"""Phase 15a: Γ-point periodic UHF SCF driver using the composed
Ewald-3D Coulomb dispatch.
Open-shell counterpart of :mod:`vibeqc.periodic_rhf_ewald`. Carries
two density matrices ``D_a``, ``D_b`` (one-particle, no factor 2)
with the standard UHF Fock construction
F_a = H_core + J(D_a + D_b, w) - K(D_a)
F_b = H_core + J(D_a + D_b, w) - K(D_b)
where the Hartree J uses the w-invariant Ewald split from
:func:`vibeqc.build_j_ewald_3d` (Phase 12e-c-4a) and the per-spin
exchange K comes from the full-range real-space builder
(:func:`vibeqc.build_jk_gamma_molecular_limit` at w = 0). DIIS runs
on the *block-diagonal* error vector ``[e_a, e_b]`` with one rolling
F history per spin -- same convention as the molecular UHF C++
driver.
Occupations from the molecule's ``multiplicity``:
n_a = (n_e + mult - 1) / 2
n_b = (n_e - mult + 1) / 2
Reports ``<S^2> = (n_a - n_b)(n_a - n_b + 2)/4
+ n_b - S_{ij in occ} |<phi_i^a | phi_j^b>|^2``
as the standard spin-contamination diagnostic (UHF tests rely on
matching this to the molecular UHF driver in the molecular limit).
Scope (this commit)
-------------------
- Γ-only (single k-point at the origin). Multi-k UHF lands in
Phase 15b on top of the multi-k Ewald RHF substrate.
- Closed-shell special case (multiplicity = 1) reproduces the RHF
SCF result to ~µHa -- sanity check against
:func:`run_rhf_periodic_gamma_ewald3d`.
- DIIS supported (default on); per-spin damping in the no-DIIS
fallback.
"""
from __future__ import annotations
from .guess import _real_gamma_seed
from .guess import periodic_result_selection
import math
import hashlib
import json
import os
from dataclasses import dataclass, field
from typing import List, Optional, Sequence, Tuple, Union
import numpy as np
from .periodic.exchange_convention import MOLECULAR_LIMIT
from ._vibeqc_core import (
apply_level_shift,
BasisSet,
bloch_sum,
build_jk_gamma_molecular_limit,
compute_kinetic_lattice,
compute_nuclear_lattice,
compute_overlap_lattice,
CoulombMethod,
InitialGuess,
LatticeSumOptions,
level_shift_at_iter,
LevelShiftDensity,
nuclear_repulsion_per_cell,
PeriodicRHFOptions,
PeriodicSystem,
SCFIteration,
SpinlockMode,
)
from .ewald_composed import make_ewald_3d_gamma_j_builder
from .ewald_j import auto_grid
from .guess import initial_densities_open_shell
from .madelung import (
madelung_energy_correction_for_lat as _madelung_energy_correction_for_lat,
)
from .mom import reorder_occupied_by_max_overlap as _mom_reorder
from .periodic_rhf_ewald import _canonical_orthogonalizer, _refuse_if_dense_ionic
from .periodic_scf_accelerators import DynamicDamping, PeriodicSCFAccelerator
from .progress import ProgressLogger, resolve_progress
from .scf_divergence import check_scf_divergence
from .solvers._scf import FockDiagonalizer
from .solvers.operators import OperatorFrame, _snapshot
from .fock_state import EnergyComponents, FockBuild, SourceProvenance
from .periodic_fock_source import _gamma_source_details
__all__ = [
"PeriodicUHFEwaldResult",
"run_uhf_periodic_gamma_ewald3d",
]
[docs]
@dataclass
class PeriodicUHFEwaldResult:
"""Result of :func:`run_uhf_periodic_gamma_ewald3d`.
Mirrors the molecular ``UHFResult`` shape with a separate a/b
block, plus Ewald bookkeeping (``omega``, ``grid_shape``).
All matrices are at Γ (no Bloch sums).
"""
energy: float
e_electronic: float
e_nuclear: float
n_iter: int
converged: bool
s_squared: float
s_squared_ideal: float
# a spin
mo_energies_alpha: np.ndarray
mo_coeffs_alpha: np.ndarray
density_alpha: np.ndarray
fock_alpha: np.ndarray
# b spin
mo_energies_beta: np.ndarray
mo_coeffs_beta: np.ndarray
density_beta: np.ndarray
fock_beta: np.ndarray
overlap: np.ndarray
scf_trace: List[SCFIteration] = field(default_factory=list)
omega: float = 0.0
grid_shape: Tuple[int, int, int] = (0, 0, 0)
occupations_alpha: np.ndarray = field(
default_factory=lambda: np.empty(0, dtype=float)
)
occupations_beta: np.ndarray = field(
default_factory=lambda: np.empty(0, dtype=float)
)
