64), + grids=cast(Grid, object()), + atom_major_raw_features=torch.arange(7, dtype=torch.float64).reshape(1, -1), + feature_plan=model_chunking.ModelFeaturePlan( + raw_feature_function=MGGAFeatureFunction(raw_feature_spec), + model_feature_spec=FeatureSpec({Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE}), + ), + deriv_order=1, + ) + + (chunk,) = tuple(chunker) + assert set(chunk.model_features) == {Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE} + assert chunk.model_features[Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE].shape == (3, 0) + + def test_chunked_feature_gradients_match_unchunked( monkeypatch: pytest.MonkeyPatch, ) -> None: @@ -140,6 +169,51 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: assert functional.calls == 4 +@pytest.mark.parametrize("supports_spatial_decomposition", [False, True]) +@pytest.mark.parametrize("constant_energy", [False, True]) +def test_feature_gradients_preserve_zero_gradient_contract( + monkeypatch: pytest.MonkeyPatch, + supports_spatial_decomposition: bool, + constant_energy: bool, +) -> None: + density = torch.tensor([[2.0, 3.0]], dtype=torch.float64) + grid_weights = torch.tensor([4.0, 5.0], dtype=torch.float64) + model_features: FeatureMap = { + Feature.DENSITY: density, + Feature.GRID_WEIGHTS: grid_weights, + Feature.ATOMIC_GRID_SIZES: torch.tensor([2]), + } + + class TestFunctional(ExcFunctionalBase): + features = [Feature.DENSITY, Feature.GRID_WEIGHTS] + if supports_spatial_decomposition: + features.append(Feature.ATOMIC_GRID_SIZES) + + def get_exc(self, mol: FeatureMap) -> torch.Tensor: + if constant_energy: + return mol[Feature.DENSITY].new_tensor(1.0) + return mol[Feature.DENSITY].square().sum() + + monkeypatch.setattr( + model_chunking, + "estimate_max_model_atoms_per_chunk", + lambda **kwargs: {2: 1}, + ) + + actual = model_chunking.evaluate_chunked_feature_gradients( + TestFunctional(), + dm=torch.eye(1, dtype=torch.float64), + model_features=model_features, + differentiable_features={Feature.DENSITY, Feature.GRID_WEIGHTS}, + ) + + expected_density = torch.zeros_like(density) if constant_energy else 2 * density + torch.testing.assert_close(actual[Feature.DENSITY], expected_density) + torch.testing.assert_close( + actual[Feature.GRID_WEIGHTS], torch.zeros_like(grid_weights) + ) + + def test_atom_grid_chunks_pack_equal_sizes_up_to_cap() -> None: chunks = model_chunking._make_atom_grid_chunks( torch.tensor([2, 2, 2, 2, 2]), max_atoms_per_grid_size={2: 2} From f1ffc6ab7c8da6bf648d7f0b90796d19bde24269 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Wed, 2 Sep 2026 23:03:38 +0200 Subject: [PATCH 4/9] refactoring --- skala/src/skala/features.py | 28 +++++ skala/src/skala/gpu4pyscf/gradients.py | 130 +++----------------- skala/src/skala/pyscf/evaluation.py | 89 ++++---------- skala/src/skala/pyscf/feature_math.py | 56 +++++---- skala/src/skala/pyscf/gradient_core.py | 132 +++++++++++++++++++- skala/src/skala/pyscf/gradients.py | 122 +++---------------- skala/src/skala/pyscf/model_chunking.py | 135 ++++++++++++--------- skala/src/skala/pyscf/xc_integrator.py | 25 ++-- skala/tests/test_ao_screening.py | 38 +++--- skala/tests/test_evaluation.py | 94 +++++++------- skala/tests/test_gpu4pyscf_ao_screening.py | 7 +- skala/tests/test_model_chunking.py | 71 ++++++++--- 12 files changed, 476 insertions(+), 451 deletions(-) diff --git a/skala/src/skala/features.py b/skala/src/skala/features.py index 04baf73d..e54dfa83 100644 --- a/skala/src/skala/features.py +++ b/skala/src/skala/features.py @@ -2,6 +2,7 @@ """Names of built-in molecular features.""" +from collections.abc import Iterable from enum import Enum from typing import TYPE_CHECKING, TypeAlias @@ -26,4 +27,31 @@ class Feature(str, Enum): # noqa: UP042 - Python 3.10-compatible StrEnum __str__ = str.__str__ +AO_FEATURES = frozenset( + { + Feature.DENSITY, + Feature.GRAD, + Feature.KIN, + Feature.LAPL, + } +) + + +def ao_derivative_order(features: Iterable[Feature]) -> int: + """Return the highest AO derivative order required by the features. + + Args: + features: Molecular features to inspect. + + Returns: + Required AO derivative order, or zero when no AO feature is present. + """ + ao_features = AO_FEATURES & set(features) + if Feature.LAPL in ao_features: + return 2 + if ao_features & {Feature.GRAD, Feature.KIN}: + return 1 + return 0 + + FeatureMap: TypeAlias = dict[Feature, "Tensor"] diff --git a/skala/src/skala/gpu4pyscf/gradients.py b/skala/src/skala/gpu4pyscf/gradients.py index ab15ba23..9e5547da 100644 --- a/skala/src/skala/gpu4pyscf/gradients.py +++ b/skala/src/skala/gpu4pyscf/gradients.py @@ -2,7 +2,7 @@ """Modification of PySCF nuclear gradient object to work with Skala functional.""" -import logging +from collections.abc import Iterator from typing import Any import cupy as cp @@ -19,17 +19,10 @@ from skala.dispersion import DFTD3Dispersion from skala.features import Feature from skala.functional.base import ExcFunctionalBase -from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.gradient_core import ( - contract_ao_derivative_block, - grid_derivative_block, + assemble_nuclear_gradient, + evaluate_nuclear_feature_derivatives, ) -from skala.pyscf.model_chunking import ( - evaluate_chunked_feature_gradients, - evaluate_model_features, -) - -LOG = logging.getLogger(__name__) def veff_and_expl_nuc_grad( @@ -45,41 +38,6 @@ def veff_and_expl_nuc_grad( - 2nd tuple argument: explicit contributions to the nuclear gradient """ - SUPPORTED_FEATS = { - Feature.DENSITY, - Feature.GRAD, - Feature.KIN, - Feature.GRID_COORDS, - Feature.GRID_WEIGHTS, - Feature.ATOMIC_GRID_WEIGHTS, - Feature.COARSE_0_ATOMIC_COORDS, - } - - if nuc_grad_feats is None: # generate feature list from functional features - nuc_grad_feats = set(functional.features) - - # Integer-valued features have no nuclear gradient — always discard them - nuc_grad_feats.discard(Feature.ATOMIC_GRID_SIZES) - nuc_grad_feats.discard(Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE) - - # check for unsupported features - unsupported_feats = {feat for feat in nuc_grad_feats if feat not in SUPPORTED_FEATS} - if unsupported_feats != set(): - raise NotImplementedError( - f"Not supported features for nuclear gradient: {unsupported_feats}" - ) - - LOG.debug("nuc_grad_feats = %s", nuc_grad_feats) - - # determine the maximum ao derivative needed - if Feature.GRAD in nuc_grad_feats or Feature.KIN in nuc_grad_feats: - ao_deriv = 2 - elif Feature.DENSITY in nuc_grad_feats: - ao_deriv = 1 - else: - ao_deriv = 0 - - # Get the derivatives of the weights per atom and make sure the grid is blocked per atom, no padding, etc. coord_list = [] weight_list = [] for coords, weight in grids_noresponse_cc(grid): @@ -89,78 +47,30 @@ def veff_and_expl_nuc_grad( grid_ = grid.copy() grid_.coords = cp.concatenate(coord_list) grid_.weights = cp.concatenate(weight_list) - mol_feats = evaluate_model_features( + ao_deriv, derivatives = evaluate_nuclear_feature_derivatives( + functional, mol, - rdm1, grid_, - FeatureSpec(functional.features) | {Feature.ATOMIC_GRID_SIZES}, - ) - - # Discard atomic_grid_weights from VJP features: d(atomic_grid_weights)/dR = 0 - # because they are raw quadrature weights that depend only on the radial/angular - # grid rule, not on nuclear positions. They still pass through as other_feats. - nuc_grad_feats.discard(Feature.ATOMIC_GRID_WEIGHTS) - - dExc = evaluate_chunked_feature_gradients( - functional, rdm1, - mol_feats, nuc_grad_feats, ) - LOG.debug("chunked autograd gradients for nuclear features done") - - nao = rdm1.shape[-1] - veff = torch.zeros((2, 3, nao, nao), dtype=rdm1.dtype, device=rdm1.device) - nuc_grad = torch.zeros((mol.natm, 3), dtype=rdm1.dtype, device=rdm1.device) - - atm_start = 0 - for atm_id, (coords, weight, weight1) in enumerate(grids_response_cc(grid)): - mask = dft.gen_grid.make_mask(mol, coords) - ao = from_dlpack( - dft.numint.eval_ao( - mol, - coords, - deriv=ao_deriv, - non0tab=mask, # cutoff=grid.cutoff + def atom_grid_blocks() -> Iterator[tuple[torch.Tensor, int, torch.Tensor]]: + for coords, weight, weight1 in grids_response_cc(grid): + mask = dft.gen_grid.make_mask(mol, coords) + ao = from_dlpack( + dft.numint.eval_ao( + mol, + coords, + deriv=ao_deriv, + non0tab=mask, + ) ) - ) - if ao_deriv == 0: - ao = ao[None, ...] - atm_end = atm_start + weight.shape[0] - dExc_atm = grid_derivative_block(dExc, atm_start, atm_end) - - # Calculate the contribution to veff for this atomic grid - veff_atm = contract_ao_derivative_block(ao, dExc_atm) - - if Feature.GRID_COORDS in dExc_atm: - # also add the explicit grid coordinate dependence - nuc_grad[atm_id] += dExc_atm[Feature.GRID_COORDS].sum(dim=0) - - if Feature.GRID_WEIGHTS in dExc_atm: - Exc_dgw = dExc_atm[Feature.GRID_WEIGHTS] - nuc_grad += from_dlpack(weight1) @ Exc_dgw - # add the grid coordinate dependence via the density-like quantities to the nuclear gradient - # we get those from the veff block. This tends to largely cancel with the grid_weights derivative, - # so that's why we include it here. - if len(rdm1.shape) == 2: - nuc_grad[atm_id] += torch.einsum("sxpq,qp->x", veff_atm, rdm1) - else: - nuc_grad[atm_id] += torch.einsum("sxpq,sqp->x", veff_atm, rdm1) * 2 - - veff += veff_atm - atm_start = atm_end - - if Feature.COARSE_0_ATOMIC_COORDS in nuc_grad_feats: - nuc_grad += dExc[Feature.COARSE_0_ATOMIC_COORDS] - - # finalize - if len(rdm1.shape) == 2: - veff = veff.sum(0) / 2 - - LOG.debug("veff and explicit components for nuclear gradient calculated") - - return -veff, nuc_grad + if ao_deriv == 0: + ao = ao[None, ...] + yield ao, weight.shape[0], from_dlpack(weight1) + + return assemble_nuclear_gradient(derivatives, rdm1, mol.natm, atom_grid_blocks()) def nuc_grad_from_veff( diff --git a/skala/src/skala/pyscf/evaluation.py b/skala/src/skala/pyscf/evaluation.py index 55e04412..dccb4cb0 100644 --- a/skala/src/skala/pyscf/evaluation.py +++ b/skala/src/skala/pyscf/evaluation.py @@ -2,19 +2,13 @@ """Feature requirements and numerical-evaluation policy.""" -from collections.abc import Iterable +from __future__ import annotations + +from collections.abc import Iterable, Iterator from dataclasses import dataclass -from skala.features import Feature +from skala.features import AO_FEATURES, Feature -_AO_FEATURES = frozenset( - { - Feature.DENSITY, - Feature.GRAD, - Feature.KIN, - Feature.LAPL, - } -) _ATOMIC_LAYOUT_FEATURES = frozenset( { Feature.ATOMIC_GRID_WEIGHTS, @@ -25,90 +19,49 @@ class FeatureSpec: - """Normalized feature names and their evaluation requirements.""" + """Normalized set of named molecular features.""" - def __init__(self, names: Iterable[Feature]) -> None: - self._names = frozenset(names) + def __init__(self, features: Iterable[Feature]) -> None: + self._features = frozenset(features) - @property - def names(self) -> frozenset[Feature]: - """Return the normalized feature names.""" - return self._names + def __iter__(self) -> Iterator[Feature]: + return iter(self._features) def __eq__(self, other: object) -> bool: if not isinstance(other, FeatureSpec): return NotImplemented - return self.names == other.names + return self._features == other._features def __hash__(self) -> int: - return hash(self.names) + return hash(self._features) def requests(self, feature: Feature) -> bool: """Return whether a feature is requested.""" - return feature in self.names + return feature in self._features - def __or__( - self, other: "FeatureSpec | set[Feature] | frozenset[Feature]" - ) -> "FeatureSpec": - """Return the union with another specification or feature set. - - Args: - other: Feature specification or set to combine with this one. - - Returns: - A normalized feature specification containing both operands. - """ - other_names = other.names if isinstance(other, FeatureSpec) else other - return FeatureSpec(self.names | other_names) - - @property - def with_density(self) -> bool: - """Return whether density is requested.""" - return self.requests(Feature.DENSITY) + def __or__(self, other: FeatureSpec | Iterable[Feature]) -> FeatureSpec: + """Return a feature specification containing both operands.""" + return FeatureSpec(self._features | frozenset(other)) @property - def with_grad(self) -> bool: - """Return whether the density gradient is requested.""" - return self.requests(Feature.GRAD) - - @property - def with_kin(self) -> bool: - """Return whether kinetic-energy density is requested.""" - return self.requests(Feature.KIN) - - @property - def with_lapl(self) -> bool: - """Return whether the density Laplacian is requested.""" - return self.requests(Feature.LAPL) + def ao_features(self) -> frozenset[Feature]: + """Return the requested AO-derived features.""" + return self._features & AO_FEATURES @property def requires_ao_evaluation(self) -> bool: """Return whether AO-derived features are requested.""" - return bool(self.names & _AO_FEATURES) - - @property - def mgga_feature_count(self) -> int: - """Return the scalar width of the requested meta-GGA features.""" - return self.with_density + 3 * self.with_grad + self.with_kin + self.with_lapl - - @property - def ao_derivative_order(self) -> int: - """Return the highest AO derivative order needed by the features.""" - if Feature.LAPL in self.names: - return 2 - if self.names & {Feature.GRAD, Feature.KIN}: - return 1 - return 0 + return bool(self.ao_features) @property def requires_atomic_layout(self) -> bool: """Return whether grid points must retain per-atom ordering.""" - return bool(self.names & _ATOMIC_LAYOUT_FEATURES) + return bool(self._features & _ATOMIC_LAYOUT_FEATURES) @property def supports_spatial_decomposition(self) -> bool: """Return whether spatial decomposition is supported.""" - return Feature.ATOMIC_GRID_SIZES in self.names + return Feature.ATOMIC_GRID_SIZES in self._features @dataclass(frozen=True) diff --git a/skala/src/skala/pyscf/feature_math.py b/skala/src/skala/pyscf/feature_math.py index deb8a223..f316d030 100644 --- a/skala/src/skala/pyscf/feature_math.py +++ b/skala/src/skala/pyscf/feature_math.py @@ -3,12 +3,12 @@ """Raw density-feature mathematics and model formatting.""" from abc import ABC, abstractmethod +from collections.abc import Iterable import torch from torch import nn -from skala.features import Feature, FeatureMap -from skala.pyscf.evaluation import FeatureSpec +from skala.features import AO_FEATURES, Feature, FeatureMap, ao_derivative_order def maybe_expand_and_divide( @@ -40,31 +40,43 @@ def to_dict(self, features: torch.Tensor) -> FeatureMap: ... class MGGAFeatureFunction(LinearFeature): """Evaluate the requested linear meta-GGA density features.""" - def __init__(self, feature_spec: FeatureSpec) -> None: + def __init__(self, features: Iterable[Feature]) -> None: super().