fluxfem 0.1.1a0__py3-none-any.whl

fluxfem/solver/newton.py

@@ -0,0 +1,400 @@
+from __future__ import annotations
+import time
+
+import numpy as np
+import jax
+import jax.numpy as jnp
+
+from ..core.assembly import (
+    assemble_residual_scatter,
+    assemble_jacobian_scatter,
+    make_element_residual_kernel,
+    make_element_jacobian_kernel,
+    make_sparsity_pattern,
+)
+from ..core.solver import spdirect_solve_cpu, spdirect_solve_gpu
+from .cg import cg_solve, cg_solve_jax
+from .result import SolverResult
+from .sparse import SparsityPattern, FluxSparseMatrix
+from .dirichlet import _normalize_dirichlet
+
+
+def newton_solve(
+    space,
+    res_form,
+    u0,
+    params,
+    *,
+    tol: float = 1e-8,
+    atol: float = 0.0,
+    maxiter: int = 20,
+    linear_solver: str = "spsolve",  # "spsolve", "spdirect_solve_gpu", "cg" (jax), "cg_jax", or "cg_custom"
+    linear_maxiter: int | None = None,
+    linear_tol: float | None = None,
+    linear_preconditioner=None,
+    dirichlet=None,
+    callback=None,
+    line_search: bool = False,
+    max_ls: int = 10,
+    ls_c: float = 1e-4,
+    external_vector=None,
+    jacobian_pattern=None,
+):
+    """
+    Gridap-style Newton–Raphson solver on free DOFs only.
+
+    - Unknown vector = free DOFs (Dirichlet eliminated).
+    - Residual/Jacobian are assembled on full DOFs; we slice to free DOFs.
+    - Convergence: ||R_free||_inf < max(atol, tol * ||R_free0||_inf).
+    - external_vector: optional global RHS (internal - external).
+    - CG path accepts an operator with matvec that acts on free DOFs via a wrapper.
+    - linear_preconditioner: forwarded to cg_solve/cg_solve_jax (None | "jacobi" | "block_jacobi" | callable).
+    - linear_tol: CG tolerance (defaults to 0.1 * tol if not provided).
+    - jacobian_pattern: optional SparsityPattern to reuse sparsity across load steps.
+    """
+
+    if dirichlet is not None:
+        dir_dofs, dir_vals = dirichlet
+        dir_dofs, dir_vals = _normalize_dirichlet(dir_dofs, dir_vals)
+        if dir_vals.ndim == 0:
+            dir_vals = np.full(dir_dofs.shape[0], float(dir_vals))
+        all_dofs = np.arange(space.n_dofs, dtype=int)
+        mask = np.ones(space.n_dofs, dtype=bool)
+        mask[dir_dofs] = False
+        free_dofs = all_dofs[mask]
+    else:
+        dir_dofs = dir_vals = None
+        free_dofs = np.arange(space.n_dofs, dtype=int)
+
+    free_dofs_j = jnp.asarray(free_dofs, dtype=jnp.int32)
+    # For block-Jacobi (3x3 per node) we keep node ids of free dofs.
+    node_ids = free_dofs // 3
+    node_ids_unique, node_ids_inv = np.unique(node_ids, return_inverse=True)
+    n_block = len(node_ids_unique)
+    dir_dofs_j = jnp.asarray(dir_dofs, dtype=jnp.int32) if dir_dofs is not None else None
+    dir_vals_j = jnp.asarray(dir_vals, dtype=jnp.asarray(u0).dtype) if dir_vals is not None else None
+
+    # Unknown is free DOFs only
+    u = jnp.asarray(u0)[free_dofs]
+
+    # Sparsity pattern does not depend on u; cache once
+    J_pattern = jacobian_pattern if jacobian_pattern is not None else make_sparsity_pattern(
+        space, with_idx=True
+    )
+
+    # Build free-DOF subpattern once to avoid scatter/gather in every matvec.