restart_basis: object = None
restart_lattice: object = None
guess_selection: object = None
restart_kpoints: object = None
restart_weights: object = None
# Every Gamma-only Ewald/GDF driver builds exchange with the
# molecular-limit kernel (home-cell density, image blocks zeroed); the
# runner's manifest records this instead of the exxdiv knob (GitLab #23).
exchange_q0: str = MOLECULAR_LIMIT
fock_build: FockBuild | None = None
next_density_alpha: np.ndarray | None = None
next_density_beta: np.ndarray | None = None
density_fixed_point_residual: float | None = None
evaluated_build_history: list[dict] = field(default_factory=list)
@property
def run_fields(self):
if self.fock_build is None:
return {}
return dict(self.fock_build.output_fields(),
orbital_state_relation="density-defining-physical-rayleigh-quotients",
scf_stop_reason="converged" if self.converged else "iteration_limit",
density_fixed_point_residual=self.density_fixed_point_residual,
evaluated_build_history=[dict(row) for row in self.evaluated_build_history])
class _GammaUHFBuilder:
"""Synchronous method construction; completed states retain no builder.
One J[Dalpha+Dbeta] and two existing K[2 Dspin]/2 source calls per build.
Source drift is refused rather than reusing an invalid integral cache.
Concurrent mutation of provider objects during a call is unsupported.
"""
def __init__(self, basis, system, lattice_options, kinetic, nuclear, frame,
e_nuclear, j_build, source_details, *, method="UHF"):
if method not in {"UHF", "ROHF"}:
raise ValueError("Gamma spin HF builder requires UHF or ROHF")
self.method = method
self.basis, self.system, self.lattice_options = basis, system, lattice_options
self.kinetic, self.nuclear = _snapshot(kinetic), _snapshot(nuclear)
self.hcore = _snapshot(.5 * ((kinetic + nuclear) + (kinetic + nuclear).T))
self.frame, self.e_nuclear, self.j_build = frame, e_nuclear, j_build
self.source_details = source_details
self.source = SourceProvenance.capture("libint2+periodic-ewald-j", **source_details())
self.generation = 0
def __call__(self, density_alpha, density_beta):
if SourceProvenance.capture(self.source.provider, **self.source_details()) != self.source:
raise ValueError("Gamma spin HF numerical source changed; rebuild its provider and metric frame")
da, db = _snapshot(density_alpha), _snapshot(density_beta)
if np.iscomplexobj(da) or np.iscomplexobj(db):
raise NotImplementedError("Gamma Ewald UHF requires real spin densities")
dt = da + db
j = self.j_build(dt)
ka, kb = (0.5 * np.asarray(build_jk_gamma_molecular_limit(
self.basis, self.system, self.lattice_options, 2.0 * d, 0.0).K)
for d in (da, db))
fa, fb = (self.hcore + j - k for k in (ka, kb))
fa, fb = .5 * (fa + fa.T), .5 * (fb + fb.T)
# Retain the method's HF half trace, including its summation order.
electronic = (0.5 * float(np.einsum("ij,ij->", dt, self.hcore))
+ 0.5 * float(np.einsum("ij,ij->", da, fa))
+ 0.5 * float(np.einsum("ij,ij->", db, fb)))
components = (
("kinetic", float(np.einsum("ij,ij->", dt, self.kinetic))),
("nuclear_attraction", float(np.einsum("ij,ij->", dt, self.nuclear))),
("coulomb", 0.5 * float(np.einsum("ij,ij->", dt, j))),
("exchange", -0.5 * float(np.einsum("ij,ij->", da, ka))
- 0.5 * float(np.einsum("ij,ij->", db, kb))),
)
correction = _madelung_energy_correction_for_lat(
dt, self.frame.overlap, self.system, self.lattice_options)
state = FockBuild.from_dense(
method=self.method, generation=self.generation, source=self.source,
energy=EnergyComponents(electronic=electronic, nuclear=self.e_nuclear,
components=components, corrections=(("madelung", correction),)),
densities=(da, db), focks=(fa, fb), frames=(self.frame, self.frame),
spins=("alpha", "beta"), kpoints=((0., 0., 0.),) * 2, weights=(1., 1.),
)
self.generation += 1
return state
def _integer_spin_occupations(
orbital_energies: np.ndarray,
n_occupied: int,
) -> np.ndarray:
"""Return the fixed spin occupations matching an orbital array."""
occupations = np.zeros(np.asarray(orbital_energies).size, dtype=float)
occupations[:n_occupied] = 1.0
return occupations
def _spin_squared(
n_alpha: int,
n_beta: int,
C_alpha: np.ndarray,
C_beta: np.ndarray,
S: np.ndarray,
) -> float:
"""<S^2> for a UHF wavefunction.
``S^2_UHF = (n_a - n_b)(n_a - n_b + 2)/4 + n_b
- S_{i in occ_a, j in occ_b} |<phi_i^a | phi_j^b>|^2``
Matches the molecular C++ driver's convention. The exact
eigenvalue for a pure spin state with multiplicity ``mult`` is
``S(S+1)`` where ``S = (mult - 1)/2``.