__init__() - if not feature_spec.requires_ao_evaluation: + self._features = frozenset(features) + unsupported = self._features - AO_FEATURES + if unsupported: + unsupported_names = ", ".join( + sorted(str(feature) for feature in unsupported) + ) + raise ValueError(f"Unsupported MGGA features: {unsupported_names}") + if not self._features: raise ValueError("At least one AO-derived feature must be selected.") - self.feature_spec = feature_spec - self.deriv = feature_spec.ao_derivative_order - self.nfeats = feature_spec.mgga_feature_count + + self.deriv = ao_derivative_order(self._features) + self.nfeats = ( + (Feature.DENSITY in self._features) + + 3 * (Feature.GRAD in self._features) + + (Feature.KIN in self._features) + + (Feature.LAPL in self._features) + ) def to_dict(self, features: torch.Tensor) -> FeatureMap: """Convert a packed feature tensor to its named feature tensors.""" feature_index = 0 feature_dict: FeatureMap = {} - if self.feature_spec.with_density: + if Feature.DENSITY in self._features: feature_dict[Feature.DENSITY] = features[..., feature_index, :] feature_index += 1 - if self.feature_spec.with_grad: + if Feature.GRAD in self._features: feature_dict[Feature.GRAD] = features[ ..., feature_index : feature_index + 3, : ] feature_index += 3 - if self.feature_spec.with_kin: + if Feature.KIN in self._features: feature_dict[Feature.KIN] = features[..., feature_index, :] feature_index += 1 - if self.feature_spec.with_lapl: + if Feature.LAPL in self._features: feature_dict[Feature.LAPL] = features[..., feature_index, :] return feature_dict @@ -88,34 +100,34 @@ def forward(self, dm: torch.Tensor, ao: torch.Tensor) -> torch.Tensor: c0 = dm_view @ ao[0] feature_index = 0 - if self.feature_spec.with_density: + if Feature.DENSITY in self._features: features[..., feature_index, :] = torch.sum(c0 * ao[0, None, :, :], dim=-2) feature_index += 1 - if self.feature_spec.with_grad: + if Feature.GRAD in self._features: for component in range(3): features[..., feature_index, :] = 2 * torch.sum( c0 * ao[component + 1, None, :, :], dim=-2 ) feature_index += 1 - if self.feature_spec.with_kin or self.feature_spec.with_lapl: + if Feature.KIN in self._features or Feature.LAPL in self._features: for component in range(3): ci = dm_view @ ao[component + 1] features[..., feature_index, :] += 0.5 * torch.sum( ci * ao[component + 1, None, :, :], dim=-2 ) - if self.feature_spec.with_kin: + if Feature.KIN in self._features: feature_index += 1 - if self.feature_spec.with_lapl: + if Feature.LAPL in self._features: features[..., feature_index, :] = ( 4 * features[..., feature_index - 1, :] ) else: features[..., feature_index, :] *= 4.0 - if self.feature_spec.with_lapl: + if Feature.LAPL in self._features: for component in (4, 7, 9): features[..., feature_index, :] += 2 * torch.sum( c0 * ao[component, None, :, :], dim=-2 @@ -139,11 +151,11 @@ def vjp(self, ao: torch.Tensor, cotangent: torch.Tensor) -> torch.Tensor: left = weights.new_zeros((weights.shape[0], nao, ngrids)) feature_index = 0 - if self.feature_spec.with_density: + if Feature.DENSITY in self._features: left += weights[:, feature_index, None, :] * phi feature_index += 1 - if self.feature_spec.with_grad: + if Feature.GRAD in self._features: for component in range(3): left.addcmul_( weights[:, feature_index + component, None, :], @@ -153,18 +165,18 @@ def vjp(self, ao: torch.Tensor, cotangent: torch.Tensor) -> torch.Tensor: feature_index += 3 derivative_weight = weights.new_zeros((weights.shape[0], ngrids)) - if self.feature_spec.with_kin: + if Feature.KIN in self._features: derivative_weight += 0.5 * weights[:, feature_index] feature_index += 1 - if self.feature_spec.with_lapl: + if Feature.LAPL in self._features: laplacian_weight = weights[:, feature_index] derivative_weight += 2 * laplacian_weight for component in (4, 7, 9): left.addcmul_(laplacian_weight[:, None, :], ao[component], value=2) result = left @ phi.transpose(-1, -2) - if self.feature_spec.with_kin or self.feature_spec.with_lapl: + if Feature.KIN in self._features or Feature.LAPL in self._features: for component in range(1, 4): weighted_derivative = derivative_weight[:, None, :] * ao[component] result += weighted_derivative @ ao[component].transpose(-1, -2) diff --git a/skala/src/skala/pyscf/gradient_core.py b/skala/src/skala/pyscf/gradient_core.py index 48ea2a22..3bdd173e 100644 --- a/skala/src/skala/pyscf/gradient_core.py +++ b/skala/src/skala/pyscf/gradient_core.py @@ -9,8 +9,29 @@ from typing import ClassVar, TypeAlias import torch - -from skala.features import Feature, FeatureMap +from torch import Tensor + +from pyscf import gto +from skala.features import AO_FEATURES, Feature, FeatureMap, ao_derivative_order +from skala.functional.base import ExcFunctionalBase +from skala.pyscf.backend import Grid +from skala.pyscf.evaluation import FeatureSpec +from skala.pyscf.model_chunking import ( + evaluate_chunked_feature_gradients, + evaluate_model_features, +) + +SUPPORTED_NUCLEAR_GRADIENT_FEATURES = frozenset( + { + Feature.DENSITY, + Feature.GRAD, + Feature.KIN, + Feature.GRID_COORDS, + Feature.GRID_WEIGHTS, + Feature.ATOMIC_GRID_WEIGHTS, + Feature.COARSE_0_ATOMIC_COORDS, + } +) class _Direction(IntEnum): @@ -146,6 +167,113 @@ def grid_derivative_block( } +def evaluate_nuclear_feature_derivatives( + functional: ExcFunctionalBase, + mol: gto.Mole, + grid: Grid, + rdm1: Tensor, + features: set[Feature] | None = None, + max_memory_in_mb: int | None = None, +) -> tuple[int, FeatureMap]: + """Evaluate model derivatives needed for a nuclear gradient. + + Args: + functional: XC functional whose energy is differentiated. + mol: Molecule associated with the density matrix and grid. + grid: Atom-major integration grid used for feature evaluation. + rdm1: One-particle density matrix. + features: Features to differentiate, defaulting to the functional inputs. + max_memory_in_mb: Optional memory limit for model-gradient chunking. + + Returns: + Required AO derivative order and XC derivatives by feature. + + Raises: + NotImplementedError: If a requested feature has no nuclear-gradient rule. + """ + differentiable_features = set(functional.features if features is None else features) + differentiable_features -= { + Feature.ATOMIC_GRID_SIZES, + Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE, + } + unsupported = differentiable_features - SUPPORTED_NUCLEAR_GRADIENT_FEATURES + if unsupported: + raise NotImplementedError( + f"Not supported features for nuclear gradient: {unsupported}" + ) + + ao_features = differentiable_features & AO_FEATURES + ao_deriv = ao_derivative_order(ao_features) + int(bool(ao_features)) + differentiable_features.discard(Feature.ATOMIC_GRID_WEIGHTS) + model_features = evaluate_model_features( + mol, + rdm1, + grid, + FeatureSpec((*functional.features, Feature.ATOMIC_GRID_SIZES)), + ) + derivatives = evaluate_chunked_feature_gradients( + functional, + rdm1, + model_features, + differentiable_features, + max_memory_in_mb=max_memory_in_mb, + ) + return ao_deriv, derivatives + + +def assemble_nuclear_gradient( + derivatives: FeatureMap, + rdm1: Tensor, + natm: int, + atom_grid_blocks: Iterable[tuple[Tensor, int, Tensor]], +) -> tuple[Tensor, Tensor]: + """Assemble effective-potential and explicit nuclear-gradient contributions. + + Args: + derivatives: XC energy derivatives keyed by molecular feature. + rdm1: One-particle density matrix. + natm: Number of atoms in the molecule. + atom_grid_blocks: Tuples containing AO values, grid-point count, and + grid-weight derivatives for each atom. + + Returns: + Negative effective potential and explicit nuclear gradient. + """ + nao = rdm1.shape[-1] + veff = rdm1.new_zeros((2, 3, nao, nao)) + nuclear_gradient = rdm1.new_zeros((natm, 3)) + + grid_start = 0 + for atom, (ao, grid_size, weight_derivatives) in enumerate(atom_grid_blocks): + grid_end = grid_start + grid_size + atom_derivatives = grid_derivative_block(derivatives, grid_start, grid_end) + atom_veff = contract_ao_derivative_block(ao, atom_derivatives) + + if Feature.GRID_COORDS in atom_derivatives: + nuclear_gradient[atom] += atom_derivatives[Feature.GRID_COORDS].sum(dim=0) + + if Feature.GRID_WEIGHTS in atom_derivatives: + grid_weight_derivative = atom_derivatives[Feature.GRID_WEIGHTS] + nuclear_gradient += weight_derivatives @ grid_weight_derivative + if rdm1.ndim == 2: + nuclear_gradient[atom] += torch.einsum("sxpq,qp->x", atom_veff, rdm1) + else: + nuclear_gradient[atom] += ( + torch.einsum("sxpq,sqp->x", atom_veff, rdm1) * 2 + ) + + veff += atom_veff + grid_start = grid_end + + if Feature.COARSE_0_ATOMIC_COORDS in derivatives: + nuclear_gradient += derivatives[Feature.COARSE_0_ATOMIC_COORDS] + + if rdm1.ndim == 2: + veff = veff.sum(0) / 2 + + return -veff, nuclear_gradient + + def contract_ao_derivative_block( ao: torch.Tensor, feature_derivatives: FeatureMap ) -> torch.Tensor: diff --git a/skala/src/skala/pyscf/gradients.py b/skala/src/skala/pyscf/gradients.py index eadf4798..e04ee375 100644 --- a/skala/src/skala/pyscf/gradients.py +++ b/skala/src/skala/pyscf/gradients.py @@ -2,7 +2,7 @@ """Modification of PySCF nuclear gradient object to work with Skala functional.""" -import logging +from collections.abc import Iterator from typing import Any import numpy as np @@ -16,17 +16,10 @@ from skala.dispersion import DFTD3Dispersion from skala.features import Feature from skala.functional.base import ExcFunctionalBase -from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.gradient_core import ( - contract_ao_derivative_block, - grid_derivative_block, + assemble_nuclear_gradient, + evaluate_nuclear_feature_derivatives, ) -from skala.pyscf.model_chunking import ( - evaluate_chunked_feature_gradients, - evaluate_model_features, -) - -LOG = logging.getLogger(__name__) def veff_and_expl_nuc_grad( @@ -42,41 +35,6 @@ def veff_and_expl_nuc_grad( - 2nd tuple argument: explicit contributions to the nuclear gradient """ - SUPPORTED_FEATS = { - Feature.DENSITY, - Feature.GRAD, - Feature.KIN, - Feature.GRID_COORDS, - Feature.GRID_WEIGHTS, - Feature.ATOMIC_GRID_WEIGHTS, - Feature.COARSE_0_ATOMIC_COORDS, - } - - if nuc_grad_feats is None: # generate feature list from functional features - nuc_grad_feats = set(functional.features) - - # Integer-valued features have no nuclear gradient — always discard them - nuc_grad_feats.discard(Feature.ATOMIC_GRID_SIZES) - nuc_grad_feats.discard(Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE) - - # check for unsupported features - unsupported_feats = {feat for feat in nuc_grad_feats if feat not in SUPPORTED_FEATS} - if unsupported_feats != set(): - raise NotImplementedError( - f"Not supported features for nuclear gradient: {unsupported_feats}" - ) - - LOG.debug("nuc_grad_feats = %s", nuc_grad_feats) - - # determine the maximum ao derivative needed - if Feature.GRAD in nuc_grad_feats or Feature.KIN in nuc_grad_feats: - ao_deriv = 2 - elif Feature.DENSITY in nuc_grad_feats: - ao_deriv = 1 - else: - ao_deriv = 0 - - # Get the derivatives of the weights per atom and make sure the grid is blocked per atom, no padding, etc. coord_list = [] weight_list = [] for coords, weight in grids_noresponse_cc(grid): @@ -86,76 +44,28 @@ def veff_and_expl_nuc_grad( grid_ = grid.copy() grid_.coords = np.concatenate(coord_list) grid_.weights = np.concatenate(weight_list) - mol_feats = evaluate_model_features( + ao_deriv, derivatives = evaluate_nuclear_feature_derivatives( + functional, mol, - rdm1, grid_, - FeatureSpec(functional.features) | {Feature.ATOMIC_GRID_SIZES}, - ) - - # Discard atomic_grid_weights from VJP features: d(atomic_grid_weights)/dR = 0 - # because they are raw quadrature weights that depend only on the radial/angular - # grid rule, not on nuclear positions. They still pass through as other_feats. - nuc_grad_feats.discard(Feature.ATOMIC_GRID_WEIGHTS) - - dExc = evaluate_chunked_feature_gradients( - functional, rdm1, - mol_feats, nuc_grad_feats, max_memory_in_mb=2000, ) - LOG.debug("chunked autograd gradients for nuclear features done") - - nao = rdm1.shape[-1] - veff = torch.zeros((2, 3, nao, nao), dtype=rdm1.dtype) - nuc_grad = torch.zeros((mol.natm, 3), dtype=rdm1.dtype) - - atm_start = 0 - for atm_id, (coords, weight, weight1) in enumerate(grids_response_cc(grid)): - mask = dft.gen_grid.make_mask(mol, coords) - ao = torch.from_numpy( - dft.numint.eval_ao( - mol, coords, deriv=ao_deriv, non0tab=mask, cutoff=grid.cutoff + def atom_grid_blocks() -> Iterator[tuple[torch.Tensor, int, torch.Tensor]]: + for coords, weight, weight1 in grids_response_cc(grid): + mask = dft.gen_grid.make_mask(mol, coords) + ao = torch.from_numpy( + dft.numint.eval_ao( + mol, coords, deriv=ao_deriv, non0tab=mask, cutoff=grid.cutoff + ) ) - ) - if ao_deriv == 0: - ao = ao[None, ...] - atm_end = atm_start + weight.shape[0] - dExc_atm = grid_derivative_block(dExc, atm_start, atm_end) - - # Calculate the contribution to veff for this atomic grid - veff_atm = contract_ao_derivative_block(ao, dExc_atm) - - if Feature.GRID_COORDS in dExc_atm: - # also add the explicit grid coordinate dependence - nuc_grad[atm_id] += dExc_atm[Feature.GRID_COORDS].sum(dim=0) - - if Feature.GRID_WEIGHTS in dExc_atm: - Exc_dgw = dExc_atm[Feature.GRID_WEIGHTS] - nuc_grad += torch.from_numpy(weight1) @ Exc_dgw - # add the grid coordinate dependence via the density-like quantities to the nuclear gradient - # we get those from the veff block. This tends to largely cancel with the grid_weights derivative, - # so that's why we include it here. - if len(rdm1.shape) == 2: - nuc_grad[atm_id] += torch.einsum("sxpq,qp->x", veff_atm, rdm1) - else: - nuc_grad[atm_id] += torch.einsum("sxpq,sqp->x", veff_atm, rdm1) * 2 - - veff += veff_atm - atm_start = atm_end - - if Feature.COARSE_0_ATOMIC_COORDS in nuc_grad_feats: - nuc_grad += dExc[Feature.COARSE_0_ATOMIC_COORDS] - - # finalize - if len(rdm1.shape) == 2: - veff = veff.sum(0) / 2 - - LOG.debug("veff and explicit components for nuclear gradient calculated") + if ao_deriv == 0: + ao = ao[None, ...] + yield ao, weight.shape[0], torch.from_numpy(weight1) - return (-veff, nuc_grad) + return assemble_nuclear_gradient(derivatives, rdm1, mol.natm, atom_grid_blocks()) class SkalaRKSGradient(RHFGradient): # type: ignore[misc] diff --git a/skala/src/skala/pyscf/model_chunking.py b/skala/src/skala/pyscf/model_chunking.py index abe44d13..d96e1b04 100644 --- a/skala/src/skala/pyscf/model_chunking.py +++ b/skala/src/skala/pyscf/model_chunking.py @@ -8,7 +8,7 @@ """ import logging -from collections.abc import Iterator, Mapping +from collections.abc import Callable, Iterator, Mapping, Sequence from dataclasses import dataclass import torch @@ -21,7 +21,6 @@ from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec from skala.pyscf.features import get_grid_features -from skala.pyscf.gradient_core import feature_derivatives from skala.pyscf.memory_estimators import ( estimate_max_model_atoms_per_chunk, ) @@ -57,7 +56,7 @@ def evaluate_model_features( if not feature_spec.requires_ao_evaluation: return model_features - feature_function = feature_math.MGGAFeatureFunction(feature_spec) + feature_function = feature_math.MGGAFeatureFunction(feature_spec.ao_features) raw_features = ao_evaluation.evaluate_raw_features_auto_chunk( dm, mol, @@ -212,33 +211,31 @@ class ModelFeatureChunk: @dataclass(frozen=True) class ModelFeaturePlan: - """Describe how packed AO features become functional model inputs. + """Describe feature evaluation and model inputs for model chunking. - The raw feature function defines the channel layout of the packed tensor - produced by AO evaluation and decodes those channels into named features. - The model feature specification defines the smaller public feature surface - passed to the functional. These specifications may differ because integration - can request bookkeeping features, such as atomic grid sizes for chunk layout, - that the functional itself must not receive. + The evaluation specification contains every feature needed by the calculation, + including runtime bookkeeping. The model specification defines the smaller + feature set exposed to each functional invocation. Attributes: - raw_feature_function: Decoder matching the packed AO feature tensor. + evaluation_feature_spec: Complete feature set evaluated for the calculation. model_feature_spec: Features exposed to each functional invocation. """ - raw_feature_function: feature_math.MGGAFeatureFunction + evaluation_feature_spec: FeatureSpec model_feature_spec: FeatureSpec class ModelFeatureChunker: """Prepare atom-aligned model inputs from globally evaluated AO features. - ``atom_major_raw_features`` must use the packed channel layout described by - ``feature_plan.raw_feature_function`` and must arrange complete atomic grids - contiguously in molecular atom order. The chunker groups equal-sized atomic - grids, chooses a memory-limited number of atoms per model invocation, decodes - each packed slice, and exposes only ``feature_plan.model_feature_spec`` to the - functional. Atomic grids are never split. + ``atom_major_raw_features`` must use the packed channel layout derived from + ``feature_plan.evaluation_feature_spec.ao_features`` and must arrange complete + atomic grids contiguously in molecular atom order. The chunker groups + equal-sized atomic grids, chooses a memory-limited number of atoms per model + invocation, decodes each packed slice, and exposes only + ``feature_plan.model_feature_spec`` to the functional. Atomic grids are never + split. Iteration yields detached chunk-local raw tensors requiring gradients so model cotangents can be assembled and propagated through the global AO evaluation. @@ -259,9 +256,11 @@ def __init__( max_memory_in_mb: int | None = None, safety_fraction: float = 0.8, ) -> None: - feature_function = feature_plan.raw_feature_function - feature_spec = feature_function.feature_spec - grid_features = get_grid_features(mol, dm, grids, feature_spec) + evaluation_feature_spec = feature_plan.evaluation_feature_spec + feature_function = feature_math.MGGAFeatureFunction( + evaluation_feature_spec.ao_features + ) + grid_features = get_grid_features(mol, dm, grids, evaluation_feature_spec) atomic_grid_sizes = grid_features[Feature.ATOMIC_GRID_SIZES] if feature_plan.model_feature_spec.supports_spatial_decomposition: self._chunk_indices = _make_model_chunk_indices( @@ -290,7 +289,6 @@ def __init__( def __iter__(self) -> Iterator[ModelFeatureChunk]: """Yield detached raw features paired with atom-aligned model inputs.""" - feature_spec = self._model_feature_spec for chunk_indices in self._chunk_indices: atom_indices = chunk_indices.atom_indices grid_indices = chunk_indices.grid_indices @@ -299,40 +297,38 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: .detach() .requires_grad_() ) + decoded_features = { + feature: feature_math.maybe_expand_and_divide( + value, not self._is_spin_polarized, 2 + ) + for feature, value in self._feature_function.to_dict( + raw_features + ).items() + } model_features: FeatureMap = {} - for feature_name in _GRID_POINT_FEATURES: - if feature_spec.requests(feature_name): - model_features[feature_name] = self._grid_features[ - feature_name - ].index_select(0, grid_indices) - - for feature_name in _ATOM_FEATURES: - if feature_spec.requests(feature_name): - model_features[feature_name] = self._grid_features[ - feature_name + for feature in self._model_feature_spec: + if feature in _AO_DERIVED_FEATURES: + model_features[feature] = decoded_features[feature] + elif feature in _GRID_POINT_FEATURES: + model_features[feature] = self._grid_features[feature].index_select( + 0, grid_indices + ) + elif feature in _ATOM_FEATURES: + model_features[feature] = self._grid_features[feature].index_select( + 0, atom_indices + ) + elif feature is Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE: + atomic_grid_sizes = self._grid_features[ + Feature.ATOMIC_GRID_SIZES ].index_select(0, atom_indices) - - if feature_spec.requests(Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE): - max_size = int( - self._grid_features[Feature.ATOMIC_GRID_SIZES] - .index_select(0, atom_indices) - .max() - .item() - ) - model_features[Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE] = torch.zeros( - max_size, - 0, - dtype=torch.long, - device=raw_features.device, - ) - - for feature_name, feature in self._feature_function.to_dict( - raw_features - ).items(): - if feature_spec.requests(feature_name): - model_features[feature_name] = feature_math.maybe_expand_and_divide( - feature, not self._is_spin_polarized, 2 + model_features[feature] = torch.zeros( + int(atomic_grid_sizes.max().item()), + 0, + dtype=torch.long, + device=raw_features.device, ) + else: + raise ValueError(f"Unsupported model feature: {feature}") yield ModelFeatureChunk( grid_indices=grid_indices, raw_features=raw_features, @@ -340,6 +336,33 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: ) +def feature_derivatives( + exc_func: Callable[..., Tensor], feature_tensors: Sequence[Tensor] +) -> tuple[Tensor, ...]: + """Differentiate a scalar XC energy with respect to molecular features.""" + if not feature_tensors: + return () + + differentiable_features = tuple( + tensor.detach().requires_grad_(True) for tensor in feature_tensors + ) + exc = exc_func(*differentiable_features) + if not exc.requires_grad: + return tuple(torch.zeros_like(feature) for feature in differentiable_features) + + gradients = torch.autograd.grad( + exc, + differentiable_features, + create_graph=False, + retain_graph=False, + allow_unused=True, + ) + return tuple( + torch.zeros_like(feature) if gradient is None else gradient.detach() + for feature, gradient in zip(differentiable_features, gradients, strict=True) + ) + + def _evaluate_feature_gradients( functional: ExcFunctionalBase, model_features: FeatureMap, @@ -386,10 +409,14 @@ def evaluate_chunked_feature_gradients( functional, full_features, differentiable_features ) + ao_features = feature_spec.ao_features + nfeatures = ( + feature_math.MGGAFeatureFunction(ao_features).nfeats if ao_features else 0 + ) chunk_indices = _make_model_chunk_indices( dm, atomic_grid_sizes, - nfeatures=feature_spec.mgga_feature_count, + nfeatures=nfeatures, deriv_order=1, max_memory_in_mb=max_memory_in_mb, safety_fraction=safety_fraction, diff --git a/skala/src/skala/pyscf/xc_integrator.py b/skala/src/skala/pyscf/xc_integrator.py index 0d554994..828cf04f 100644 --- a/skala/src/skala/pyscf/xc_integrator.py +++ b/skala/src/skala/pyscf/xc_integrator.py @@ -88,9 +88,7 @@ def density( """Evaluate the total density on each grid point.""" self._validate_device(dm) _assert_skala_grid(grids, self.device) - feature_function = feature_math.MGGAFeatureFunction( - FeatureSpec({Feature.DENSITY}) - ) + feature_function = feature_math.MGGAFeatureFunction({Feature.DENSITY}) evaluate_raw_features = self._raw_feature_evaluator( mol, grids, @@ -116,7 +114,7 @@ def __call__( dm_eval = dm.double() electron_count = torch.zeros(2, device=self.device, dtype=dm_eval.dtype) energy = torch.tensor(0.0, device=self.device, dtype=dm_eval.dtype) - feature_function = feature_math.MGGAFeatureFunction( + evaluation_feature_spec = FeatureSpec( self.feature_spec | { Feature.DENSITY, @@ -124,6 +122,14 @@ def __call__( Feature.ATOMIC_GRID_SIZES, } ) + model_feature_spec = self.feature_spec | { + Feature.DENSITY, + Feature.GRID_WEIGHTS, + } + feature_plan = ModelFeaturePlan(evaluation_feature_spec, model_feature_spec) + feature_function = feature_math.MGGAFeatureFunction( + evaluation_feature_spec.ao_features + ) evaluate_raw_features = self._raw_feature_evaluator( mol, grids, @@ -137,10 +143,7 @@ def __call__( dm, grids, atom_major_raw_features=raw_features, - feature_plan=ModelFeaturePlan( - feature_function, - self.feature_spec | {Feature.DENSITY, Feature.GRID_WEIGHTS}, - ), + feature_plan=feature_plan, deriv_order=1, max_memory_in_mb=max_memory if dm.device.type == "cpu" else None, safety_fraction=self.evaluation_policy.safety_fraction, @@ -184,8 +187,10 @@ def gen_response( else safety_fraction ) dm0 = dm0.requires_grad_() + evaluation_feature_spec = self.feature_spec | {Feature.ATOMIC_GRID_SIZES} + feature_plan = ModelFeaturePlan(evaluation_feature_spec, self.feature_spec) feature_function = feature_math.MGGAFeatureFunction( - self.feature_spec | {Feature.ATOMIC_GRID_SIZES} + evaluation_feature_spec.ao_features ) evaluate_raw_features = self._raw_feature_evaluator( mol, @@ -200,7 +205,7 @@ def gen_response( dm0, grids, atom_major_raw_features=raw_features, - feature_plan=ModelFeaturePlan(feature_function, self.feature_spec), + feature_plan=feature_plan, deriv_order=2, max_memory_in_mb=max_memory if dm0.device.type == "cpu" else None, safety_fraction=response_safety_fraction, diff --git a/skala/tests/test_ao_screening.py b/skala/tests/test_ao_screening.py index 63f80d6b..b83f91da 100644 --- a/skala/tests/test_ao_screening.py +++ b/skala/tests/test_ao_screening.py @@ -83,8 +83,7 @@ def test_mgga_supported_features_are_linear_in_density_matrix( Linearity requires the first JVP to equal direct feature evaluation on the tangent and the second JVP to vanish. """ - feature_spec = FeatureSpec(feature_names) - feature_function = MGGAFeatureFunction(feature_spec) + feature_function = MGGAFeatureFunction(feature_names) ncomp = (expected_deriv + 1) * (expected_deriv + 2) * (expected_deriv + 3) // 6 ao = torch.arange(1, ncomp * 2 * 3 + 1, dtype=torch.float64).reshape(ncomp, 2, 3) if expected_deriv == 0: @@ -116,7 +115,6 @@ def first_jvp(value: torch.Tensor) -> torch.Tensor: assert feature_function.deriv == expected_deriv assert feature_function.nfeats == expected_nfeats - assert feature_function.feature_spec is feature_spec assert features.shape == (expected_nfeats, 3) assert set(feature_function.to_dict(features)) == feature_names torch.testing.assert_close(feature_jvp, feature_function(tangent, ao)) @@ -132,7 +130,7 @@ def test_mgga_analytic_vjp_matches_autograd( feature_names: tuple[Feature, ...], spin_channels: int | None ) -> None: """Match the analytic MGGA VJP to autograd for every feature and spin layout.""" - feature_function = MGGAFeatureFunction(FeatureSpec(feature_names)) + feature_function = MGGAFeatureFunction(feature_names) ncomp = ( (feature_function.deriv + 1) * (feature_function.deriv + 2) @@ -161,7 +159,7 @@ def test_feature_block_compiled_vjp_matches_eager( monkeypatch: pytest.MonkeyPatch, ) -> None: """Match compiled blockwise feature evaluation and VJP to eager execution.""" - feature_function = MGGAFeatureFunction(FeatureSpec(_MGGA_FEATURES)) + feature_function = MGGAFeatureFunction(_MGGA_FEATURES) generator = torch.Generator().manual_seed(0) block = _AOBlock( ao_values=torch.randn((10, 3, 5), dtype=torch.float64, generator=generator), @@ -205,15 +203,19 @@ def test_feature_block_compiled_vjp_matches_eager( torch.testing.assert_close(compiled_vjp, eager_vjp) -@pytest.mark.parametrize("feature_names", [[], [Feature.GRID_WEIGHTS]]) +@pytest.mark.parametrize( + ("feature_names", "message"), + [ + ([], "At least one AO-derived feature must be selected"), + ([Feature.GRID_WEIGHTS], "Unsupported MGGA features: grid_weights"), + ], +) def test_mgga_requires_at_least_one_ao_derived_feature( - feature_names: list[Feature], + feature_names: list[Feature], message: str ) -> None: """Reject MGGA feature functions that contain no AO-derived feature.""" - with pytest.raises( - ValueError, match="At least one AO-derived feature must be selected" - ): - MGGAFeatureFunction(FeatureSpec(feature_names)) + with pytest.raises(ValueError, match=message): + MGGAFeatureFunction(feature_names) def test_patch_ao_screening_restores_previous_decision(carbon: gto.Mole) -> None: @@ -285,7 +287,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: def test_resolve_ao_block_size_modes(carbon: gto.Mole) -> None: """Resolve aligned CPU block sizes and reject explicit GPU block sizing.""" - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) backend_block_size = dft.gen_grid.BLKSIZE # CPU sizes are aligned locally; GPU sizing is delegated unless explicitly invalid. @@ -611,7 +613,7 @@ def fake_model_feature_chunker( deriv_order: int, **kwargs: object, ) -> FakeModelFeatureChunks: - assert isinstance(feature_plan.raw_feature_function, MGGAFeatureFunction) + assert feature_plan.evaluation_feature_spec.ao_features safety_fraction = kwargs["safety_fraction"] assert isinstance(safety_fraction, float) safety_fractions.append(safety_fraction) @@ -676,7 +678,7 @@ def test_feature_block_helper_localizes_derivative_vectors() -> None: adjoint calculation must select only this block's grid cotangent. Comparing both operations with direct local formulas catches mixing up AO and grid localization. """ - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) block = _AOBlock( ao_values=torch.tensor([[1.0, 2.0], [3.0, 4.0]], dtype=torch.float64), active_ao_indices=torch.tensor([0, 2]), @@ -717,7 +719,7 @@ def test_blockwise_ao_feature_transforms_follow_linear_operator( ) -> None: """Check spin-resolved first and second JVPs and the adjoint JVP.""" grids = _minimal_atom_grid(carbon) - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) identity = torch.eye(carbon.nao_nr(), dtype=torch.float64) dm = torch.stack((identity, 2 * identity)) tangent = torch.arange(1, dm.numel() + 1, dtype=dm.dtype).reshape(dm.shape) @@ -807,7 +809,7 @@ def block_loop( monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) dm = torch.diag( torch.arange(1, carbon.nao_nr() + 1, dtype=torch.float64) ).requires_grad_() @@ -879,7 +881,7 @@ def block_loop( ) monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) blocks = list(_CPUAOBlockLoop(carbon, grids, feature_function, block_size)) @@ -913,7 +915,7 @@ def block_loop( yield ao, None, grids.weights, grids.coords monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) dm = torch.eye(carbon.nao_nr(), dtype=torch.float64).requires_grad_() features = evaluate_ao_features_blockwise( diff --git a/skala/tests/test_evaluation.py b/skala/tests/test_evaluation.py index be084fdb..af61e594 100644 --- a/skala/tests/test_evaluation.py +++ b/skala/tests/test_evaluation.py @@ -1,44 +1,21 @@ from dataclasses import FrozenInstanceError import pytest -from skala.features import Feature +from skala.features import Feature, ao_derivative_order from skala.pyscf.evaluation import EvaluationPolicy, FeatureSpec +from skala.pyscf.feature_math import MGGAFeatureFunction def test_feature_name_parses_model_metadata_string() -> None: assert Feature("density") is Feature.DENSITY -@pytest.mark.parametrize( - ("features", "expected_order"), - [ - ([], 0), - ([Feature.DENSITY], 0), - ([Feature.GRAD], 1), - ([Feature.KIN], 1), - ([Feature.LAPL], 2), - ( - [ - Feature.DENSITY, - Feature.GRAD, - Feature.KIN, - Feature.LAPL, - ], - 2, - ), - ], -) -def test_feature_spec_derives_mgga_requirements( - features: list[Feature], expected_order: int -) -> None: - spec = FeatureSpec(features) +def test_feature_spec_normalizes_model_contract() -> None: + spec = FeatureSpec([Feature.DENSITY, Feature.DENSITY]) - assert spec.requires_ao_evaluation is bool(features) - assert spec.ao_derivative_order == expected_order - assert spec.with_density is (Feature.DENSITY in features) - assert spec.with_grad is (Feature.GRAD in features) - assert spec.with_kin is (Feature.KIN in features) - assert spec.with_lapl is (Feature.LAPL in features) + assert set(spec) == {Feature.DENSITY} + assert spec.requests(Feature.DENSITY) + assert not spec.requests(Feature.GRAD) @pytest.mark.parametrize( @@ -49,29 +26,64 @@ def test_feature_spec_derives_mgga_requirements( (Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE, False), ], ) -def test_feature_spec_derives_atomic_layout_requirements( +def test_feature_spec_derives_spatial_decomposition_support( feature: Feature, supports_screened_evaluation: bool ) -> None: spec = FeatureSpec([feature, feature]) - assert spec.names == frozenset({feature}) - assert spec.requires_atomic_layout + assert set(spec) == {feature} assert spec.supports_spatial_decomposition is supports_screened_evaluation -def test_feature_spec_union_returns_extended_spec() -> None: - spec = FeatureSpec([Feature.DENSITY]) +def test_feature_spec_derives_evaluation_needs() -> None: + feature_spec = FeatureSpec( + [Feature.DENSITY, Feature.DENSITY, Feature.ATOMIC_GRID_WEIGHTS] + ) + + assert set(feature_spec) == {Feature.DENSITY, Feature.ATOMIC_GRID_WEIGHTS} + assert feature_spec.ao_features == frozenset({Feature.DENSITY}) + assert feature_spec.requires_ao_evaluation + assert feature_spec.requires_atomic_layout - extended = spec | {Feature.GRAD, Feature.DENSITY} - assert spec.names == frozenset({Feature.DENSITY}) - assert extended.names == frozenset({Feature.DENSITY, Feature.GRAD}) +@pytest.mark.parametrize( + ("features", "expected"), + [ + ([], 0), + ([Feature.DENSITY], 0), + ([Feature.GRAD], 1), + ([Feature.KIN], 1), + ([Feature.LAPL], 2), + ], +) +def test_ao_derivative_order(features: list[Feature], expected: int) -> None: + assert ao_derivative_order(features) == expected + + +@pytest.mark.parametrize( + ("features", "expected_derivative_order", "expected_feature_count"), + [ + ([Feature.DENSITY], 0, 1), + ([Feature.GRAD], 1, 3), + ([Feature.KIN], 1, 1), + ([Feature.LAPL], 2, 1), + ([Feature.DENSITY, Feature.GRAD, Feature.KIN, Feature.LAPL], 2, 6), + ], +) +def test_mgga_feature_function_derives_channel_requirements( + features: list[Feature], + expected_derivative_order: int, + expected_feature_count: int, +) -> None: + feature_function = MGGAFeatureFunction(features) + assert feature_function.deriv == expected_derivative_order + assert feature_function.nfeats == expected_feature_count -def test_feature_spec_union_combines_specs() -> None: - combined = FeatureSpec([Feature.DENSITY]) | FeatureSpec([Feature.GRAD]) - assert combined.names == frozenset({Feature.DENSITY, Feature.GRAD}) +def test_mgga_feature_function_rejects_grid_features() -> None: + with pytest.raises(ValueError, match="grid_weights"): + MGGAFeatureFunction([Feature.DENSITY, Feature.GRID_WEIGHTS]) def test_evaluation_policy_defaults_and_is_immutable() -> None: diff --git a/skala/tests/test_gpu4pyscf_ao_screening.py b/skala/tests/test_gpu4pyscf_ao_screening.py index 35983962..2730f392 100644 --- a/skala/tests/test_gpu4pyscf_ao_screening.py +++ b/skala/tests/test_gpu4pyscf_ao_screening.py @@ -25,7 +25,6 @@ evaluate_full_grid, ) from skala.pyscf.backend import Array, dft_gpu # noqa: E402 -from skala.pyscf.evaluation import FeatureSpec # noqa: E402 from skala.pyscf.feature_math import MGGAFeatureFunction # noqa: E402 from skala.pyscf.grids import SkalaGrids as PySCFSkalaGrids # noqa: E402 from skala.pyscf.numint import SkalaNumInt # noqa: E402 @@ -347,9 +346,7 @@ def test_gpu_empty_ao_block_matches_dense_reference() -> None: assert active_ao_counts[1] > 0 grids._non0ao_idx = None - feature_function = MGGAFeatureFunction( - FeatureSpec([Feature.DENSITY, Feature.GRAD, Feature.KIN]) - ) + feature_function = MGGAFeatureFunction([Feature.DENSITY, Feature.GRAD, Feature.KIN]) dm = torch.eye(mol.nao_nr(), dtype=torch.float64, device="cuda", requires_grad=True) screened = evaluate_ao_features_blockwise( dm, mol, grids, feature_function, block_size, False @@ -402,7 +399,7 @@ def block_loop( monkeypatch.setattr(dft_gpu.numint, "NumInt", FakeGpuNumInt) - feature_function = MGGAFeatureFunction(FeatureSpec([Feature.DENSITY])) + feature_function = MGGAFeatureFunction([Feature.DENSITY]) dm = torch.diag( torch.arange(1, mol.nao_nr() + 1, dtype=torch.float64, device="cuda") ).requires_grad_() diff --git a/skala/tests/test_model_chunking.py b/skala/tests/test_model_chunking.py index cb6bc7d8..cb6f8e25 100644 --- a/skala/tests/test_model_chunking.py +++ b/skala/tests/test_model_chunking.py @@ -9,11 +9,46 @@ from skala.pyscf import model_chunking from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec -from skala.pyscf.feature_math import MGGAFeatureFunction from pyscf import gto +def test_feature_derivatives() -> None: + density = torch.tensor([1.0, 2.0], dtype=torch.float64) + weights = torch.tensor([3.0, 4.0], dtype=torch.float64) + + derivatives = model_chunking.feature_derivatives( + lambda rho, grid_weights: (rho.square() * grid_weights).sum(), + [density, weights], + ) + + torch.testing.assert_close(derivatives[0], 2 * density * weights) + torch.testing.assert_close(derivatives[1], density.square()) + assert model_chunking.feature_derivatives(lambda: torch.tensor(0.0), []) == () + + +def test_feature_derivatives_returns_zero_for_disconnected_feature() -> None: + used = torch.tensor(2.0) + unused = torch.tensor(3.0) + + derivatives = model_chunking.feature_derivatives( + lambda value, _: value.square(), [used, unused] + ) + + torch.testing.assert_close(derivatives[0], 2 * used) + torch.testing.assert_close(derivatives[1], torch.zeros_like(unused)) + + +def test_feature_derivatives_returns_zero_for_constant_energy() -> None: + feature = torch.tensor(2.0) + + (derivative,) = model_chunking.feature_derivatives( + lambda _: torch.tensor(1.0), [feature] + ) + + torch.testing.assert_close(derivative, torch.zeros_like(feature)) + + def test_model_feature_chunker_sorts_complete_atomic_grids( monkeypatch: pytest.MonkeyPatch, ) -> None: @@ -44,17 +79,17 @@ def fake_estimate_max_model_atoms_per_chunk( fake_estimate_max_model_atoms_per_chunk, ) - feature_spec = FeatureSpec( - { - Feature.DENSITY, - Feature.GRID_COORDS, - Feature.GRID_WEIGHTS, - Feature.ATOMIC_GRID_WEIGHTS, - Feature.COARSE_0_ATOMIC_COORDS, - Feature.ATOMIC_GRID_SIZES, - Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE, - } - ) + features = { + Feature.DENSITY, + Feature.GRID_COORDS, + Feature.GRID_WEIGHTS, + Feature.ATOMIC_GRID_WEIGHTS, + Feature.COARSE_0_ATOMIC_COORDS, + Feature.ATOMIC_GRID_SIZES, + Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE, + } + evaluation_feature_spec = FeatureSpec(features) + feature_spec = FeatureSpec(features) raw_features = point_ids.reshape(1, -1) chunker = model_chunking.ModelFeatureChunker( mol=cast(gto.Mole, object()), @@ -62,7 +97,7 @@ def fake_estimate_max_model_atoms_per_chunk( grids=cast(Grid, object()), atom_major_raw_features=raw_features, feature_plan=model_chunking.ModelFeaturePlan( - raw_feature_function=MGGAFeatureFunction(feature_spec), + evaluation_feature_spec=evaluation_feature_spec, model_feature_spec=feature_spec, ), deriv_order=1, @@ -94,14 +129,20 @@ def test_model_feature_chunker_builds_bound_shape_from_internal_grid_sizes( lambda *args, **kwargs: {Feature.ATOMIC_GRID_SIZES: atomic_grid_sizes}, ) - raw_feature_spec = FeatureSpec({Feature.DENSITY, Feature.ATOMIC_GRID_SIZES}) + evaluation_feature_spec = FeatureSpec( + { + Feature.DENSITY, + Feature.ATOMIC_GRID_SIZES, + Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE, + } + ) chunker = model_chunking.ModelFeatureChunker( mol=cast(gto.Mole, type("FakeMole", (), {"natm": 4})()), dm=torch.eye(1, dtype=torch.float64), grids=cast(Grid, object()), atom_major_raw_features=torch.arange(7, dtype=torch.float64).reshape(1, -1), feature_plan=model_chunking.ModelFeaturePlan( - raw_feature_function=MGGAFeatureFunction(raw_feature_spec), + evaluation_feature_spec=evaluation_feature_spec, model_feature_spec=FeatureSpec({Feature.ATOMIC_GRID_SIZE_BOUND_SHAPE}), ), deriv_order=1, From f388e293850cdbfeac743cae5611d53ae5a8dc52 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Wed, 2 Sep 2026 23:42:46 +0200 Subject: [PATCH 5/9] restrict memory --- skala/src/skala/features.py | 15 +++--- skala/src/skala/gpu4pyscf/gradients.py | 17 +++++-- skala/src/skala/pyscf/gradient_core.py | 6 ++- skala/src/skala/pyscf/gradients.py | 12 +++-- skala/tests/test_gpu4pyscf_gradients.py | 35 ++++++++++---- skala/tests/test_gradient_core.py | 64 ++++++++++++++++++++++++- skala/tests/test_pyscf_gradients.py | 37 ++++++++++---- 7 files changed, 146 insertions(+), 40 deletions(-) diff --git a/skala/src/skala/features.py b/skala/src/skala/features.py index e54dfa83..52be4a63 100644 --- a/skala/src/skala/features.py +++ b/skala/src/skala/features.py @@ -3,15 +3,14 @@ """Names of built-in molecular features.""" from collections.abc import Iterable -from enum import Enum -from typing import TYPE_CHECKING, TypeAlias +from enum import StrEnum +from typing import TypeAlias -if TYPE_CHECKING: - from torch import Tensor +from torch import Tensor -class Feature(str, Enum): # noqa: UP042 - Python 3.10-compatible StrEnum - """String-compatible names of features understood by Skala.""" +class Feature(StrEnum): + """features understood by Skala.""" DENSITY = "density" GRAD = "grad" @@ -24,8 +23,6 @@ class Feature(str, Enum): # noqa: UP042 - Python 3.10-compatible StrEnum ATOMIC_GRID_SIZE_BOUND_SHAPE = "atomic_grid_size_bound_shape" COARSE_0_ATOMIC_COORDS = "coarse_0_atomic_coords" - __str__ = str.__str__ - AO_FEATURES = frozenset( { @@ -54,4 +51,4 @@ def ao_derivative_order(features: Iterable[Feature]) -> int: return 0 -FeatureMap: TypeAlias = dict[Feature, "Tensor"] +FeatureMap: TypeAlias = dict[Feature, Tensor] diff --git a/skala/src/skala/gpu4pyscf/gradients.py b/skala/src/skala/gpu4pyscf/gradients.py index 9e5547da..5566c956 100644 --- a/skala/src/skala/gpu4pyscf/gradients.py +++ b/skala/src/skala/gpu4pyscf/gradients.py @@ -25,12 +25,14 @@ ) -def veff_and_expl_nuc_grad( +def _veff_and_expl_nuc_grad( functional: ExcFunctionalBase, mol: gto.Mole, grid: dft.Grids, rdm1: torch.Tensor, nuc_grad_feats: set[Feature] | None = None, + *, + max_memory_in_mb: int, ) -> tuple[torch.Tensor, torch.Tensor]: """ returns: @@ -53,6 +55,7 @@ def veff_and_expl_nuc_grad( grid_, rdm1, nuc_grad_feats, + max_memory_in_mb=max_memory_in_mb, ) def atom_grid_blocks() -> Iterator[tuple[torch.Tensor, int, torch.Tensor]]: @@ -120,12 +123,13 @@ def energy_ee( if dm is None: dm = self.base.make_rdm1() - veff, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + veff, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=mol, grid=self.grids, rdm1=from_dlpack(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) veff_grad = ( 2 * nuc_grad_from_veff(mol, veff, from_dlpack(dm)).detach().cpu().numpy() @@ -152,12 +156,13 @@ def grad_elec( if self.veff_nuc_grad_ is None: dm = self.base.make_rdm1() - _, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + _, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=self.mol, grid=self.grids, rdm1=from_dlpack(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) veff_nuc_grad = self.veff_nuc_grad_ if veff_nuc_grad is None: @@ -226,12 +231,13 @@ def energy_ee( if dm is None: dm = self.base.make_rdm1() - veff, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + veff, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=mol, grid=self.grids, rdm1=from_dlpack(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) veff_grad = ( 2 * nuc_grad_from_veff(mol, veff, from_dlpack(dm)).detach().cpu().numpy() @@ -258,12 +264,13 @@ def grad_elec( if self.veff_nuc_grad_ is None: dm = self.base.make_rdm1() - _, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + _, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=self.mol, grid=self.grids, rdm1=from_dlpack(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) veff_nuc_grad = self.veff_nuc_grad_ if veff_nuc_grad is None: diff --git a/skala/src/skala/pyscf/gradient_core.py b/skala/src/skala/pyscf/gradient_core.py index 3bdd173e..17ca2c4d 100644 --- a/skala/src/skala/pyscf/gradient_core.py +++ b/skala/src/skala/pyscf/gradient_core.py @@ -173,7 +173,8 @@ def evaluate_nuclear_feature_derivatives( grid: Grid, rdm1: Tensor, features: set[Feature] | None = None, - max_memory_in_mb: int | None = None, + *, + max_memory_in_mb: int, ) -> tuple[int, FeatureMap]: """Evaluate model derivatives needed for a nuclear gradient. @@ -183,7 +184,7 @@ def evaluate_nuclear_feature_derivatives( grid: Atom-major integration grid used for feature evaluation. rdm1: One-particle density matrix. features: Features to differentiate, defaulting to the functional inputs. - max_memory_in_mb: Optional memory limit for model-gradient chunking. + max_memory_in_mb: Memory limit for AO evaluation and model-gradient chunking. Returns: Required AO derivative order and XC derivatives by feature. @@ -210,6 +211,7 @@ def evaluate_nuclear_feature_derivatives( rdm1, grid, FeatureSpec((*functional.features, Feature.ATOMIC_GRID_SIZES)), + max_memory_in_mb=max_memory_in_mb, ) derivatives = evaluate_chunked_feature_gradients( functional, diff --git a/skala/src/skala/pyscf/gradients.py b/skala/src/skala/pyscf/gradients.py index e04ee375..f8ffacea 100644 --- a/skala/src/skala/pyscf/gradients.py +++ b/skala/src/skala/pyscf/gradients.py @@ -22,12 +22,14 @@ ) -def veff_and_expl_nuc_grad( +def _veff_and_expl_nuc_grad( functional: ExcFunctionalBase, mol: gto.Mole, grid: dft.Grids, rdm1: torch.Tensor, nuc_grad_feats: set[Feature] | None = None, + *, + max_memory_in_mb: int, ) -> tuple[torch.Tensor, torch.Tensor]: """ returns: @@ -50,7 +52,7 @@ def veff_and_expl_nuc_grad( grid_, rdm1, nuc_grad_feats, - max_memory_in_mb=2000, + max_memory_in_mb=max_memory_in_mb, ) def atom_grid_blocks() -> Iterator[tuple[torch.Tensor, int, torch.Tensor]]: @@ -101,12 +103,13 @@ def get_veff( if dm is None: dm = self.base.make_rdm1() - veff, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + veff, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=mol, grid=self.grids, rdm1=torch.from_numpy(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) self.veff_nuc_grad_.detach_() result = veff.detach_().numpy() + self.get_j(mol, dm) @@ -184,12 +187,13 @@ def get_veff( if dm is None: dm = self.base.make_rdm1() - veff, self.veff_nuc_grad_ = veff_and_expl_nuc_grad( + veff, self.veff_nuc_grad_ = _veff_and_expl_nuc_grad( self.functional, mol=mol, grid=self.grids, rdm1=torch.from_numpy(dm), nuc_grad_feats=self.nuc_grad_feats, + max_memory_in_mb=int(self.base.max_memory), ) result = veff.detach_().numpy() + self.get_j(mol, dm).sum(0) assert isinstance(result, np.ndarray) diff --git a/skala/tests/test_gpu4pyscf_gradients.py b/skala/tests/test_gpu4pyscf_gradients.py index 522fe194..23d845cd 100644 --- a/skala/tests/test_gpu4pyscf_gradients.py +++ b/skala/tests/test_gpu4pyscf_gradients.py @@ -19,8 +19,8 @@ from skala.gpu4pyscf.gradients import ( # noqa: E402 SkalaRKSGradient, SkalaUKSGradient, + _veff_and_expl_nuc_grad, nuc_grad_from_veff, - veff_and_expl_nuc_grad, ) from skala.pyscf import SkalaKS as CpuSkalaKS # noqa: E402 from skala.pyscf.evaluation import FeatureSpec # noqa: E402 @@ -156,6 +156,23 @@ def get_grid_and_rdm1(mol: gto.Mole) -> tuple[dft.Grids, torch.Tensor]: return mf.grids, rdm1 # maybe_expand_and_divide(rdm1, len(rdm1.shape) == 2, 2) +def _evaluate_nuclear_gradient( + functional: ExcFunctionalBase, + mol: gto.Mole, + grid: dft.Grids, + rdm1: torch.Tensor, + nuc_grad_feats: set[Feature] | None = None, +) -> tuple[torch.Tensor, torch.Tensor]: + return _veff_and_expl_nuc_grad( + functional, + mol, + grid, + rdm1, + nuc_grad_feats, + max_memory_in_mb=int(mol.max_memory), + ) + + def test_grid_coords_gradient(mol_name: str) -> None: class TestFunc(ExcFunctionalBase): def __init__(self) -> None: @@ -169,7 +186,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: mol = get_mol(mol_name) grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate exact result atom_grids_tab = grid.gen_atomic_grids( @@ -196,7 +213,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: mol = get_mol(mol_name) grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate exact result exact_grad = torch.ones_like(ana_grad) @@ -237,7 +254,7 @@ def weight_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate numerical derivative as accurate as possible num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) @@ -295,7 +312,7 @@ def dens_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.DENSITY} )[0] ana_grad = 2 * nuc_grad_from_veff(mol, veff, rdm1) @@ -357,7 +374,7 @@ def grad_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.GRAD} )[0] ana_grad = 2 * nuc_grad_from_veff(mol, veff, rdm1) @@ -414,7 +431,7 @@ def kin_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.KIN} )[0] ana_grad = 2 * nuc_grad_from_veff(mol, veff, rdm1) @@ -580,7 +597,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: # Warmup to avoid counting one-time allocations from CUDA runtime/libraries. for _ in range(2): - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.GRAD} )[0] _ = 2 * nuc_grad_from_veff(mol, veff, rdm1) @@ -591,7 +608,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: allocations: list[int] = [] torch.cuda.reset_peak_memory_stats() for _ in range(5): - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.GRAD} )[0] _ = 2 * nuc_grad_from_veff(mol, veff, rdm1) diff --git a/skala/tests/test_gradient_core.py b/skala/tests/test_gradient_core.py index 214d217b..6b89efde 100644 --- a/skala/tests/test_gradient_core.py +++ b/skala/tests/test_gradient_core.py @@ -2,15 +2,77 @@ """Tests for backend-independent nuclear-gradient operations.""" +from typing import cast + import pytest import torch -from skala.features import Feature +from skala.features import Feature, FeatureMap +from skala.functional.base import ExcFunctionalBase +from skala.pyscf import gradient_core +from skala.pyscf.backend import Grid from skala.pyscf.gradient_core import ( contract_ao_derivative_block, feature_derivatives, grid_derivative_block, ) +from pyscf import gto + + +def test_nuclear_feature_derivatives_propagate_memory_budget( + monkeypatch: pytest.MonkeyPatch, +) -> None: + observed_budgets: list[int | None] = [] + density = torch.ones(1, dtype=torch.float64) + + class TestFunctional(ExcFunctionalBase): + features = [Feature.DENSITY] + + def get_exc(self, mol: FeatureMap) -> torch.Tensor: + return mol[Feature.DENSITY].sum() + + def fake_evaluate_model_features( + mol: gto.Mole, + dm: torch.Tensor, + grid: Grid, + feature_spec: object, + max_memory_in_mb: int = 2000, + ) -> FeatureMap: + observed_budgets.append(max_memory_in_mb) + return { + Feature.DENSITY: density, + Feature.ATOMIC_GRID_SIZES: torch.ones(1, dtype=torch.long), + } + + def fake_evaluate_chunked_feature_gradients( + functional: ExcFunctionalBase, + dm: torch.Tensor, + model_features: FeatureMap, + differentiable_features: set[Feature], + max_memory_in_mb: int | None = None, + ) -> FeatureMap: + observed_budgets.append(max_memory_in_mb) + return {Feature.DENSITY: density} + + monkeypatch.setattr( + gradient_core, "evaluate_model_features", fake_evaluate_model_features + ) + monkeypatch.setattr( + gradient_core, + "evaluate_chunked_feature_gradients", + fake_evaluate_chunked_feature_gradients, + ) + + gradient_core.evaluate_nuclear_feature_derivatives( + TestFunctional(), + cast(gto.Mole, object()), + cast(Grid, object()), + torch.eye(1, dtype=torch.float64), + max_memory_in_mb=321, + ) + + assert observed_budgets == [321, 321] + def test_feature_derivatives() -> None: density = torch.tensor([1.0, 2.0], dtype=torch.float64) diff --git a/skala/tests/test_pyscf_gradients.py b/skala/tests/test_pyscf_gradients.py index 8f4817bf..a114821e 100644 --- a/skala/tests/test_pyscf_gradients.py +++ b/skala/tests/test_pyscf_gradients.py @@ -10,7 +10,7 @@ from skala.pyscf.gradients import ( SkalaRKSGradient, SkalaUKSGradient, - veff_and_expl_nuc_grad, + _veff_and_expl_nuc_grad, ) from skala.pyscf.model_chunking import evaluate_model_features @@ -58,6 +58,23 @@ def get_grid_and_rdm1(mol: gto.Mole) -> tuple[dft.Grids, torch.Tensor]: return mf.grids, rdm1 # maybe_expand_and_divide(rdm1, len(rdm1.shape) == 2, 2) +def _evaluate_nuclear_gradient( + functional: ExcFunctionalBase, + mol: gto.Mole, + grid: dft.Grids, + rdm1: torch.Tensor, + nuc_grad_feats: set[Feature] | None = None, +) -> tuple[torch.Tensor, torch.Tensor]: + return _veff_and_expl_nuc_grad( + functional, + mol, + grid, + rdm1, + nuc_grad_feats, + max_memory_in_mb=int(mol.max_memory), + ) + + def test_grid_coords_gradient(mol_name: str) -> None: class TestFunc(ExcFunctionalBase): def __init__(self) -> None: @@ -71,7 +88,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: mol = get_mol(mol_name) grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate exact result atom_grids_tab = grid.gen_atomic_grids( @@ -98,7 +115,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: mol = get_mol(mol_name) grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate exact result exact_grad = torch.ones_like(ana_grad) @@ -141,7 +158,7 @@ def weight_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: grid, rdm1 = get_grid_and_rdm1(mol) exc_test = TestFunc() - ana_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1)[1] + ana_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1)[1] # calculate numerical derivative as accurate as possible num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) @@ -210,7 +227,7 @@ def dens_sum_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.DENSITY} )[0] ana_grad = nuc_grad_from_veff(mol, veff, rdm1) @@ -268,7 +285,7 @@ def grad_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.GRAD} )[0] ana_grad = nuc_grad_from_veff(mol, veff, rdm1) @@ -333,7 +350,7 @@ def kin_func_as_nuc_coords_func(nuc_coords: torch.Tensor) -> torch.Tensor: num_grad, num_err = finite_difference_nuc_grad(exc_test, mol, rdm1) # calculate analytic result - veff = veff_and_expl_nuc_grad( + veff = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats={Feature.KIN} )[0] ana_grad = nuc_grad_from_veff(mol, veff, rdm1) @@ -433,7 +450,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: grid = minimal_grid(mol, sort_grids=False) exc_test = TestFunc() - _, nuc_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1) + _, nuc_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1) assert torch.allclose(nuc_grad, torch.zeros_like(nuc_grad), atol=1e-15), ( f"atomic_grid_weights gradient should be zero, got {nuc_grad}" @@ -471,7 +488,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: exc_test = TestFunc() # This should not raise NotImplementedError - veff, nuc_grad = veff_and_expl_nuc_grad(exc_test, mol, grid, rdm1) + veff, nuc_grad = _evaluate_nuclear_gradient(exc_test, mol, grid, rdm1) if mol.spin == 0: assert veff.shape == (3, mol.nao, mol.nao) @@ -503,7 +520,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: exc_test = TestFunc() # Explicitly pass all features including integer ones — should auto-discard them - _vexc, nuc_grad = veff_and_expl_nuc_grad( + _vexc, nuc_grad = _evaluate_nuclear_gradient( exc_test, mol, grid, rdm1, nuc_grad_feats=set(exc_test.features) ) assert nuc_grad.shape == (mol.natm, 3) From 2fad69072440b8c3e28916921372c0694cf36c17 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Fri, 4 Sep 2026 00:11:08 +0200 Subject: [PATCH 6/9] refactoring --- skala/src/skala/features.py | 56 ++++- skala/src/skala/pyscf/evaluation.py | 10 +- skala/src/skala/pyscf/feature_math.py | 249 ++++++++++++--------- skala/src/skala/pyscf/gradient_core.py | 109 +++------ skala/src/skala/pyscf/model_chunking.py | 15 +- skala/src/skala/pyscf/xc_integrator.py | 18 +- skala/tests/test_ao_screening.py | 24 +- skala/tests/test_evaluation.py | 98 +++++++- skala/tests/test_gpu4pyscf_ao_screening.py | 8 +- skala/tests/test_gradient_core.py | 2 + 10 files changed, 359 insertions(+), 230 deletions(-) diff --git a/skala/src/skala/features.py b/skala/src/skala/features.py index 52be4a63..9cd5947f 100644 --- a/skala/src/skala/features.py +++ b/skala/src/skala/features.py @@ -2,7 +2,7 @@ """Names of built-in molecular features.""" -from collections.abc import Iterable +from collections.abc import Iterable, Iterator from enum import StrEnum from typing import TypeAlias @@ -51,4 +51,58 @@ def ao_derivative_order(features: Iterable[Feature]) -> int: return 0 +class AOFeatureSpec: + """Normalized non-empty set of AO-derived features.""" + + def __init__(self, features: Iterable[Feature]) -> None: + self._features = frozenset(features) + unsupported = self._features - AO_FEATURES + if unsupported: + unsupported_names = ", ".join( + sorted(str(feature) for feature in unsupported) + ) + raise ValueError(f"Unsupported AO features: {unsupported_names}") + if not self._features: + raise ValueError("At least one AO-derived feature must be selected.") + + self._feature_slices: dict[Feature, slice] = {} + feature_index = 0 + for feature, width in ( + (Feature.DENSITY, 1), + (Feature.GRAD, 3), + (Feature.KIN, 1), + (Feature.LAPL, 1), + ): + if feature in self._features: + self._feature_slices[feature] = slice( + feature_index, feature_index + width + ) + feature_index += width + self._nfeats = feature_index + + def __contains__(self, feature: object) -> bool: + return feature in self._features + + def __iter__(self) -> Iterator[tuple[Feature, slice]]: + return iter(self._feature_slices.items()) + + def __eq__(self, other: object) -> bool: + if not isinstance(other, AOFeatureSpec): + return NotImplemented + return self._features == other._features + + def __hash__(self) -> int: + return hash(self._features) + + @property + def nderiv(self) -> int: + """Return the required AO derivative order.""" + return ao_derivative_order(self._features) + + @property + def nfeats(self) -> int: + """Return the number of packed scalar feature channels.""" + return self._nfeats + + FeatureMap: TypeAlias = dict[Feature, Tensor] diff --git a/skala/src/skala/pyscf/evaluation.py b/skala/src/skala/pyscf/evaluation.py index dccb4cb0..e8f02850 100644 --- a/skala/src/skala/pyscf/evaluation.py +++ b/skala/src/skala/pyscf/evaluation.py @@ -7,7 +7,7 @@ from collections.abc import Iterable, Iterator from dataclasses import dataclass -from skala.features import AO_FEATURES, Feature +from skala.features import AO_FEATURES, AOFeatureSpec, Feature _ATOMIC_LAYOUT_FEATURES = frozenset( { @@ -23,6 +23,8 @@ class FeatureSpec: def __init__(self, features: Iterable[Feature]) -> None: self._features = frozenset(features) + ao_features = self._features & AO_FEATURES + self._ao_features = AOFeatureSpec(ao_features) if ao_features else None def __iter__(self) -> Iterator[Feature]: return iter(self._features) @@ -44,14 +46,14 @@ def __or__(self, other: FeatureSpec | Iterable[Feature]) -> FeatureSpec: return FeatureSpec(self._features | frozenset(other)) @property - def ao_features(self) -> frozenset[Feature]: + def ao_features(self) -> AOFeatureSpec | None: """Return the requested AO-derived features.""" - return self._features & AO_FEATURES + return self._ao_features @property def requires_ao_evaluation(self) -> bool: """Return whether AO-derived features are requested.""" - return bool(self.ao_features) + return self._ao_features is not None @property def requires_atomic_layout(self) -> bool: diff --git a/skala/src/skala/pyscf/feature_math.py b/skala/src/skala/pyscf/feature_math.py index f316d030..e580140f 100644 --- a/skala/src/skala/pyscf/feature_math.py +++ b/skala/src/skala/pyscf/feature_math.py @@ -3,12 +3,92 @@ """Raw density-feature mathematics and model formatting.""" from abc import ABC, abstractmethod -from collections.abc import Iterable +from collections.abc import Iterator +from enum import IntEnum +from typing import ClassVar import torch from torch import nn -from skala.features import AO_FEATURES, Feature, FeatureMap, ao_derivative_order +from skala.features import AOFeatureSpec, Feature, FeatureMap + + +class AODirection(IntEnum): + """Cartesian direction indices used by feature and potential tensors.""" + + X = 0 + Y = 1 + Z = 2 + + +class PackedAO: + """Component-axis views over packed PySCF AO derivative values. + + PySCF stores AO values and Cartesian derivatives along the leading tensor + dimension in the order ``value, x, y, z, xx, xy, xz, yy, yz, zz``. This + wrapper normalizes rank-two value-only input by inserting a leading + component dimension. For packed input, it interprets only the leading + dimension and leaves all trailing dimensions unchanged. It therefore + supports both the ``(component, nao, ngrid)`` layout used by density-feature + evaluation and the ``(component, ngrid, nao)`` layout used by + nuclear-gradient contractions. + + Valid packed component counts are one for AO values, four through first + derivatives, and ten through second derivatives. Accessors require the + corresponding components to be available: :attr:`gradient` requires first + derivatives, while :attr:`diagonal_hessian` and :meth:`hessian` require + second derivatives. + + Args: + tensor: AO values, either unpacked with rank two or with PySCF derivative + components on the leading axis. + + Raises: + ValueError: If a packed tensor has an unsupported component count. + """ + + # PySCF's ``eval_ao(..., deriv=2)`` order is + # value, x, y, z, xx, xy, xz, yy, yz, zz. Mixed derivatives are reused + # across the symmetric off-diagonal entries of the Cartesian Hessian. + _HESSIAN_COMPONENTS: ClassVar[tuple[tuple[int, int, int], ...]] = ( + (4, 5, 6), + (5, 7, 8), + (6, 8, 9), + ) + + def __init__(self, tensor: torch.Tensor) -> None: + if tensor.dim() == 2: + tensor = tensor.unsqueeze(0) + + ncomponents = tensor.shape[0] + if ncomponents not in (1, 4, 10): + raise ValueError( + "Packed AO values must contain 1, 4, or 10 derivative components; " + f"got {ncomponents}." + ) + self._tensor = tensor + + @property + def value(self) -> torch.Tensor: + """Return the AO values.""" + return self._tensor[0] + + @property + def gradient(self) -> torch.Tensor: + """Return the three Cartesian AO gradients.""" + return self._tensor[1:4] + + @property + def diagonal_hessian(self) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: + """Return the three diagonal Cartesian AO Hessian components.""" + return self._tensor[4], self._tensor[7], self._tensor[9] + + def hessian(self) -> Iterator[tuple[AODirection, AODirection, torch.Tensor]]: + """Yield both Cartesian directions and each AO Hessian component.""" + for ao_direction in AODirection: + for feature_direction in AODirection: + component = self._HESSIAN_COMPONENTS[ao_direction][feature_direction] + yield ao_direction, feature_direction, self._tensor[component] def maybe_expand_and_divide( @@ -40,45 +120,19 @@ def to_dict(self, features: torch.Tensor) -> FeatureMap: ... class MGGAFeatureFunction(LinearFeature): """Evaluate the requested linear meta-GGA density features.""" - def __init__(self, features: Iterable[Feature]) -> None: + def __init__(self, feature_spec: AOFeatureSpec) -> None: super().__init__() - self._features = frozenset(features) - unsupported = self._features - AO_FEATURES - if unsupported: - unsupported_names = ", ".join( - sorted(str(feature) for feature in unsupported) - ) - raise ValueError(f"Unsupported MGGA features: {unsupported_names}") - if not self._features: - raise ValueError("At least one AO-derived feature must be selected.") - - self.deriv = ao_derivative_order(self._features) - self.nfeats = ( - (Feature.DENSITY in self._features) - + 3 * (Feature.GRAD in self._features) - + (Feature.KIN in self._features) - + (Feature.LAPL in self._features) - ) + self._feature_spec = feature_spec + self.deriv = feature_spec.nderiv + self.nfeats = feature_spec.nfeats def to_dict(self, features: torch.Tensor) -> FeatureMap: """Convert a packed feature tensor to its named feature tensors.""" - feature_index = 0 - feature_dict: FeatureMap = {} - if Feature.DENSITY in self._features: - feature_dict[Feature.DENSITY] = features[..., feature_index, :] - feature_index += 1 - if Feature.GRAD in self._features: - feature_dict[Feature.GRAD] = features[ - ..., feature_index : feature_index + 3, : - ] - feature_index += 3 - if Feature.KIN in self._features: - feature_dict[Feature.KIN] = features[..., feature_index, :] - feature_index += 1 - if Feature.LAPL in self._features: - feature_dict[Feature.LAPL] = features[..., feature_index, :] - return feature_dict + return { + feature: features[..., feature_slice, :].squeeze(-2) + for feature, feature_slice in self._feature_spec + } def forward(self, dm: torch.Tensor, ao: torch.Tensor) -> torch.Tensor: dm_view = dm.view(-1, dm.shape[-2], dm.shape[-1]) @@ -90,50 +144,36 @@ def forward(self, dm: torch.Tensor, ao: torch.Tensor) -> torch.Tensor: dtype=dm.dtype, ) - if self.deriv == 0: - c0 = dm_view @ ao - features[..., 0, :] = torch.sum(c0 * ao[None, :, :], dim=-2) - if len(dm.shape) == 2: - return features.reshape((self.nfeats, -1)) - return features.reshape((*dm.shape[:-2], self.nfeats, -1)) - - c0 = dm_view @ ao[0] - - feature_index = 0 - if Feature.DENSITY in self._features: - features[..., feature_index, :] = torch.sum(c0 * ao[0, None, :, :], dim=-2) - feature_index += 1 - - if Feature.GRAD in self._features: - for component in range(3): - features[..., feature_index, :] = 2 * torch.sum( - c0 * ao[component + 1, None, :, :], dim=-2 + packed_ao = PackedAO(ao) + phi = packed_ao.value + c0 = dm_view @ phi + gradient_contraction = None + if Feature.KIN in self._feature_spec or Feature.LAPL in self._feature_spec: + gradient_contraction = features.new_zeros((dm_view.shape[0], ao.shape[-1])) + for ao_gradient in packed_ao.gradient: + ci = dm_view @ ao_gradient + gradient_contraction += torch.sum(ci * ao_gradient[None], dim=-2) + + for feature, feature_slice in self._feature_spec: + if feature == Feature.DENSITY: + feature_values = torch.sum(c0 * phi[None], dim=-2).unsqueeze(-2) + elif feature == Feature.GRAD: + feature_values = 2 * torch.sum( + c0[:, None] * packed_ao.gradient[None], dim=-2 ) - feature_index += 1 - - if Feature.KIN in self._features or Feature.LAPL in self._features: - for component in range(3): - ci = dm_view @ ao[component + 1] - features[..., feature_index, :] += 0.5 * torch.sum( - ci * ao[component + 1, None, :, :], dim=-2 - ) - - if Feature.KIN in self._features: - feature_index += 1 - if Feature.LAPL in self._features: - features[..., feature_index, :] = ( - 4 * features[..., feature_index - 