+    free_map = -np.ones(space.n_dofs, dtype=np.int32)
+    free_map[free_dofs] = np.arange(len(free_dofs), dtype=np.int32)
+    pat_rows = np.asarray(J_pattern.rows)
+    pat_cols = np.asarray(J_pattern.cols)
+    mask_free = (free_map[pat_rows] >= 0) & (free_map[pat_cols] >= 0)
+    free_data_idx = jnp.asarray(np.nonzero(mask_free)[0], dtype=jnp.int32)
+    rows_f = free_map[pat_rows[mask_free]]
+    cols_f = free_map[pat_cols[mask_free]]
+    diag_idx_f = np.nonzero(rows_f == cols_f)[0].astype(np.int32)
+    J_free_pattern = SparsityPattern(
+        rows=jnp.asarray(rows_f, dtype=jnp.int32),
+        cols=jnp.asarray(cols_f, dtype=jnp.int32),
+        n_dofs=int(len(free_dofs)),
+        idx=None,
+        diag_idx=jnp.asarray(diag_idx_f, dtype=jnp.int32),
+    )
+
+    def restrict_free_matrix(J: FluxSparseMatrix) -> FluxSparseMatrix:
+        data_f = jnp.asarray(J.data)[free_data_idx]
+        return FluxSparseMatrix(J_free_pattern, data_f)
+
+    def build_block_jacobi(J_free: FluxSparseMatrix):
+        """
+        Build 3x3 block-Jacobi inverse per free node.
+        Assumes DOF ordering per node is [ux, uy, uz].
+        """
+        if len(free_dofs) % 3 != 0:
+            raise ValueError("block_jacobi assumes 3 DOFs per node.")
+        rows = np.asarray(J_free.rows)
+        cols = np.asarray(J_free.cols)
+        data = np.asarray(J_free.data)
+        block_rows = node_ids_inv[rows]
+        block_cols = node_ids_inv[cols]
+        local_r = rows % 3
+        local_c = cols % 3
+        mask_blk = block_rows == block_cols
+        blk_rows = block_rows[mask_blk]
+        blk_lr = local_r[mask_blk]
+        blk_lc = local_c[mask_blk]
+        blk_data = data[mask_blk]
+        inv_blocks = np.zeros((n_block, 3, 3), dtype=blk_data.dtype)
+        inv_blocks[blk_rows, blk_lr, blk_lc] += blk_data
+        inv_blocks = jnp.asarray(inv_blocks)
+        # Add tiny damping to avoid singular blocks
+        inv_blocks = inv_blocks + 1e-12 * jnp.eye(3)[None, :, :]
+        inv_blocks = jnp.linalg.inv(inv_blocks)
+
+        def precon(r):
+            r_blocks = r.reshape((n_block, 3))
+            z_blocks = jnp.einsum("bij,bj->bi", inv_blocks, r_blocks)
+            return z_blocks.reshape((-1,))
+
+        return precon
+
+    def expand_full(u_free: jnp.ndarray) -> jnp.ndarray:
+        if dir_dofs is None:
+            return u_free
+        u_full = jnp.zeros((space.n_dofs,), dtype=u_free.dtype)
+        u_full = u_full.at[free_dofs_j].set(u_free)
+        u_full = u_full.at[dir_dofs_j].set(dir_vals_j)
+        return u_full
+
+    def eval_residual(u_free_vec):
+        """Residual on free DOFs only."""