"""
diff = n_alpha - n_beta
s2 = 0.25 * diff * (diff + 2) + n_beta
if n_alpha == 0 or n_beta == 0:
return float(s2)
Ca_occ = C_alpha[:, :n_alpha]
Cb_occ = C_beta[:, :n_beta]
overlap_ab = Ca_occ.T @ S @ Cb_occ
s2 -= float(np.sum(np.abs(overlap_ab) ** 2))
return float(s2)
[docs]
def run_uhf_periodic_gamma_ewald3d(
system: PeriodicSystem,
basis: BasisSet,
options: Optional[PeriodicRHFOptions] = None,
*,
omega: float = 0.0,
grid_shape: Optional[Union[Tuple[int, int, int], int]] = None,
origin: Optional[Sequence[float]] = None,
spacing_bohr: float = 0.3,
linear_dep_threshold: float = 1e-7,
canonical_orth_normalize_diag_first: bool = True,
auto_optimize_truncation: bool = True,
allow_dense_ionic: bool = False,
progress: Union[bool, ProgressLogger, None] = None,
verbose: Optional[int] = None,
) -> PeriodicUHFEwaldResult:
"""Γ-point open-shell UHF SCF with the EWALD_3D Coulomb dispatch.
Same interface as :func:`run_rhf_periodic_gamma_ewald3d` but
with a/b occupations driven by the molecule's ``multiplicity``.
Reuses the RHF driver's ``_canonical_orthogonalizer`` and the
shared :class:`PeriodicSCFAccelerator` from
``periodic_scf_accelerators``; the Ewald J / real-space K builds
are identical to the closed-shell path.
Per-spin Fock solves use independent shared-solver histories and leave
the caller's Davidson controls unchanged. Ordinary SCF may request only
occupied roots; PATTERN_HOLD and quadratic updates require the complete
retained spectrum. The HCORE seed follows the same dense/Davidson choice
in a separate one-electron solve, without seeding either spin history.
Parameters
----------
system, basis, options
See :func:`run_rhf_periodic_gamma_ewald3d`. ``options`` is a
:class:`PeriodicRHFOptions` (UHF-specific options haven't
diverged from RHF in vibe-qc's Python drivers -- same DIIS,
damping, level shift, etc.).
omega, grid_shape, origin, spacing_bohr, linear_dep_threshold
Ewald + numeric controls. See the RHF driver.
"""
opts = options if options is not None else PeriodicRHFOptions()
from .guess import select_periodic_driver_guess
selection = select_periodic_driver_guess(
system, opts, route="ewald", method="UHF", driver="periodic_uhf_ewald",
)
max_iter = int(opts.max_iter)
if max_iter < 1:
raise ValueError(
"run_uhf_periodic_gamma_ewald3d: max_iter must be >= 1; "
f"got {max_iter}"
)
# SPINLOCK SPIN_SCHEDULE: two-phase (lock spin for spinlock_iterations
# cycles, then release to the target multiplicity from that density).
# Delegated before any SCF setup; the two sub-runs re-enter this driver
# with spinlock_mode = OFF, so there is no further recursion.
if (
getattr(opts, "spinlock_mode", SpinlockMode.OFF) == SpinlockMode.SPIN_SCHEDULE
and int(getattr(opts, "spinlock_iterations", 0)) > 0
):
from .spinlock_periodic import run_spin_schedule
return run_spin_schedule(
lambda sysx, o: run_uhf_periodic_gamma_ewald3d(
sysx,
basis,
o,
omega=omega,
grid_shape=grid_shape,
origin=origin,
spacing_bohr=spacing_bohr,
linear_dep_threshold=linear_dep_threshold,
canonical_orth_normalize_diag_first=canonical_orth_normalize_diag_first,
auto_optimize_truncation=auto_optimize_truncation,
allow_dense_ionic=allow_dense_ionic,
progress=progress,
verbose=verbose,
),
system,
opts,
)
lat_opts: LatticeSumOptions = opts.lattice_opts
plog = resolve_progress(progress, verbose=verbose)