1, :] - ) + elif feature == Feature.KIN: + assert gradient_contraction is not None + feature_values = (0.5 * gradient_contraction).unsqueeze(-2) else: - features[..., feature_index, :] *= 4.0 - - if Feature.LAPL in self._features: - for component in (4, 7, 9): - features[..., feature_index, :] += 2 * torch.sum( - c0 * ao[component, None, :, :], dim=-2 - ) - - if len(dm.shape) == 2: + assert feature == Feature.LAPL + assert gradient_contraction is not None + laplacian = 2 * gradient_contraction + for ao_hessian in packed_ao.diagonal_hessian: + laplacian += 2 * torch.sum(c0 * ao_hessian[None], dim=-2) + feature_values = laplacian.unsqueeze(-2) + features[..., feature_slice, :] = feature_values + + if dm.dim() == 2: return features.reshape((self.nfeats, -1)) return features.reshape((*dm.shape[:-2], self.nfeats, -1)) @@ -142,44 +182,33 @@ def vjp(self, ao: torch.Tensor, cotangent: torch.Tensor) -> torch.Tensor: batch_shape = cotangent.shape[:-2] ngrids = cotangent.shape[-1] weights = cotangent.reshape(-1, self.nfeats, ngrids) - phi = ao if self.deriv == 0 else ao[0] + packed_ao = PackedAO(ao) + phi = packed_ao.value nao = phi.shape[-2] - if self.deriv == 0: - result = (weights[:, 0, None, :] * phi) @ phi.transpose(-1, -2) - return result.reshape(*batch_shape, nao, nao) - left = weights.new_zeros((weights.shape[0], nao, ngrids)) - feature_index = 0 - if Feature.DENSITY in self._features: - left += weights[:, feature_index, None, :] * phi - feature_index += 1 - - if Feature.GRAD in self._features: - for component in range(3): - left.addcmul_( - weights[:, feature_index + component, None, :], - ao[component + 1], - value=2, + derivative_weight = weights.new_zeros((weights.shape[0], 1, ngrids)) + for feature, feature_slice in self._feature_spec: + feature_weight = weights[:, feature_slice, :] + if feature == Feature.DENSITY: + left += feature_weight * phi + elif feature == Feature.GRAD: + left += 2 * torch.sum( + feature_weight[:, :, None] * packed_ao.gradient[None], dim=1 ) - feature_index += 3 - - derivative_weight = weights.new_zeros((weights.shape[0], ngrids)) - if Feature.KIN in self._features: - derivative_weight += 0.5 * weights[:, feature_index] - feature_index += 1 - - if Feature.LAPL in self._features: - laplacian_weight = weights[:, feature_index] - derivative_weight += 2 * laplacian_weight - for component in (4, 7, 9): - left.addcmul_(laplacian_weight[:, None, :], ao[component], value=2) + elif feature == Feature.KIN: + derivative_weight += 0.5 * feature_weight + else: + assert feature == Feature.LAPL + derivative_weight += 2 * feature_weight + for ao_hessian in packed_ao.diagonal_hessian: + left.addcmul_(feature_weight, ao_hessian, value=2) result = left @ phi.transpose(-1, -2) - if Feature.KIN in self._features or Feature.LAPL in self._features: - for component in range(1, 4): - weighted_derivative = derivative_weight[:, None, :] * ao[component] - result += weighted_derivative @ ao[component].transpose(-1, -2) + if Feature.KIN in self._feature_spec or Feature.LAPL in self._feature_spec: + for ao_gradient in packed_ao.gradient: + weighted_derivative = derivative_weight * ao_gradient + result += weighted_derivative @ ao_gradient.transpose(-1, -2) result = 0.5 * (result + result.transpose(-1, -2)) return result.reshape(*batch_shape, nao, nao) diff --git a/skala/src/skala/pyscf/gradient_core.py b/skala/src/skala/pyscf/gradient_core.py index 17ca2c4d..9a76c358 100644 --- a/skala/src/skala/pyscf/gradient_core.py +++ b/skala/src/skala/pyscf/gradient_core.py @@ -2,11 +2,9 @@ """Backend-independent PyTorch operations for PySCF nuclear gradients.""" -from collections.abc import Callable, Iterable, Iterator -from dataclasses import dataclass -from enum import IntEnum +from collections.abc import Callable, Iterable from types import EllipsisType -from typing import ClassVar, TypeAlias +from typing import TypeAlias import torch from torch import Tensor @@ -16,6 +14,7 @@ from skala.functional.base import ExcFunctionalBase from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec +from skala.pyscf.feature_math import PackedAO from skala.pyscf.model_chunking import ( evaluate_chunked_feature_gradients, evaluate_model_features, @@ -34,47 +33,6 @@ ) -class _Direction(IntEnum): - """Cartesian direction indices used by feature and potential tensors.""" - - X = 0 - Y = 1 - Z = 2 - - -@dataclass(frozen=True) -class _PackedAO: - """Views into PySCF's packed AO derivative dimension.""" - - tensor: torch.Tensor - - # PySCF's ``eval_ao(..., deriv=2)`` order is - # value, x, y, z, xx, xy, xz, yy, yz, zz. Mixed derivatives are reused - # across the symmetric off-diagonal entries of the Cartesian Hessian. - _HESSIAN_COMPONENTS: ClassVar[tuple[tuple[int, int, int], ...]] = ( - (4, 5, 6), - (5, 7, 8), - (6, 8, 9), - ) - - @property - def value(self) -> torch.Tensor: - """AO values with shape ``(npoints, nao)``.""" - return self.tensor[0] - - @property - def gradient(self) -> torch.Tensor: - """AO gradients with shape ``(3, npoints, nao)``.""" - return self.tensor[1:4] - - def hessian(self) -> Iterator[tuple[_Direction, _Direction, torch.Tensor]]: - """Yield both Cartesian directions and each AO Hessian component.""" - for ao_direction in _Direction: - for feature_direction in _Direction: - component = self._HESSIAN_COMPONENTS[ao_direction][feature_direction] - yield ao_direction, feature_direction, self.tensor[component] - - _FeatureSlice: TypeAlias = tuple[slice] | tuple[EllipsisType, slice] @@ -304,45 +262,42 @@ def contract_ao_derivative_block( indexed by spin, Cartesian direction, and the two AO indices. The result has the same device and dtype as ``ao``. """ - packed_ao = _PackedAO(ao) + packed_ao = PackedAO(ao) nao = ao.shape[-1] potential_derivatives = ao.new_zeros((2, 3, nao, nao)) - if Feature.DENSITY in feature_derivatives: - potential_derivatives += torch.einsum( - "si, xip, iq -> sxpq", - feature_derivatives[Feature.DENSITY], - packed_ao.gradient, - packed_ao.value, - ) - - if Feature.GRAD in feature_derivatives: - exc_dgrad = feature_derivatives[Feature.GRAD] - potential_derivatives += torch.einsum( - "syi, xip, yiq -> sxpq", - exc_dgrad, - packed_ao.gradient, - packed_ao.gradient, - ) - for ao_direction, feature_direction, ao_hessian in packed_ao.hessian(): - potential_derivatives[:, ao_direction] += torch.einsum( - "si, ip, iq -> spq", - exc_dgrad[:, feature_direction], - ao_hessian, + for feature, feature_derivative in feature_derivatives.items(): + if feature == Feature.DENSITY: + potential_derivatives += torch.einsum( + "si, xip, iq -> sxpq", + feature_derivative, + packed_ao.gradient, packed_ao.value, ) - - if Feature.KIN in feature_derivatives: - exc_dkin = feature_derivatives[Feature.KIN] - for ao_direction, feature_direction, ao_hessian in packed_ao.hessian(): - potential_derivatives[:, ao_direction] += ( - torch.einsum( + elif feature == Feature.GRAD: + potential_derivatives += torch.einsum( + "syi, xip, yiq -> sxpq", + feature_derivative, + packed_ao.gradient, + packed_ao.gradient, + ) + for ao_direction, feature_direction, ao_hessian in packed_ao.hessian(): + potential_derivatives[:, ao_direction] += torch.einsum( "si, ip, iq -> spq", - exc_dkin, + feature_derivative[:, feature_direction], ao_hessian, - packed_ao.gradient[feature_direction], + packed_ao.value, + ) + elif feature == Feature.KIN: + for ao_direction, feature_direction, ao_hessian in packed_ao.hessian(): + potential_derivatives[:, ao_direction] += ( + torch.einsum( + "si, ip, iq -> spq", + feature_derivative, + ao_hessian, + packed_ao.gradient[feature_direction], + ) + / 2 ) - / 2 - ) return potential_derivatives diff --git a/skala/src/skala/pyscf/model_chunking.py b/skala/src/skala/pyscf/model_chunking.py index d96e1b04..b47655da 100644 --- a/skala/src/skala/pyscf/model_chunking.py +++ b/skala/src/skala/pyscf/model_chunking.py @@ -53,10 +53,11 @@ def evaluate_model_features( ) -> FeatureMap: """Evaluate a model's named features without running the model.""" model_features = get_grid_features(mol, dm, grids, feature_spec) - if not feature_spec.requires_ao_evaluation: + ao_features = feature_spec.ao_features + if ao_features is None: return model_features - feature_function = feature_math.MGGAFeatureFunction(feature_spec.ao_features) + feature_function = feature_math.MGGAFeatureFunction(ao_features) raw_features = ao_evaluation.evaluate_raw_features_auto_chunk( dm, mol, @@ -257,9 +258,9 @@ def __init__( safety_fraction: float = 0.8, ) -> None: evaluation_feature_spec = feature_plan.evaluation_feature_spec - feature_function = feature_math.MGGAFeatureFunction( - evaluation_feature_spec.ao_features - ) + ao_features = evaluation_feature_spec.ao_features + assert ao_features is not None + feature_function = feature_math.MGGAFeatureFunction(ao_features) grid_features = get_grid_features(mol, dm, grids, evaluation_feature_spec) atomic_grid_sizes = grid_features[Feature.ATOMIC_GRID_SIZES] if feature_plan.model_feature_spec.supports_spatial_decomposition: @@ -410,9 +411,7 @@ def evaluate_chunked_feature_gradients( ) ao_features = feature_spec.ao_features - nfeatures = ( - feature_math.MGGAFeatureFunction(ao_features).nfeats if ao_features else 0 - ) + nfeatures = ao_features.nfeats if ao_features is not None else 0 chunk_indices = _make_model_chunk_indices( dm, atomic_grid_sizes, diff --git a/skala/src/skala/pyscf/xc_integrator.py b/skala/src/skala/pyscf/xc_integrator.py index 828cf04f..5b6d87ce 100644 --- a/skala/src/skala/pyscf/xc_integrator.py +++ b/skala/src/skala/pyscf/xc_integrator.py @@ -11,7 +11,7 @@ from torch import Tensor from pyscf import gto -from skala.features import Feature +from skala.features import AOFeatureSpec, Feature from skala.functional.base import ExcFunctionalBase from skala.pyscf import ao_evaluation, feature_math from skala.pyscf.backend import Grid, check_gpu_imports_were_successful @@ -88,7 +88,9 @@ def density( """Evaluate the total density on each grid point.""" self._validate_device(dm) _assert_skala_grid(grids, self.device) - feature_function = feature_math.MGGAFeatureFunction({Feature.DENSITY}) + feature_function = feature_math.MGGAFeatureFunction( + AOFeatureSpec([Feature.DENSITY]) + ) evaluate_raw_features = self._raw_feature_evaluator( mol, grids, @@ -127,9 +129,9 @@ def __call__( Feature.GRID_WEIGHTS, } feature_plan = ModelFeaturePlan(evaluation_feature_spec, model_feature_spec) - feature_function = feature_math.MGGAFeatureFunction( - evaluation_feature_spec.ao_features - ) + ao_features = evaluation_feature_spec.ao_features + assert ao_features is not None + feature_function = feature_math.MGGAFeatureFunction(ao_features) evaluate_raw_features = self._raw_feature_evaluator( mol, grids, @@ -189,9 +191,9 @@ def gen_response( dm0 = dm0.requires_grad_() evaluation_feature_spec = self.feature_spec | {Feature.ATOMIC_GRID_SIZES} feature_plan = ModelFeaturePlan(evaluation_feature_spec, self.feature_spec) - feature_function = feature_math.MGGAFeatureFunction( - evaluation_feature_spec.ao_features - ) + ao_features = evaluation_feature_spec.ao_features + assert ao_features is not None + feature_function = feature_math.MGGAFeatureFunction(ao_features) evaluate_raw_features = self._raw_feature_evaluator( mol, grids, diff --git a/skala/tests/test_ao_screening.py b/skala/tests/test_ao_screening.py index b83f91da..e8265ad5 100644 --- a/skala/tests/test_ao_screening.py +++ b/skala/tests/test_ao_screening.py @@ -5,7 +5,7 @@ import numpy as np import pytest import torch -from skala.features import Feature, FeatureMap +from skala.features import AOFeatureSpec, Feature, FeatureMap from skala.functional.base import ExcFunctionalBase from skala.pyscf import ao_evaluation as ao_evaluation_module from skala.pyscf import grids as grids_module @@ -83,7 +83,7 @@ def test_mgga_supported_features_are_linear_in_density_matrix( Linearity requires the first JVP to equal direct feature evaluation on the tangent and the second JVP to vanish. """ - feature_function = MGGAFeatureFunction(feature_names) + feature_function = MGGAFeatureFunction(AOFeatureSpec(feature_names)) ncomp = (expected_deriv + 1) * (expected_deriv + 2) * (expected_deriv + 3) // 6 ao = torch.arange(1, ncomp * 2 * 3 + 1, dtype=torch.float64).reshape(ncomp, 2, 3) if expected_deriv == 0: @@ -130,7 +130,7 @@ def test_mgga_analytic_vjp_matches_autograd( feature_names: tuple[Feature, ...], spin_channels: int | None ) -> None: """Match the analytic MGGA VJP to autograd for every feature and spin layout.""" - feature_function = MGGAFeatureFunction(feature_names) + feature_function = MGGAFeatureFunction(AOFeatureSpec(feature_names)) ncomp = ( (feature_function.deriv + 1) * (feature_function.deriv + 2) @@ -159,7 +159,7 @@ def test_feature_block_compiled_vjp_matches_eager( monkeypatch: pytest.MonkeyPatch, ) -> None: """Match compiled blockwise feature evaluation and VJP to eager execution.""" - feature_function = MGGAFeatureFunction(_MGGA_FEATURES) + feature_function = MGGAFeatureFunction(AOFeatureSpec(_MGGA_FEATURES)) generator = torch.Generator().manual_seed(0) block = _AOBlock( ao_values=torch.randn((10, 3, 5), dtype=torch.float64, generator=generator), @@ -207,7 +207,7 @@ def test_feature_block_compiled_vjp_matches_eager( ("feature_names", "message"), [ ([], "At least one AO-derived feature must be selected"), - ([Feature.GRID_WEIGHTS], "Unsupported MGGA features: grid_weights"), + ([Feature.GRID_WEIGHTS], "Unsupported AO features: grid_weights"), ], ) def test_mgga_requires_at_least_one_ao_derived_feature( @@ -215,7 +215,7 @@ def test_mgga_requires_at_least_one_ao_derived_feature( ) -> None: """Reject MGGA feature functions that contain no AO-derived feature.""" with pytest.raises(ValueError, match=message): - MGGAFeatureFunction(feature_names) + MGGAFeatureFunction(AOFeatureSpec(feature_names)) def test_patch_ao_screening_restores_previous_decision(carbon: gto.Mole) -> None: @@ -287,7 +287,7 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: def test_resolve_ao_block_size_modes(carbon: gto.Mole) -> None: """Resolve aligned CPU block sizes and reject explicit GPU block sizing.""" - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) backend_block_size = dft.gen_grid.BLKSIZE # CPU sizes are aligned locally; GPU sizing is delegated unless explicitly invalid. @@ -678,7 +678,7 @@ def test_feature_block_helper_localizes_derivative_vectors() -> None: adjoint calculation must select only this block's grid cotangent. Comparing both operations with direct local formulas catches mixing up AO and grid localization. """ - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) block = _AOBlock( ao_values=torch.tensor([[1.0, 2.0], [3.0, 4.0]], dtype=torch.float64), active_ao_indices=torch.tensor([0, 2]), @@ -719,7 +719,7 @@ def test_blockwise_ao_feature_transforms_follow_linear_operator( ) -> None: """Check spin-resolved first and second JVPs and the adjoint JVP.""" grids = _minimal_atom_grid(carbon) - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) identity = torch.eye(carbon.nao_nr(), dtype=torch.float64) dm = torch.stack((identity, 2 * identity)) tangent = torch.arange(1, dm.numel() + 1, dtype=dm.dtype).reshape(dm.shape) @@ -809,7 +809,7 @@ def block_loop( monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) dm = torch.diag( torch.arange(1, carbon.nao_nr() + 1, dtype=torch.float64) ).requires_grad_() @@ -881,7 +881,7 @@ def block_loop( ) monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) blocks = list(_CPUAOBlockLoop(carbon, grids, feature_function, block_size)) @@ -915,7 +915,7 @@ def block_loop( yield ao, None, grids.weights, grids.coords monkeypatch.setattr(dft.numint, "NumInt", FakeNumInt) - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) dm = torch.eye(carbon.nao_nr(), dtype=torch.float64).requires_grad_() features = evaluate_ao_features_blockwise( diff --git a/skala/tests/test_evaluation.py b/skala/tests/test_evaluation.py index af61e594..fb143029 100644 --- a/skala/tests/test_evaluation.py +++ b/skala/tests/test_evaluation.py @@ -1,15 +1,87 @@ from dataclasses import FrozenInstanceError import pytest -from skala.features import