+        u_full = expand_full(u_free_vec)
+        R_full = assemble_R(u_full)
+        if external_vector is not None:
+            R_full = R_full - external_vector
+        R_free = R_full[free_dofs_j]
+        res_inf = float(jnp.linalg.norm(R_free, ord=jnp.inf))
+        res_two = float(jnp.linalg.norm(R_free, ord=2))
+        return R_free, res_inf, res_two, u_full
+
+    # Pre-jitted element kernels to avoid recompiling inside Newton
+    res_kernel = make_element_residual_kernel(res_form, params)
+    jac_kernel = make_element_jacobian_kernel(res_form, params)
+
+    def assemble_R(u_full_vec):
+        return assemble_residual_scatter(space, res_form, u_full_vec, params, kernel=res_kernel)
+
+    eff_linear_tol = linear_tol if linear_tol is not None else max(0.1 * tol, 1e-12)
+
+    def assemble_J(u_full_vec):
+        return assemble_jacobian_scatter(
+            space,
+            res_form,
+            u_full_vec,
+            params,
+            kernel=jac_kernel,
+            sparse=True,
+            return_flux_matrix=True,
+            pattern=J_pattern,
+        )
+
+    # Initial residual/Jacobian
+    R_full_init = assemble_R(expand_full(u))
+    if external_vector is not None:
+        R_full_init = R_full_init - external_vector
+    finite_init = jnp.all(jnp.isfinite(R_full_init))
+    if not bool(jax.block_until_ready(finite_init)):
+        n_bad = int(jnp.size(R_full_init) - jnp.count_nonzero(jnp.isfinite(R_full_init)))
+        rows_dbg, data_dbg, n_dofs_dbg = assemble_residual_scatter(
+            space, res_form, expand_full(u), params, sparse=True
+        )
+        rows_np = np.asarray(rows_dbg)
+        data_np = np.asarray(data_dbg)
+        bad_data = np.count_nonzero(~np.isfinite(data_np))
+        row_min = int(rows_np.min()) if rows_np.size else -1
+        row_max = int(rows_np.max()) if rows_np.size else -1
+        raise RuntimeError(f"[newton] init residual has non-finite entries: {n_bad}")
+    R_free = R_full_init[free_dofs_j]
+    res0_inf = float(jnp.linalg.norm(R_free, ord=jnp.inf))
+    res0_two = float(jnp.linalg.norm(R_free, ord=2))
+    u_full = expand_full(u)
+    if res0_inf == 0.0:
+        return expand_full(u), SolverResult(
+            converged=True,
+            iters=0,
+            residual_norm=0.0,
+            residual0=0.0,
+            rel_residual=0.0,
+            tol=tol,
+            atol=atol,
+            stopping_criterion=max(atol, tol * 0.0),
+        )
+
+    if callback is not None:
+        callback({"iter": 0, "res_inf": res0_inf, "res_two": res0_two, "rel_residual": 1.0, "alpha": 1.0, "step_norm": np.nan})
+
+    J = assemble_J(u_full)
+    finite_j = jnp.all(jnp.isfinite(J.data))
+    if not bool(jax.block_until_ready(finite_j)):
+        n_bad = int(jnp.size(J.data) - jnp.count_nonzero(jnp.isfinite(J.data)))
+        raise RuntimeError(f"[newton] init Jacobian has non-finite entries: {n_bad}")
+    J_free = restrict_free_matrix(J)
+    for k in range(maxiter):
+        # --- Newton residual (iteration start) ---
+        t_iter0 = time.perf_counter()
+
+        # Always log this to show progress.
+        res_prev_inf = jnp.linalg.norm(R_free, ord=jnp.inf)
+        res_prev_two = jnp.linalg.norm(R_free, ord=2)
+        # JAX is async; synchronize to ensure logs are emitted.
+        res_prev_inf_f = float(jax.block_until_ready(res_prev_inf))
+        res_prev_two_f = float(jax.block_until_ready(res_prev_two))
+        if not (np.isfinite(res_prev_inf_f) and np.isfinite(res_prev_two_f)):
+            raise RuntimeError("[newton] residual became non-finite; aborting.")
+
+        crit = max(atol, tol * res0_inf)
+        print(
+            f"[newton] k={k:02d} START  |R|inf={res_prev_inf_f:.3e} |R|2={res_prev_two_f:.3e}  crit={crit:.3e}",
+            flush=True,
+        )
+
+        # --- Linear solve (J_free * du = -R_free) ---
+        rhs = jnp.asarray(-R_free, dtype=u.dtype)
+
+        # Separate preconditioner build time from linear solve time.
+        t_pre0 = time.perf_counter()
+        cg_precon = linear_preconditioner
+        linear_converged = True
+        linear_residual = None
+        lin_iters = None
+
+        if linear_solver in ("cg", "cg_jax", "cg_custom"):
+            # Preconditioner build
+            if linear_preconditioner == "jacobi":
+                print(f"[newton] k={k:02d}  PRECOND jacobi: diag...", flush=True)
+                diag = jnp.asarray(J_free.diag(), dtype=rhs.dtype)
+                diag = jax.block_until_ready(diag)  # If it's heavy, it blocks here.
+                inv_diag = jnp.where(diag != 0.0, 1.0 / diag, 0.0)
+
+                def cg_preconditioner_fn(r):
+                    return inv_diag * r
+
+                cg_precon = cg_preconditioner_fn
+
+            elif linear_preconditioner == "block_jacobi":
+                print(f"[newton] k={k:02d}  PRECOND block_jacobi: build...", flush=True)
+                cg_precon = build_block_jacobi(J_free)
+                # Sync point if build is heavy (apply once).