# ---- Force EWALD_3D gauge (gauge consistency; historical design record F4 2026-06-01) ----
# This driver hard-codes the Hartree J to the Ewald-3D builder, so V_ne
# (compute_nuclear_lattice_dispatch) and e_nuc (nuclear_repulsion_per_cell)
# MUST share that gauge. Without the force, a default options object
# (coulomb_method=DIRECT_TRUNCATED) makes nuclear_repulsion_per_cell return
# the molecular 1/d sum and madelung_energy_correction_for_lat the bare-gauge
# +a_M.Q_e^2/2L term; those only partially cancel (~0.74 mHa on H2/30-bohr),
# so the SCF converged to a non-physical energy with no warning (CLAUDE.md
# Sec.7). The closed-shell Γ / multi-k RHF/RKS siblings already force this
# (audit F1); extending it here aligns e_nuclear with
# run_rhf_periodic_gamma_ewald3d and zeroes the now-redundant Madelung term
# (madelung_energy_correction_for_lat returns 0.0 for EWALD_3D).
# EWALD_3D V_ne (compute_nuclear_lattice_dispatch) is implemented only for
# dim == 3 -- the 1D/2D Ewald variants raise (periodic_v_ne.py). So gate the
# force on dim == 3; low-dim cells keep their DIRECT_TRUNCATED gauge (the
# historical behaviour for these drivers on 1D/2D chains).
if system.dim == 3 and lat_opts.coulomb_method != CoulombMethod.EWALD_3D:
plog.info(
"coulomb_method forced to EWALD_3D for gauge consistency "
f"(was {lat_opts.coulomb_method!r}); this driver's Hartree J "
"is Ewald-3D and V_ne / e_nuc must match"
)
lat_opts.coulomb_method = CoulombMethod.EWALD_3D
# Fail closed if periodic images of the basis overlap enough to make the
# molecular-limit energy wrong (CLAUDE.md Sec.7); GDF/BIPOLE/GPW are correct
# there. ``allow_dense_ionic=True`` bypasses for mechanics testing only.
_refuse_if_dense_ionic(system, basis, lat_opts, allow_dense_ionic)
# w must match the nuclear Ewald a (auto-selected from
# nuclear_cutoff_bohr in the C++ ewald engine) so the jellium
# background terms cancel exactly. Mirrors the override block in
# run_rhf_periodic_gamma_ewald3d (commit 49f8ae91). The driver
# kwarg ``omega`` is retained for signature parity but overridden
# here; users override via ``opts.ewald_omega`` when needed.
_ewald_tol = getattr(opts, "ewald_tolerance", 1e-12)
_cutoff = getattr(opts, "ewald_cutoff_bohr", lat_opts.nuclear_cutoff_bohr)
if omega <= 0.0:
_user_omega = getattr(opts, "ewald_omega", None)
if _user_omega is not None and float(_user_omega) > 0.0:
omega = float(_user_omega)
else:
from .pbc_bipole_common import default_ewald_alpha
V_cell = float(abs(np.linalg.det(np.asarray(system.lattice, dtype=float))))
# GitLab #651: CRYSTAL's 2.8/V^(1/3), bounded below so that
# erfc(omega r)/r has decayed to opts.ewald_tolerance at this
# route's fixed real-space image cutoff (lat_opts.cutoff_bohr).
omega = default_ewald_alpha(
V_cell,
real_cutoff_bohr=float(lat_opts.cutoff_bohr),
tolerance=float(getattr(opts, "ewald_tolerance", 1e-12)),
)
lat = np.asarray(system.lattice, dtype=float)
if grid_shape is None:
grid_shape_t = auto_grid(lat, spacing_bohr)
elif isinstance(grid_shape, int):
grid_shape_t = (grid_shape, grid_shape, grid_shape)
else:
grid_shape_t = tuple(int(x) for x in grid_shape)
plog.info(
f"UHF Gamma EWALD_3D / omega = {float(omega):.3f}, "
f"FFT grid {grid_shape_t[0]}x{grid_shape_t[1]}x{grid_shape_t[2]}"
)
plog.info(f"basis: {basis.name} ({basis.nbasis} BFs / {basis.nshells} shells)")
# Active-settings dump.
from .options_dump import dump_active_settings
dump_active_settings(
plog,
[
("PeriodicRHFOptions", opts),
("LatticeSumOptions", lat_opts),
(
"Driver kwargs",
{
"omega": float(omega),
"grid_shape": grid_shape_t,
"origin": origin,
"spacing_bohr": float(spacing_bohr),
"linear_dep_threshold": float(linear_dep_threshold),
"canonical_orth_normalize_diag_first": canonical_orth_normalize_diag_first,
"auto_optimize_truncation": auto_optimize_truncation,
},
),
],
)
if plog.level >= 5:
from .scf_log import format_basis_summary
plog.write_raw(format_basis_summary(basis))
# ---- Open-shell occupations ------------------------------------------
n_elec = int(system.n_electrons())
mult = int(system.multiplicity)
if mult < 1:
raise ValueError(
f"run_uhf_periodic_gamma_ewald3d: multiplicity must be >= 1, got {mult}"
)
if (n_elec + mult - 1) % 2 != 0 or (n_elec - mult + 1) % 2 != 0:
raise ValueError(
f"run_uhf_periodic_gamma_ewald3d: (n_electrons={n_elec}, "
f"multiplicity={mult}) cannot be split into integer "
f"a/b occupations."
)
n_alpha = (n_elec + mult - 1) // 2
n_beta = (n_elec - mult + 1) // 2
if n_alpha < 0 or n_beta < 0:
raise ValueError(
f"run_uhf_periodic_gamma_ewald3d: invalid occupations "
f"n_a={n_alpha}, n_b={n_beta} for n_e={n_elec}, "
f"mult={mult}"
)
plog.info(
f"UHF Gamma occupations: n_alpha = {n_alpha}, "
f"n_beta = {n_beta} (multiplicity = {mult})"
)
# ---- Auto-optimise lattice truncation (default ON) -------------------
if auto_optimize_truncation and lat_opts.coulomb_method == CoulombMethod.EWALD_3D:
from .eigs_preflight import (
format_truncation_optimization_report,
optimize_truncation,
)
opt_rep = optimize_truncation(system, basis, lattice_opts=lat_opts)
if (
opt_rep.n_evaluations > 1
or opt_rep.optimized_lattice_opts.cutoff_bohr != lat_opts.cutoff_bohr
):
plog.write_raw(format_truncation_optimization_report(opt_rep))
if not opt_rep.converged:
plog.warn(
"auto_optimize_truncation did not converge; SCF will run "
"with the last evaluated settings."