Feature, ao_derivative_order +import torch +from skala.features import AOFeatureSpec, Feature, ao_derivative_order from skala.pyscf.evaluation import EvaluationPolicy, FeatureSpec -from skala.pyscf.feature_math import MGGAFeatureFunction +from skala.pyscf.feature_math import AODirection, MGGAFeatureFunction, PackedAO def test_feature_name_parses_model_metadata_string() -> None: assert Feature("density") is Feature.DENSITY +def test_packed_ao_views_preserve_trailing_dimensions() -> None: + components = torch.arange(60).reshape(10, 2, 3) + + for tensor in (components, components.transpose(-1, -2)): + packed_ao = PackedAO(tensor) + + torch.testing.assert_close(packed_ao.value, tensor[0]) + torch.testing.assert_close(packed_ao.gradient, tensor[1:4]) + for actual, component in zip( + packed_ao.diagonal_hessian, (4, 7, 9), strict=True + ): + torch.testing.assert_close(actual, tensor[component]) + + +def test_packed_ao_normalizes_unpacked_values() -> None: + values = torch.arange(6).reshape(2, 3) + + packed_ao = PackedAO(values) + + assert packed_ao._tensor.shape == (1, 2, 3) + torch.testing.assert_close(packed_ao.value, values) + + +def test_packed_ao_rejects_unsupported_component_count() -> None: + with pytest.raises(ValueError, match="1, 4, or 10"): + PackedAO(torch.zeros((3, 2, 3))) + + +def test_packed_ao_hessian_uses_pyscf_component_order() -> None: + packed_ao = PackedAO(torch.arange(10).reshape(10, 1, 1)) + + components = [ + (ao_direction, feature_direction, int(value.item())) + for ao_direction, feature_direction, value in packed_ao.hessian() + ] + + assert components == [ + (AODirection.X, AODirection.X, 4), + (AODirection.X, AODirection.Y, 5), + (AODirection.X, AODirection.Z, 6), + (AODirection.Y, AODirection.X, 5), + (AODirection.Y, AODirection.Y, 7), + (AODirection.Y, AODirection.Z, 8), + (AODirection.Z, AODirection.X, 6), + (AODirection.Z, AODirection.Y, 8), + (AODirection.Z, AODirection.Z, 9), + ] + + +def test_ao_feature_spec_normalizes_and_derives_requirements() -> None: + spec = AOFeatureSpec([Feature.DENSITY, Feature.DENSITY, Feature.GRAD, Feature.LAPL]) + + assert list(spec) == [ + (Feature.DENSITY, slice(0, 1)), + (Feature.GRAD, slice(1, 4)), + (Feature.LAPL, slice(4, 5)), + ] + assert spec.nderiv == 2 + assert spec.nfeats == 5 + + +def test_ao_feature_spec_rejects_grid_features() -> None: + with pytest.raises(ValueError, match="grid_weights"): + AOFeatureSpec([Feature.DENSITY, Feature.GRID_WEIGHTS]) + + +def test_ao_feature_spec_rejects_empty_features() -> None: + with pytest.raises(ValueError, match="At least one"): + AOFeatureSpec([]) + + def test_feature_spec_normalizes_model_contract() -> None: spec = FeatureSpec([Feature.DENSITY, Feature.DENSITY]) @@ -41,10 +113,14 @@ def test_feature_spec_derives_evaluation_needs() -> None: ) assert set(feature_spec) == {Feature.DENSITY, Feature.ATOMIC_GRID_WEIGHTS} - assert feature_spec.ao_features == frozenset({Feature.DENSITY}) + assert feature_spec.ao_features == AOFeatureSpec([Feature.DENSITY]) assert feature_spec.requires_ao_evaluation assert feature_spec.requires_atomic_layout + grid_feature_spec = FeatureSpec([Feature.GRID_WEIGHTS]) + assert grid_feature_spec.ao_features is None + assert not grid_feature_spec.requires_ao_evaluation + @pytest.mark.parametrize( ("features", "expected"), @@ -75,15 +151,23 @@ def test_mgga_feature_function_derives_channel_requirements( expected_derivative_order: int, expected_feature_count: int, ) -> None: - feature_function = MGGAFeatureFunction(features) + feature_function = MGGAFeatureFunction(AOFeatureSpec(features)) assert feature_function.deriv == expected_derivative_order assert feature_function.nfeats == expected_feature_count -def test_mgga_feature_function_rejects_grid_features() -> None: - with pytest.raises(ValueError, match="grid_weights"): - MGGAFeatureFunction([Feature.DENSITY, Feature.GRID_WEIGHTS]) +def test_mgga_feature_function_to_dict_preserves_public_feature_shapes() -> None: + feature_function = MGGAFeatureFunction( + AOFeatureSpec([Feature.DENSITY, Feature.GRAD, Feature.KIN]) + ) + packed_features = torch.zeros((2, 5, 7)) + + features = feature_function.to_dict(packed_features) + + assert features[Feature.DENSITY].shape == (2, 7) + assert features[Feature.GRAD].shape == (2, 3, 7) + assert features[Feature.KIN].shape == (2, 7) def test_evaluation_policy_defaults_and_is_immutable() -> None: diff --git a/skala/tests/test_gpu4pyscf_ao_screening.py b/skala/tests/test_gpu4pyscf_ao_screening.py index 2730f392..df2f062c 100644 --- a/skala/tests/test_gpu4pyscf_ao_screening.py +++ b/skala/tests/test_gpu4pyscf_ao_screening.py @@ -16,7 +16,7 @@ cupy = require_gpu() -from skala.features import Feature # noqa: E402 +from skala.features import AOFeatureSpec, Feature # noqa: E402 from skala.functional.base import ExcFunctionalBase # noqa: E402 from skala.gpu4pyscf import SkalaKS # noqa: E402 from skala.gpu4pyscf.grids import SkalaGrids as GPU4PySCFSkalaGrids # noqa: E402 @@ -346,7 +346,9 @@ def test_gpu_empty_ao_block_matches_dense_reference() -> None: assert active_ao_counts[1] > 0 grids._non0ao_idx = None - feature_function = MGGAFeatureFunction([Feature.DENSITY, Feature.GRAD, Feature.KIN]) + feature_function = MGGAFeatureFunction( + AOFeatureSpec([Feature.DENSITY, Feature.GRAD, Feature.KIN]) + ) dm = torch.eye(mol.nao_nr(), dtype=torch.float64, device="cuda", requires_grad=True) screened = evaluate_ao_features_blockwise( dm, mol, grids, feature_function, block_size, False @@ -399,7 +401,7 @@ def block_loop( monkeypatch.setattr(dft_gpu.numint, "NumInt", FakeGpuNumInt) - feature_function = MGGAFeatureFunction([Feature.DENSITY]) + feature_function = MGGAFeatureFunction(AOFeatureSpec([Feature.DENSITY])) dm = torch.diag( torch.arange(1, mol.nao_nr() + 1, dtype=torch.float64, device="cuda") ).requires_grad_() diff --git a/skala/tests/test_gradient_core.py b/skala/tests/test_gradient_core.py index 6b89efde..5c4c777b 100644 --- a/skala/tests/test_gradient_core.py +++ b/skala/tests/test_gradient_core.py @@ -158,6 +158,8 @@ def test_contract_ao_derivative_block_matches_reference() -> None: dtype=torch.float64, ), Feature.KIN: torch.tensor([[0.0, 67.0], [0.0, 71.0]], dtype=torch.float64), + Feature.GRID_COORDS: torch.ones((2, 3), dtype=torch.float64), + Feature.GRID_WEIGHTS: torch.ones(2, dtype=torch.float64), } actual = contract_ao_derivative_block(ao, grid_derivative_block(derivatives, 1, 2)) expected = torch.tensor( From 2bfe42fde7a96934aa2516a43f569911c4f7eac0 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Fri, 4 Sep 2026 14:11:30 +0200 Subject: [PATCH 7/9] fix copilot review --- pixi.lock | 5568 ++++++++++++------------ pixi.toml | 1 + skala/src/skala/pyscf/gradient_core.py | 5 +- skala/src/skala/pyscf/xc_integrator.py | 7 +- skala/tests/test_ao_screening.py | 12 +- skala/tests/test_gradient_core.py | 18 +- 6 files changed, 2811 insertions(+), 2800 deletions(-) diff --git a/pixi.lock b/pixi.lock index dd83ec99..6f7e3b5e 100644 --- a/pixi.lock +++ b/pixi.lock @@ -45,44 +45,45 @@ environments: - 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pypi: https://files.pythonhosted.org/packages/9e/e9/1a19e42cd43cc1365e127db6aae85e1c671da1d9a5d746f4d34a50edb577/h5py-3.16.0-cp312-cp312-manylinux_2_28_x86_64.whl name: h5py version: 3.16.0 @@ -19850,8 +19849,3 @@ packages: - optype[numpy]>=0.14.0,<0.18 - scipy>=1.17.1,<1.18 ; extra == 'scipy' requires_python: '>=3.11' -- pypi: https://files.pythonhosted.org/packages/e3/1e/2942a0d6d52240d439f44384a40c65d359d9ca70325b65b265c020113121/cuda_pathfinder-1.6.1-py3-none-any.whl - name: cuda-pathfinder - version: 1.6.1 - sha256: cc8ec4cb0881fa5bcbf96b6dd75d50e55352b74dd33d4f3d884e192e7c2b6ef8 - requires_python: '>=3.10' diff --git a/pixi.toml b/pixi.toml index a4c99fe8..b0055110 100644 --- a/pixi.toml +++ b/pixi.toml @@ -125,6 +125,7 @@ types-PyYAML = "*" [feature.profiling.target.linux-64.dependencies] memray = "*" +py-spy = "*" [feature.benchmark.dependencies] jinja2 = "*" diff --git a/skala/src/skala/pyscf/gradient_core.py b/skala/src/skala/pyscf/gradient_core.py index 9a76c358..c1197367 100644 --- a/skala/src/skala/pyscf/gradient_core.py +++ b/skala/src/skala/pyscf/gradient_core.py @@ -142,7 +142,8 @@ def evaluate_nuclear_feature_derivatives( grid: Atom-major integration grid used for feature evaluation. rdm1: One-particle density matrix. features: Features to differentiate, defaulting to the functional inputs. - max_memory_in_mb: Memory limit for AO evaluation and model-gradient chunking. + max_memory_in_mb: Memory limit for AO evaluation and CPU model-gradient + chunking. CUDA model-gradient chunking probes available device memory. Returns: Required AO derivative order and XC derivatives by feature. @@ -176,7 +177,7 @@ def evaluate_nuclear_feature_derivatives( rdm1, model_features, differentiable_features, - max_memory_in_mb=max_memory_in_mb, + max_memory_in_mb=max_memory_in_mb if rdm1.device.type == "cpu" else None, ) return ao_deriv, derivatives diff --git a/skala/src/skala/pyscf/xc_integrator.py b/skala/src/skala/pyscf/xc_integrator.py index 5b6d87ce..999a1ede 100644 --- a/skala/src/skala/pyscf/xc_integrator.py +++ b/skala/src/skala/pyscf/xc_integrator.py @@ -98,9 +98,10 @@ def density( max_memory, screened=_should_screen_aos(mol), ) - return feature_function.to_dict(evaluate_raw_features(dm))[Feature.DENSITY].sum( - 0 - ) + density = feature_function.to_dict(evaluate_raw_features(dm))[Feature.DENSITY] + if dm.dim() == 2: + return density + return density.sum(0) def __call__( self, diff --git a/skala/tests/test_ao_screening.py b/skala/tests/test_ao_screening.py index e8265ad5..0b5a434c 100644 --- a/skala/tests/test_ao_screening.py +++ b/skala/tests/test_ao_screening.py @@ -1071,15 +1071,17 @@ def test_cpu_density_dense_screened_equivalence() -> None: """Match dense and screened density in the original atom-major grid order.""" mol = gto.M(atom="H 0 0 0; F 0 0 0.92", basis="sto-3g", spin=0, verbose=0) grids = _minimal_atom_grid(mol) - integrator = XCIntegrator(QuadraticFunctional()) - dm = torch.as_tensor(dft.RKS(mol).get_init_guess()) + numint: _NumPyNumInt = SkalaNumInt(QuadraticFunctional()) + dm = dft.RKS(mol).get_init_guess() with force_ao_screening(False): - dense = integrator.density(mol, dm, grids) + dense = numint.get_rho(mol, dm, grids) with force_ao_screening(True): - screened = integrator.density(mol, dm, grids) + screened = numint.get_rho(mol, dm, grids) - torch.testing.assert_close(screened, dense, rtol=1e-10, atol=1e-11) + assert dense.shape == grids.weights.shape + assert screened.shape == grids.weights.shape + np.testing.assert_allclose(screened, dense, rtol=1e-10, atol=1e-11) @pytest.mark.parametrize( diff --git a/skala/tests/test_gradient_core.py b/skala/tests/test_gradient_core.py index 5c4c777b..08bed40f 100644 --- a/skala/tests/test_gradient_core.py +++ b/skala/tests/test_gradient_core.py @@ -19,12 +19,24 @@ from pyscf import gto -def test_nuclear_feature_derivatives_propagate_memory_budget( +@pytest.mark.parametrize( + ("device_type", "expected_budgets"), + [ + pytest.param("cpu", [321, 321], id="cpu"), + pytest.param("cuda", [321, None], id="cuda"), + ], +) +def test_nuclear_feature_derivatives_select_memory_budget( monkeypatch: pytest.MonkeyPatch, + device_type: str, + expected_budgets: list[int | None], ) -> None: observed_budgets: list[int | None] = [] density = torch.ones(1, dtype=torch.float64) + class TestDensityMatrix: + device = torch.device(device_type) + class TestFunctional(ExcFunctionalBase): features = [Feature.DENSITY] @@ -67,11 +79,11 @@ def fake_evaluate_chunked_feature_gradients( TestFunctional(), cast(gto.Mole, object()), cast(Grid, object()), - torch.eye(1, dtype=torch.float64), + cast(torch.Tensor, TestDensityMatrix()), max_memory_in_mb=321, ) - assert observed_budgets == [321, 321] + assert observed_budgets == expected_budgets def test_feature_derivatives() -> None: From b844ef90b21b64293d6a34a219748640c43c0990 Mon Sep 17 00:00:00 2001 From: jenswehner Date: Fri, 4 Sep 2026 16:47:05 +0200 Subject: [PATCH 8/9] code review --- skala/src/skala/features.py | 23 ++----- skala/src/skala/pyscf/feature_math.py | 58 ++++++++++++++++- skala/src/skala/pyscf/gradient_core.py | 66 ++------------------ skala/src/skala/pyscf/model_chunking.py | 73 +++++++++------------- skala/tests/test_evaluation.py | 9 +-- skala/tests/test_gradient_core.py | 2 +- skala/tests/test_model_chunking.py | 83 +++++++++++++++---------- skala/tests/test_xc_integrator.py | 10 ++- 8 files changed, 160 insertions(+), 164 deletions(-) diff --git a/skala/src/skala/features.py b/skala/src/skala/features.py index 9cd5947f..9c0187f2 100644 --- a/skala/src/skala/features.py +++ b/skala/src/skala/features.py @@ -34,23 +34,6 @@ class Feature(StrEnum): ) -def ao_derivative_order(features: Iterable[Feature]) -> int: - """Return the highest AO derivative order required by the features. - - Args: - features: Molecular features to inspect. - - Returns: - Required AO derivative order, or zero when no AO feature is present. - """ - ao_features = AO_FEATURES & set(features) - if Feature.LAPL in ao_features: - return 2 - if ao_features & {Feature.GRAD, Feature.KIN}: - return 1 - return 0 - - class AOFeatureSpec: """Normalized non-empty set of AO-derived features.""" @@ -97,7 +80,11 @@ def __hash__(self) -> int: @property def nderiv(self) -> int: """Return the required AO derivative order.""" - return ao_derivative_order(self._features) + if Feature.LAPL in self._features: + return 2 + if self._features & {Feature.GRAD, Feature.KIN}: + return 1 + return 0 @property def nfeats(self) -> int: diff --git a/skala/src/skala/pyscf/feature_math.py b/skala/src/skala/pyscf/feature_math.py index e580140f..cca32ef7 100644 --- a/skala/src/skala/pyscf/feature_math.py +++ b/skala/src/skala/pyscf/feature_math.py @@ -3,7 +3,7 @@ """Raw density-feature mathematics and model formatting.""" from abc import ABC, abstractmethod -from collections.abc import Iterator +from collections.abc import Callable, Iterable, Iterator from enum import IntEnum from typing import ClassVar @@ -13,6 +13,62 @@ from skala.features import AOFeatureSpec, Feature, FeatureMap +def _disconnected_features_error(features: Iterable[Feature]) -> RuntimeError: + feature_names = ", ".join(sorted(feature.value for feature in features)) + return RuntimeError( + f"XC energy is disconnected from requested features: {feature_names}" + ) + + +def feature_derivatives( + exc_func: Callable[[FeatureMap], torch.Tensor], features: FeatureMap +) -> FeatureMap: + """Differentiate a scalar XC energy with respect to molecular features. + + Ordinary autograd tensors are used instead of ``torch.func.vjp`` functional + tensors because traced TorchScript models may require accessible backing + storage. + + Args: + exc_func: Callable accepting the differentiable features and returning + scalar XC energy. + features: Molecular features to differentiate, keyed by feature name. + + Returns: + XC energy derivatives keyed by feature name. + + Raises: + RuntimeError: If the XC energy is disconnected from a requested feature. + """ + if not features: + return {} + + differentiable_features = { + feature: tensor.detach().requires_grad_(True) + for feature, tensor in features.items() + } + exc = exc_func(differentiable_features) + if not exc.requires_grad: + raise _disconnected_features_error(differentiable_features) + + gradients = torch.autograd.grad( + exc, + tuple(differentiable_features.values()), + create_graph=False, + retain_graph=False, + allow_unused=True, + ) + derivatives: FeatureMap = { + feature: gradient.detach() + for feature, gradient in zip(differentiable_features, gradients, strict=True) + if gradient is not None + } + if len(derivatives) != len(differentiable_features): + disconnected_features = differentiable_features.keys() - derivatives.keys() + raise _disconnected_features_error(disconnected_features) + return derivatives + + class AODirection(IntEnum): """Cartesian direction indices used by feature and potential tensors.""" diff --git a/skala/src/skala/pyscf/gradient_core.py b/skala/src/skala/pyscf/gradient_core.py