+                _ = jax.block_until_ready(cg_precon(rhs))
+
+            pre_dt = time.perf_counter() - t_pre0
+
+            # Linear solve
+            cg_solver = cg_solve_jax if linear_solver in ("cg", "cg_jax") else cg_solve
+            print(f"[linear] k={k:02d} {linear_solver}: solve...", flush=True)
+            t_lin0 = time.perf_counter()
+            du_free, lin_info = cg_solver(
+                J_free,
+                rhs,
+                tol=eff_linear_tol,
+                maxiter=linear_maxiter,
+                preconditioner=cg_precon,
+            )
+            du_free = jax.block_until_ready(du_free)
+            lin_dt = time.perf_counter() - t_lin0
+
+            linear_residual = lin_info.get("residual_norm")
+            linear_converged = bool(lin_info.get("converged", True))
+            lin_iters = lin_info.get("iters", None)
+
+        elif linear_solver in ("spsolve", "spdirect_solve_gpu"):
+            pre_dt = 0.0
+            print(f"[linear] k={k:02d} {linear_solver}: csr/slice...", flush=True)
+            t_lin0 = time.perf_counter()
+            J_csr = J.to_csr()
+            J_ff = J_csr[np.ix_(free_dofs, free_dofs)]
+            print(f"[linear] k={k:02d} {linear_solver}: solve...", flush=True)
+            if linear_solver == "spdirect_solve_gpu":
+                du_free = spdirect_solve_gpu(J_ff, rhs)
+            else:
+                du_free = spdirect_solve_cpu(J_ff, rhs)
+            du_free = jax.block_until_ready(du_free)
+            lin_dt = time.perf_counter() - t_lin0
+            lin_info = {"iters": 1, "converged": True}
+            linear_converged = True
+            lin_iters = 1
+
+        else:
+            raise ValueError(f"Unknown linear solver: {linear_solver}")
+
+        lr = float(linear_residual) if linear_residual is not None else float("nan")
+        print(
+            f"[linear] k={k:02d} done iters={lin_iters} conv={linear_converged} lin_res={lr:.3e} "
+            f"pre_dt={pre_dt:.3f}s lin_dt={lin_dt:.3f}s",
+            flush=True,
+        )
+
+        # --- Trial update & residual evaluation ---
+        # Start with alpha=1 and eval_residual (if heavy, assemble_R is heavy/compiled).
+        alpha = 1.0
+        u_trial_free = u + alpha * du_free
+
+        print(f"[newton] k={k:02d}  EVAL alpha={alpha:.3e} ...", flush=True)
+        t_eval0 = time.perf_counter()
+        R_free_trial, res_trial_inf, res_trial_two, u_full_trial = eval_residual(u_trial_free)
+        # eval_residual casts to float so it usually syncs, but keep this for safety.
+        _ = jax.block_until_ready(R_free_trial)
+        eval_dt = time.perf_counter() - t_eval0
+
+        # --- Backtracking line search ---
+        if line_search:
+            accepted = False
+            ls_used = 0
+            for ls_iter in range(max_ls):
+                ls_used = ls_iter + 1
+                # Armijo on 2-norm
+                if res_trial_two <= (1.0 - ls_c * alpha) * res_prev_two_f:
+                    accepted = True
+                    break
+                alpha *= 0.5
+                u_trial_free = u + alpha * du_free
+                t_eval0 = time.perf_counter()
+                R_free_trial, res_trial_inf, res_trial_two, u_full_trial = eval_residual(u_trial_free)
+                _ = jax.block_until_ready(R_free_trial)
+                eval_dt += time.perf_counter() - t_eval0  # Accumulate eval time.
+
+            print(
+                f"[newton] k={k:02d}  LS done  alpha={alpha:.3e} accepted={accepted} steps={ls_used}  |R|inf={res_trial_inf:.3e} |R|2={res_trial_two:.3e} eval_dt={eval_dt:.3f}s",
+                flush=True,
+            )
+        else:
+            print(
+                f"[newton] k={k:02d}  STEP alpha={alpha:.3e}  |R|inf={res_trial_inf:.3e} |R|2={res_trial_two:.3e} eval_dt={eval_dt:.3f}s",
+                flush=True,
+            )
+
+        # --- Commit update ---
+        u = u_trial_free
+        R_free = R_free_trial
+        u_full = u_full_trial
+
+        # Step norm (minimize host transfer: compute in jnp then sync to float).