)
lat_opts = opt_rep.optimized_lattice_opts
# ---- One-electron integrals at Γ -------------------------------------
with plog.stage(
"integrals_lattice", detail=f"S/T/V at cutoff {lat_opts.cutoff_bohr:.2f} bohr"
):
S_lat = compute_overlap_lattice(basis, system, lat_opts)
T_lat = compute_kinetic_lattice(basis, system, lat_opts)
from .periodic_v_ne import compute_nuclear_lattice_dispatch
V_lat = compute_nuclear_lattice_dispatch(basis, system, lat_opts)
k_gamma = np.zeros(3)
S = np.real(bloch_sum(S_lat, k_gamma))
T = np.real(bloch_sum(T_lat, k_gamma))
V = np.real(bloch_sum(V_lat, k_gamma))
Hcore = T + V
S = 0.5 * (S + S.T)
Hcore = 0.5 * (Hcore + Hcore.T)
# Linear-dependence preflight on S(Γ); see periodic_rhf_ewald.py
# for the rationale.
from .linear_dependence import scf_preflight_overlap_check
scf_preflight_overlap_check(
S,
plog=plog,
label="S(Γ)",
basis=basis,
)
# Canonical-orth on shared S (a and b share the basis orthogonaliser).
X, n_kept = _canonical_orthogonalizer(
S,
linear_dep_threshold,
normalize_diag_first=canonical_orth_normalize_diag_first,
)
if max(n_alpha, n_beta) > n_kept:
raise RuntimeError(
f"run_uhf_periodic_gamma_ewald3d: canonical orthogonalisation "
f"kept {n_kept} directions; need >= {max(n_alpha, n_beta)} "
f"(n_a={n_alpha}, n_b={n_beta})."
)
# State following and orbital rotations need every retained candidate,
# while ordinary Aufbau SCF needs only the occupied space for each spin.
needs_full_space = (
(getattr(opts, "spinlock_mode", SpinlockMode.OFF) == SpinlockMode.PATTERN_HOLD
and int(getattr(opts, "spinlock_iterations", 0)) > 0)
or int(getattr(opts, "quadratic_fallback_iter", 0)) > 0
)
def source_details():
return _gamma_source_details(
basis, system, lat_opts, omega=omega, grid_shape=grid_shape_t,
origin=origin, spacing_bohr=spacing_bohr)
source_basis = source_details()
frame = OperatorFrame(
n=basis.nbasis, basis_id=hashlib.sha256(json.dumps(
source_basis["shells"], sort_keys=True).encode()).hexdigest(),
ordering=source_basis["ordering"], image_gauge="gamma-bloch-at-declared-shell-origins",
overlap=S, X=X)
X, S = frame.X, frame.overlap
diagonalize_alpha = FockDiagonalizer(
X, S, opts, spin="alpha", n_required=n_kept if needs_full_space else n_alpha,
real_only=True, frame=frame,
)
diagonalize_beta = FockDiagonalizer(
X, S, opts, spin="beta", n_required=n_kept if needs_full_space else n_beta,
real_only=True, frame=frame,
)
e_nuc = float(nuclear_repulsion_per_cell(system, lat_opts))
# Cache the iteration-invariant analytic-FT Hartree-J machinery once
# (Bloch AO-pair FT, dense G-mesh, 4pi/G^2 kernel) so the PATOM
# in-field step and the SCF loop reuse the same Ewald-J route.
j_build = make_ewald_3d_gamma_j_builder(
basis,
system,
omega=float(omega),
lattice_opts=lat_opts,
grid_shape=grid_shape_t,
origin=origin,
spacing_bohr=spacing_bohr,
)
build_fock = _GammaUHFBuilder(
basis, system, lat_opts, T, V, frame, e_nuc, j_build, source_details)