index c1197367..4ab0a888 100644 --- a/skala/src/skala/pyscf/gradient_core.py +++ b/skala/src/skala/pyscf/gradient_core.py @@ -2,7 +2,7 @@ """Backend-independent PyTorch operations for PySCF nuclear gradients.""" -from collections.abc import Callable, Iterable +from collections.abc import Iterable from types import EllipsisType from typing import TypeAlias @@ -10,7 +10,7 @@ from torch import Tensor from pyscf import gto -from skala.features import AO_FEATURES, Feature, FeatureMap, ao_derivative_order +from skala.features import Feature, FeatureMap from skala.functional.base import ExcFunctionalBase from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec @@ -36,63 +36,6 @@ _FeatureSlice: TypeAlias = tuple[slice] | tuple[EllipsisType, slice] -def _disconnected_features_error(features: Iterable[Feature]) -> RuntimeError: - feature_names = ", ".join(sorted(feature.value for feature in features)) - return RuntimeError( - f"XC energy is disconnected from requested features: {feature_names}" - ) - - -def feature_derivatives( - exc_func: Callable[[FeatureMap], torch.Tensor], features: FeatureMap -) -> FeatureMap: - """Differentiate a scalar XC energy with respect to molecular features. - - Ordinary autograd tensors are used instead of ``torch.func.vjp`` functional - tensors because traced TorchScript models may require accessible backing - storage. - - Args: - exc_func: Callable accepting the differentiable features and returning - scalar XC energy. - features: Molecular features to differentiate, keyed by feature name. - - Returns: - XC energy derivatives keyed by feature name. - - Raises: - RuntimeError: If the XC energy is disconnected from a requested feature. - - """ - if not features: - return {} - - differentiable_features = { - feature: tensor.detach().requires_grad_(True) - for feature, tensor in features.items() - } - exc = exc_func(differentiable_features) - if not exc.requires_grad: - raise _disconnected_features_error(differentiable_features) - - gradients = torch.autograd.grad( - exc, - tuple(differentiable_features.values()), - create_graph=False, - retain_graph=False, - allow_unused=True, - ) - derivatives: FeatureMap = { - feature: gradient.detach() - for feature, gradient in zip(differentiable_features, gradients, strict=True) - if gradient is not None - } - if len(derivatives) != len(differentiable_features): - disconnected_features = differentiable_features.keys() - derivatives.keys() - raise _disconnected_features_error(disconnected_features) - return derivatives - - def grid_derivative_block( derivatives: FeatureMap, grid_start: int, grid_end: int ) -> FeatureMap: @@ -162,8 +105,9 @@ def evaluate_nuclear_feature_derivatives( f"Not supported features for nuclear gradient: {unsupported}" ) - ao_features = differentiable_features & AO_FEATURES - ao_deriv = ao_derivative_order(ao_features) + int(bool(ao_features)) + ao_feature_spec = FeatureSpec(differentiable_features).ao_features + # Nuclear gradients need one order beyond feature evaluation; non-AO paths need none. + ao_deriv = 0 if ao_feature_spec is None else ao_feature_spec.nderiv + 1 differentiable_features.discard(Feature.ATOMIC_GRID_WEIGHTS) model_features = evaluate_model_features( mol, diff --git a/skala/src/skala/pyscf/model_chunking.py b/skala/src/skala/pyscf/model_chunking.py index b47655da..c6e258d6 100644 --- a/skala/src/skala/pyscf/model_chunking.py +++ b/skala/src/skala/pyscf/model_chunking.py @@ -8,7 +8,7 @@ """ import logging -from collections.abc import Callable, Iterator, Mapping, Sequence +from collections.abc import Iterator, Mapping from dataclasses import dataclass import torch @@ -218,6 +218,21 @@ class ModelFeaturePlan: including runtime bookkeeping. The model specification defines the smaller feature set exposed to each functional invocation. + Examples: + Evaluation may include features that are not passed to the model: + + >>> evaluation = FeatureSpec([Feature.DENSITY, Feature.ATOMIC_GRID_SIZES]) + >>> model = FeatureSpec([Feature.DENSITY]) + >>> ModelFeaturePlan(evaluation, model).model_feature_spec == model + True + + Model features that are unavailable from evaluation are rejected: + + >>> ModelFeaturePlan(model, FeatureSpec([Feature.GRID_WEIGHTS])) + Traceback (most recent call last): + ... + ValueError: Model features missing from evaluation: grid_weights + Attributes: evaluation_feature_spec: Complete feature set evaluated for the calculation. model_feature_spec: Features exposed to each functional invocation. @@ -226,18 +241,20 @@ class ModelFeaturePlan: evaluation_feature_spec: FeatureSpec model_feature_spec: FeatureSpec + def __post_init__(self) -> None: + missing_features = set(self.model_feature_spec) - set( + self.evaluation_feature_spec + ) + if missing_features: + missing_names = ", ".join( + sorted(feature.value for feature in missing_features) + ) + raise ValueError(f"Model features missing from evaluation: {missing_names}") + class ModelFeatureChunker: """Prepare atom-aligned model inputs from globally evaluated AO features. - ``atom_major_raw_features`` must use the packed channel layout derived from - ``feature_plan.evaluation_feature_spec.ao_features`` and must arrange complete - atomic grids contiguously in molecular atom order. The chunker groups - equal-sized atomic grids, chooses a memory-limited number of atoms per model - invocation, decodes each packed slice, and exposes only - ``feature_plan.model_feature_spec`` to the functional. Atomic grids are never - split. - Iteration yields detached chunk-local raw tensors requiring gradients so model cotangents can be assembled and propagated through the global AO evaluation. The chunker is a snapshot and may only be reused while its density matrix, @@ -337,33 +354,6 @@ def __iter__(self) -> Iterator[ModelFeatureChunk]: ) -def feature_derivatives( - exc_func: Callable[..., Tensor], feature_tensors: Sequence[Tensor] -) -> tuple[Tensor, ...]: - """Differentiate a scalar XC energy with respect to molecular features.""" - if not feature_tensors: - return () - - differentiable_features = tuple( - tensor.detach().requires_grad_(True) for tensor in feature_tensors - ) - exc = exc_func(*differentiable_features) - if not exc.requires_grad: - return tuple(torch.zeros_like(feature) for feature in differentiable_features) - - gradients = torch.autograd.grad( - exc, - differentiable_features, - create_graph=False, - retain_graph=False, - allow_unused=True, - ) - return tuple( - torch.zeros_like(feature) if gradient is None else gradient.detach() - for feature, gradient in zip(differentiable_features, gradients, strict=True) - ) - - def _evaluate_feature_gradients( functional: ExcFunctionalBase, model_features: FeatureMap, @@ -376,13 +366,10 @@ def _evaluate_feature_gradients( if not inputs: return {} - def evaluate(*input_values: Tensor) -> Tensor: - return functional.get_exc( - model_features | dict(zip(inputs, input_values, strict=True)) - ) - - gradients = feature_derivatives(evaluate, tuple(inputs.values())) - return dict(zip(inputs, gradients, strict=True)) + return feature_math.feature_derivatives( + lambda input_features: functional.get_exc(model_features | input_features), + inputs, + ) def evaluate_chunked_feature_gradients( diff --git a/skala/tests/test_evaluation.py b/skala/tests/test_evaluation.py index fb143029..522f53b0 100644 --- a/skala/tests/test_evaluation.py +++ b/skala/tests/test_evaluation.py @@ -2,7 +2,7 @@ import pytest import torch -from skala.features import AOFeatureSpec, Feature, ao_derivative_order +from skala.features import AOFeatureSpec, Feature from skala.pyscf.evaluation import EvaluationPolicy, FeatureSpec from skala.pyscf.feature_math import AODirection, MGGAFeatureFunction, PackedAO @@ -125,15 +125,16 @@ def test_feature_spec_derives_evaluation_needs() -> None: @pytest.mark.parametrize( ("features", "expected"), [ - ([], 0), ([Feature.DENSITY], 0), ([Feature.GRAD], 1), ([Feature.KIN], 1), ([Feature.LAPL], 2), ], ) -def test_ao_derivative_order(features: list[Feature], expected: int) -> None: - assert ao_derivative_order(features) == expected +def test_ao_feature_spec_derivative_order( + features: list[Feature], expected: int +) -> None: + assert AOFeatureSpec(features).nderiv == expected @pytest.mark.parametrize( diff --git a/skala/tests/test_gradient_core.py b/skala/tests/test_gradient_core.py index 08bed40f..2e5d9261 100644 --- a/skala/tests/test_gradient_core.py +++ b/skala/tests/test_gradient_core.py @@ -10,9 +10,9 @@ from skala.functional.base import ExcFunctionalBase from skala.pyscf import gradient_core from skala.pyscf.backend import Grid +from skala.pyscf.feature_math import feature_derivatives from skala.pyscf.gradient_core import ( contract_ao_derivative_block, - feature_derivatives, grid_derivative_block, ) diff --git a/skala/tests/test_model_chunking.py b/skala/tests/test_model_chunking.py index cb6f8e25..b86ce19c 100644 --- a/skala/tests/test_model_chunking.py +++ b/skala/tests/test_model_chunking.py @@ -9,44 +9,59 @@ from skala.pyscf import model_chunking from skala.pyscf.backend import Grid from skala.pyscf.evaluation import FeatureSpec +from skala.pyscf.feature_math import feature_derivatives from pyscf import gto +def test_model_feature_plan_rejects_features_missing_from_evaluation() -> None: + with pytest.raises( + ValueError, match="Model features missing from evaluation: grid_weights" + ): + model_chunking.ModelFeaturePlan( + evaluation_feature_spec=FeatureSpec([Feature.DENSITY]), + model_feature_spec=FeatureSpec([Feature.DENSITY, Feature.GRID_WEIGHTS]), + ) + + def test_feature_derivatives() -> None: density = torch.tensor([1.0, 2.0], dtype=torch.float64) weights = torch.tensor([3.0, 4.0], dtype=torch.float64) - derivatives = model_chunking.feature_derivatives( - lambda rho, grid_weights: (rho.square() * grid_weights).sum(), - [density, weights], + derivatives = feature_derivatives( + lambda features: ( + features[Feature.DENSITY].square() * features[Feature.GRID_WEIGHTS] + ).sum(), + {Feature.DENSITY: density, Feature.GRID_WEIGHTS: weights}, ) - torch.testing.assert_close(derivatives[0], 2 * density * weights) - torch.testing.assert_close(derivatives[1], density.square()) - assert model_chunking.feature_derivatives(lambda: torch.tensor(0.0), []) == () + torch.testing.assert_close(derivatives[Feature.DENSITY], 2 * density * weights) + torch.testing.assert_close(derivatives[Feature.GRID_WEIGHTS], density.square()) + assert feature_derivatives(lambda _: torch.tensor(0.0), {}) == {} -def test_feature_derivatives_returns_zero_for_disconnected_feature() -> None: +def test_feature_derivatives_rejects_disconnected_feature() -> None: used = torch.tensor(2.0) unused = torch.tensor(3.0) - derivatives = model_chunking.feature_derivatives( - lambda value, _: value.square(), [used, unused] - ) - - torch.testing.assert_close(derivatives[0], 2 * used) - torch.testing.assert_close(derivatives[1], torch.zeros_like(unused)) + with pytest.raises( + RuntimeError, + match="XC energy is disconnected from requested features: grid_weights", + ): + feature_derivatives( + lambda features: features[Feature.DENSITY].square(), + {Feature.DENSITY: used, Feature.GRID_WEIGHTS: unused}, + ) -def test_feature_derivatives_returns_zero_for_constant_energy() -> None: +def test_feature_derivatives_rejects_constant_energy() -> None: feature = torch.tensor(2.0) - (derivative,) = model_chunking.feature_derivatives( - lambda _: torch.tensor(1.0), [feature] - ) - - torch.testing.assert_close(derivative, torch.zeros_like(feature)) + with pytest.raises( + RuntimeError, + match="XC energy is disconnected from requested features: density", + ): + feature_derivatives(lambda _: torch.tensor(1.0), {Feature.DENSITY: feature}) def test_model_feature_chunker_sorts_complete_atomic_grids( @@ -211,11 +226,15 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: @pytest.mark.parametrize("supports_spatial_decomposition", [False, True]) -@pytest.mark.parametrize("constant_energy", [False, True]) -def test_feature_gradients_preserve_zero_gradient_contract( +@pytest.mark.parametrize( + ("constant_energy", "disconnected_features"), + [(False, "grid_weights"), (True, "density, grid_weights")], +) +def test_chunked_feature_gradients_reject_disconnected_features( monkeypatch: pytest.MonkeyPatch, supports_spatial_decomposition: bool, constant_energy: bool, + disconnected_features: str, ) -> None: density = torch.tensor([[2.0, 3.0]], dtype=torch.float64) grid_weights = torch.tensor([4.0, 5.0], dtype=torch.float64) @@ -241,18 +260,16 @@ def get_exc(self, mol: FeatureMap) -> torch.Tensor: lambda **kwargs: {2: 1}, ) - actual = model_chunking.evaluate_chunked_feature_gradients( - TestFunctional(), - dm=torch.eye(1, dtype=torch.float64), - model_features=model_features, - differentiable_features={Feature.DENSITY, Feature.GRID_WEIGHTS}, - ) - - expected_density = torch.zeros_like(density) if constant_energy else 2 * density - torch.testing.assert_close(actual[Feature.DENSITY], expected_density) - torch.testing.assert_close( - actual[Feature.GRID_WEIGHTS], torch.zeros_like(grid_weights) - ) + with pytest.raises( + RuntimeError, + match=f"XC energy is disconnected from requested features: {disconnected_features}", + ): + model_chunking.evaluate_chunked_feature_gradients( + TestFunctional(), + dm=torch.eye(1, dtype=torch.float64), + model_features=model_features, + differentiable_features={Feature.DENSITY, Feature.GRID_WEIGHTS}, + ) def test_atom_grid_chunks_pack_equal_sizes_up_to_cap() -> None: diff --git a/skala/tests/test_xc_integrator.py b/skala/tests/test_xc_integrator.py index b021bba3..c1518432 100644 --- a/skala/tests/test_xc_integrator.py +++ b/skala/tests/test_xc_integrator.py @@ -2,7 +2,9 @@ import torch from skala.features import Feature from skala.pyscf import ao_evaluation as ao_evaluation_module +from skala.pyscf import feature_math from skala.pyscf import xc_integrator as xc_integrator_module +from skala.pyscf.backend import Grid from skala.pyscf.grids import SkalaGrids from skala.pyscf.model_chunking import ModelFeatureChunk from skala.pyscf.xc_integrator import XCIntegrator, XCResult @@ -92,9 +94,11 @@ def test_xc_integrator_returns_tensors_and_xc_only_response( def fake_evaluate_raw_features( dm: torch.Tensor, mol: gto.Mole, - grids: object, - feature_function: object, - **kwargs: object, + grids: Grid, + feature_function: feature_math.LinearFeature, + block_size: int | None = None, + max_memory: int = 2000, + gpu: bool = False, ) -> torch.Tensor: return dm.sum().reshape(1) From 828ffb9ff6852d7d0d82c51472705104ea645657 Mon Sep 17 00:00:00 2001 From: Jan Hermann Date: Fri, 4 Sep 2026 16:35:50 +0000 Subject: [PATCH 9/9] revert unintended lockfile re-solve Adding py-spy in 2bfe42f swept in a full environment re-solve. It changed 41 package versions (GCC 16.1->16.2, libcxx/llvm-openmp 22->23, CPython patch levels, libcudnn, ucx, rdma-core, huggingface_hub) and rebuilt 51 more against the new toolchain. None of that was intended by this PR, and it makes any CI failure ambiguous between the toolchain bump and the chunking changes. Regenerate the lockfile with a minimal `pixi add`. It resolves the same py-spy build (0.4.2-hbe0e3b8_1) against an unchanged pixi.toml, and shrinks the lockfile diff from +2781/-2787 to +20/-0. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com> --- pixi.lock | 5532 +++++++++++++++++++++++++++-------------------------- 1 file changed, 2779 insertions(+), 2753 deletions(-) diff --git a/pixi.lock b/pixi.lock index 6f7e3b5e..cb3664c9 100644 --- a/pixi.lock +++ b/pixi.lock @@ -45,45 +45,44 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-78.3-py310h44b86e0_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.46.1-default_hbd61a6d_102.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h81df57d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.2.0-ha9f2e26_4.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/libgomp-16.2.0-he0feb66_4.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/libgcc-16.1.0-ha9f2e26_2.conda + - 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