+        step_norm = float(jax.block_until_ready(jnp.linalg.norm(alpha * du_free, ord=2)))
+
+        # callback
+        if callback is not None:
+            callback(
+                {
+                    "iter": k + 1,
+                    "res_inf": res_trial_inf,
+                    "res_two": res_trial_two,
+                    "rel_residual": res_trial_inf / res0_inf,
+                    "alpha": alpha,
+                    "step_norm": step_norm,
+                    "linear_iters": lin_info.get("iters"),
+                    "linear_converged": linear_converged,
+                    "linear_residual": lr,
+                    "nan_detected": bool(np.isnan(res_trial_inf)),
+                }
+            )
+
+        # --- Convergence check ---
+        if res_trial_inf < crit and linear_converged and not np.isnan(res_trial_inf):
+            it_dt = time.perf_counter() - t_iter0
+            print(f"[newton] k={k:02d}  CONVERGED  dt={it_dt:.3f}s", flush=True)
+            return u_full, SolverResult(
+                converged=True,
+                iters=k + 1,
+                residual_norm=res_trial_inf,
+                residual0=res0_inf,
+                rel_residual=res_trial_inf / res0_inf,
+                line_search_steps=(0 if not line_search else ls_used),
+                linear_iters=lin_info.get("iters"),
+                linear_converged=linear_converged,
+                linear_residual=lr,
+                tol=tol,
+                atol=atol,
+                stopping_criterion=crit,
+                step_norm=step_norm,
+                stop_reason="converged",
+                nan_detected=bool(np.isnan(res_trial_inf)),
+            )

fluxfem/solver/result.py

@@ -0,0 +1,62 @@
+from __future__ import annotations
+
+from dataclasses import dataclass
+from typing import Optional, Any, List
+
+
+@dataclass
+class SolverResult:
+    """Common solver result for linear/nonlinear solves."""
+
+    converged: bool
+    iters: int
+
+    residual_norm: Optional[float] = None
+    residual0: Optional[float] = None
+    rel_residual: Optional[float] = None
+
+    line_search_steps: int = 0
+
+    # linear-solver stats (for Newton inner solve or standalone linear solve)
+    linear_iters: Optional[int] = None
+    linear_converged: Optional[bool] = None
+    linear_residual: Optional[float] = None
+
+    tol: Optional[float] = None
+    atol: Optional[float] = None
+    stopping_criterion: Optional[float] = None
+    step_norm: Optional[float] = None
+
+    stop_reason: Optional[str] = None  # converged|maxiter|linfail|nan|exception|unknown
+    nan_detected: bool = False
+
+    def __str__(self) -> str:  # pragma: no cover - simple formatting
+        status = "converged" if self.converged else "not converged"
+        parts = [f"{status} in {self.iters} iters"]
+        if self.residual_norm is not None:
+            parts.append(f"||R||={self.residual_norm:.3e}")
+        if self.residual0 is not None:
+            parts.append(f"||R0||={self.residual0:.3e}")
+        if self.rel_residual is not None:
+            parts.append(f"rel={self.rel_residual:.3e}")
+        if self.tol is not None:
+            parts.append(f"tol={self.tol:.1e}")
+        if self.atol is not None and self.atol > 0:
+            parts.append(f"atol={self.atol:.1e}")
+        if self.stopping_criterion is not None:
+            parts.append(f"crit={self.stopping_criterion:.3e}")
+        if self.step_norm is not None:
+            parts.append(f"step2={self.step_norm:.3e}")
+        if self.line_search_steps:
+            parts.append(f"ls_steps={self.line_search_steps}")
+        if self.linear_iters is not None:
+            parts.append(f"lin_iters={self.linear_iters}")
+        if self.linear_converged is not None:
+            parts.append(f"lin_conv={self.linear_converged}")
+        if self.linear_residual is not None:
+            parts.append(f"lin_res={self.linear_residual:.3e}")
+        if self.stop_reason:
+            parts.append(f"reason={self.stop_reason}")
+        if self.nan_detected:
+            parts.append("nan_detected=True")
+        return ", ".join(parts)