T, V, Hcore = build_fock.kinetic, build_fock.nuclear, build_fock.hcore
# ---- Initial guess via the unified engine.
# Bug fix (v0.9.x): this Γ-only UHF path previously ignored
# ``opts.initial_guess`` entirely and always used HCore. The
# engine call respects the request; HCore reproduces the prior
# behaviour bit-identically.
guess = selection.effective
seed_guess = InitialGuess.SAD if guess == InitialGuess.PATOM else guess
# Always seed the per-spin MO frame from Hcore -- used by the
# quadratic-step tracking even when SAD provides the start density.
# Preserve the configured seed solver, with a one-electron identity and
# no shared warm state between the seed and density-dependent Focks.
C_seed, eps_seed = FockDiagonalizer(
X, S, opts, kind="one_electron", spin="restricted",
n_required=n_kept if needs_full_space else max(n_alpha, n_beta),
real_only=True,
)(Hcore)
C_alpha, eps_alpha = C_seed.copy(), eps_seed.copy()
C_beta, eps_beta = C_seed.copy(), eps_seed.copy()
del C_seed, eps_seed
split = initial_densities_open_shell(
system.unit_cell_molecule(),
basis,
n_alpha,
n_beta,
seed_guess,
is_periodic=True,
periodic_system=system,
lattice_opts=lat_opts,
# ATOMSPIN: per-atom +1/-1/0 seed -> broken-symmetry g=0 density
# (Bloch-sums to a broken-symmetry D(k)). Empty/None = symmetric.
atomic_spins=getattr(opts, "atomic_spins", None) or None,
# READ restart (Γ-only): prior per-spin g=0 cell densities.
read_density_alpha=getattr(opts, "read_density_alpha", None),
read_density_beta=getattr(opts, "read_density_beta", None),
read_path=getattr(opts, "read_path", ""),
overlap=S.copy(),
)
if split is not None:
D_alpha, D_beta = (
_real_gamma_seed(split[0], "run_uhf_periodic_gamma_ewald3d"),
_real_gamma_seed(split[1], "run_uhf_periodic_gamma_ewald3d"),
)
else:
# HCore fallback: per-spin densities from the leading
# occupied columns of the Hcore-diagonalised MO frame.
D_alpha = (
C_alpha[:, :n_alpha] @ C_alpha[:, :n_alpha].T
if n_alpha > 0
else np.zeros_like(Hcore)
)
D_beta = (
C_beta[:, :n_beta] @ C_beta[:, :n_beta].T
if n_beta > 0
else np.zeros_like(Hcore)
)
D_alpha = 0.5 * (D_alpha + D_alpha.T)
D_beta = 0.5 * (D_beta + D_beta.T)
if guess == InitialGuess.PATOM:
plog.info("initial guess: PATOM (SAD + one periodic in-field step)")
seed_build = build_fock(D_alpha, D_beta)
C_alpha, eps_alpha = diagonalize_alpha(seed_build.channels[0].operator)
C_beta, eps_beta = diagonalize_beta(seed_build.channels[1].operator)
del seed_build
D_alpha = (
C_alpha[:, :n_alpha] @ C_alpha[:, :n_alpha].T
if n_alpha > 0
else np.zeros_like(Hcore)
)
D_beta = (
C_beta[:, :n_beta] @ C_beta[:, :n_beta].T
if n_beta > 0
else np.zeros_like(Hcore)
)
D_alpha = 0.5 * (D_alpha + D_alpha.T)
D_beta = 0.5 * (D_beta + D_beta.T)
D_alpha_prev = D_alpha.copy()
D_beta_prev = D_beta.copy()
damping = float(opts.damping)
if not (0.0 <= damping < 1.0):
raise ValueError(
f"run_uhf_periodic_gamma_ewald3d: damping must be in [0, 1); got {damping}"
)
damper: Optional[DynamicDamping] = None
if bool(getattr(opts, "dynamic_damping", False)):
damper = DynamicDamping(
initial_alpha=damping,
alpha_min=float(getattr(opts, "dynamic_damping_min", 0.0)),
alpha_max=float(getattr(opts, "dynamic_damping_max", 0.95)),
)
use_diis = bool(opts.use_diis)
diis_start_iter = int(opts.diis_start_iter)
accel: Optional[PeriodicSCFAccelerator] = (
PeriodicSCFAccelerator(opts) if use_diis else None
)
level_shift = float(getattr(opts, "level_shift", 0.0))
# Explicit per-iteration schedule (unified with the molecular
# drivers). Empty ⇒ the constant `level_shift` above; non-empty ⇒
# resolved per iteration by the shared C++ helper, applied per-spin.
_ls_schedule = list(getattr(opts, "level_shift_schedule", None) or [])
_ls_max_iter = int(opts.max_iter)
# SPINLOCK PATTERN_HOLD: hold the seeded broken-symmetry occupied set by
# maximum overlap (MOM) with the previous cycle for the first
# ``spinlock_iterations`` cycles, then release -- protecting an ATOMSPIN
# seed from collapsing to the symmetric solution. Mirrors the molecular
# UHF path (cpp/src/uhf.cpp) and the periodic multi-k UKS driver.
spinlock_mode = getattr(opts, "spinlock_mode", SpinlockMode.OFF)
spinlock_iterations = int(getattr(opts, "spinlock_iterations", 0))
_pattern_hold = (
spinlock_mode == SpinlockMode.PATTERN_HOLD and spinlock_iterations > 0
)
# Phase C1c -- quadratic SCF fallback (per-spin Newton step).
quadratic_fallback_iter = int(getattr(opts, "quadratic_fallback_iter", 0))
quadratic_fallback_shift = float(getattr(opts, "quadratic_fallback_shift", 0.1))
quadratic_fallback_max_step = float(
getattr(opts, "quadratic_fallback_max_step", 0.1)
)
# Track per-spin MO basis between iterations for the C1c step.
C_alpha_prev_mo = C_alpha
eps_alpha_prev_mo = eps_alpha
C_beta_prev_mo = C_beta
eps_beta_prev_mo = eps_beta
# ---- SCF loop --------------------------------------------------------
scf_trace: List[SCFIteration] = []
result = PeriodicUHFEwaldResult(
restart_kpoints=np.zeros((1, 3)), restart_weights=np.ones(1),
guess_selection=periodic_result_selection(system, opts.initial_guess, restarted=False),
restart_basis=basis, restart_lattice=np.asarray(system.lattice).copy(),
energy=0.0,
e_electronic=0.0,
e_nuclear=e_nuc,
n_iter=0,
converged=False,
s_squared=0.0,
s_squared_ideal=0.25 * (mult - 1) * (mult + 1),
mo_energies_alpha=np.empty(0),
mo_coeffs_alpha=np.empty((0, 0)),
density_alpha=D_alpha.copy(),
fock_alpha=np.empty((0, 0)),
mo_energies_beta=np.empty(0),
mo_coeffs_beta=np.empty((0, 0)),
density_beta=D_beta.copy(),
fock_beta=np.empty((0, 0)),
overlap=S,
scf_trace=scf_trace,
omega=float(omega),
grid_shape=grid_shape_t,
)
E_prev = 0.0
plog.banner("SCF (UHF Gamma, EWALD_3D)")
plog.info(" iter energy (Ha) dE ||[F,DS]|| DIIS")
for iter_idx in range(1, max_iter + 1):
if damper is not None:
damping = damper.alpha
# SPINLOCK PATTERN_HOLD: the accelerator is suspended (no history
# recorded, no extrapolation, damping stays live) while the hold is
# active. Fock extrapolation across held-window iterates steers the
# SCF toward the symmetric attractor by continuous orbital rotation
# -- a collapse the occupation-selecting MOM hold cannot see -- and
# poisons the post-release history with out-of-basin iterates. The
# history starts fresh at release.
hold_active = _pattern_hold and iter_idx <= spinlock_iterations
diis_active = (
use_diis and iter_idx >= diis_start_iter and not hold_active
)
# Density damping per spin; skip when DIIS active.
if iter_idx == 1 or damping == 0.0 or diis_active:
D_alpha_used = D_alpha
D_beta_used = D_beta
else:
D_alpha_used = damping * D_alpha_prev + (1.0 - damping) * D_alpha
D_beta_used = damping * D_beta_prev + (1.0 - damping) * D_beta
physical = build_fock(D_alpha_used, D_beta_used)
alpha, beta = physical.channels
F_alpha, F_beta = alpha.operator.matrix, beta.operator.matrix
D_alpha_used, D_beta_used = alpha.density, beta.density
E_elec, E_total = physical.energy.electronic, physical.energy.total
# Orbital-gradient norms per spin.
FDS_alpha = F_alpha @ D_alpha_used @ S
FDS_beta = F_beta @ D_beta_used @ S
grad_alpha = FDS_alpha - FDS_alpha.T
grad_beta = FDS_beta - FDS_beta.T
grad_norm = float(
np.sqrt(np.linalg.norm(grad_alpha) ** 2 + np.linalg.norm(grad_beta) ** 2)
)
dE = E_total - E_prev
# Divergence detection (v0.6.2).
check_scf_divergence(
"run_uhf_periodic_gamma_ewald3d",
iter_idx,
E_total,
grad_norm,
dE,
)
diis_sub = accel.subspace_size if accel is not None else 0
scf_trace.append(
SCFIteration(
iter=iter_idx,
energy=float(E_total),
delta_e=float(dE if iter_idx > 1 else 0.0),
grad_norm=float(grad_norm),
diis_subspace=diis_sub,
)
)
result.evaluated_build_history.append(dict(
iteration=iter_idx, generation=physical.generation,
build_id=physical.identity, density_id=physical.density_id))
plog.iteration(
iter_idx,
energy=float(E_total),
dE=float(dE if iter_idx > 1 else 0.0),
grad=float(grad_norm),
diis=diis_sub,
)
# Per-iter energy decomposition for cross-code parity comparison.
components = dict(physical.energy.components)
E_madelung_fix = dict(physical.energy.corrections)["madelung"]
plog.energy_decomposition(
iter_idx,
E_kin=components["kinetic"],
E_ne=components["nuclear_attraction"],
E_J=components["coulomb"],
E_K=components["exchange"],
E_nuc=float(e_nuc),
E_madelung=float(E_madelung_fix),
)
converged = (
iter_idx > 1
and abs(dE) < float(opts.conv_tol_energy)
and grad_norm < float(opts.conv_tol_grad)
)
# Phase C1c gate -- per-spin Newton step replaces both DIIS and
# diagonalisation when the fallback is active.
in_quadratic_phase = (
quadratic_fallback_iter > 0 and iter_idx > quadratic_fallback_iter
)
if in_quadratic_phase:
from .quadratic_scf import quadratic_step
C_alpha_new, eps_alpha_new = quadratic_step(
F_alpha,
C_alpha_prev_mo,
eps_alpha_prev_mo,
n_alpha,
shift=quadratic_fallback_shift,
max_step=quadratic_fallback_max_step,
)
C_beta_new, eps_beta_new = quadratic_step(
F_beta,
C_beta_prev_mo,
eps_beta_prev_mo,
n_beta,
shift=quadratic_fallback_shift,
max_step=quadratic_fallback_max_step,
)
else:
# SCF-accelerator extrapolation. Every accelerator (DIIS
# included) runs a single spin-coupled history -- one
# coefficient set extrapolates both Focks; see the
# _AcceleratorState note in periodic_scf_accelerators.py.
# Skipped entirely (not even recorded) while the PATTERN_HOLD
# window is active; see the hold_active note at the loop head.
if accel is not None and not hold_active:
F_alpha_ex, F_beta_ex = accel.extrapolate_uhf(
F_alpha,
F_beta,
error_alpha=grad_alpha,
error_beta=grad_beta,
density_alpha=D_alpha_used,
density_beta=D_beta_used,
energy=E_total,
mo_coeffs_alpha=C_alpha_prev_mo,
mo_coeffs_beta=C_beta_prev_mo,
mo_energies_alpha=eps_alpha_prev_mo,
mo_energies_beta=eps_beta_prev_mo,
n_alpha=n_alpha,
n_beta=n_beta,
)
if diis_active:
F_alpha = F_alpha_ex
F_beta = F_beta_ex
# Saunders-Hillier level shift per spin. UHF densities are
# one-particle (no factor 2), so the projector onto the
# occupied subspace is S.D_s.S (not 1/2.S.D.S as for closed
# shell) and the shift formula is
# F_s_shift = F_s + b.S - b.(S.D_s.S)
# The pre-update density D_s_used pins the shift to the
# current iterate (matches the multi-k UHF and RHF/RKS
# conventions).
b = (
level_shift_at_iter(
level_shift, 0, _ls_schedule, _ls_max_iter, iter_idx
)
if _ls_schedule
else level_shift
)
# Shared Saunders-Hillier operator. D_alpha_used / D_beta_used are
# *spin* densities (occupations in {0, 1}) and idempotent in the S
# metric, so S·Dσ·S is the occupied projector and the weight is 1,
# not the closed-shell ½. Returns F untouched when b == 0.
if b == 0.0:
# Skip the pybind conversion of S and Dσ entirely on an
# unshifted cycle, which is the default and common case.
F_alpha_diag = F_alpha
F_beta_diag = F_beta
else:
F_alpha_diag = apply_level_shift(
F_alpha, S, D_alpha_used, b, LevelShiftDensity.SPIN)
F_beta_diag = apply_level_shift(
F_beta, S, D_beta_used, b, LevelShiftDensity.SPIN)
# Diagonalize + update.
modification = "+".join(
name for active, name in ((diis_active and accel is not None and not hold_active, "extrapolation"),
(b != 0., "level_shift")) if active)
op_alpha = (physical.solver_operator(0, F_alpha_diag, modification=modification)
if modification else alpha.operator)
op_beta = (physical.solver_operator(1, F_beta_diag, modification=modification)
if modification else beta.operator)
C_alpha_new, eps_alpha_new = diagonalize_alpha(op_alpha)
C_beta_new, eps_beta_new = diagonalize_beta(op_beta)
# SPINLOCK PATTERN_HOLD: after both the normal and quadratic branches
# produce C_*_new, reorder the occupied set by max overlap with the
# previous cycle (MOM) for cycles 2..spinlock_iterations, then release.
# iter 1 sets the pattern by aufbau (C_*_prev_mo is the prior cycle).
if (
_pattern_hold
and 1 < iter_idx <= spinlock_iterations
and C_alpha_prev_mo.shape[1] >= n_alpha
and C_beta_prev_mo.shape[1] >= n_beta
):
if n_alpha > 0:
C_alpha_new, eps_alpha_new = _mom_reorder(
C_alpha_new, eps_alpha_new, S, C_alpha_prev_mo[:, :n_alpha], n_alpha
)
if n_beta > 0:
C_beta_new, eps_beta_new = _mom_reorder(
C_beta_new, eps_beta_new, S, C_beta_prev_mo[:, :n_beta], n_beta
)
C_alpha_prev_mo = C_alpha_new
eps_alpha_prev_mo = eps_alpha_new
C_beta_prev_mo = C_beta_new
eps_beta_prev_mo = eps_beta_new
D_alpha_prev = D_alpha_used
D_beta_prev = D_beta_used
if n_alpha > 0:
D_alpha = C_alpha_new[:, :n_alpha] @ C_alpha_new[:, :n_alpha].T
else:
D_alpha = np.zeros_like(Hcore)
if n_beta > 0:
D_beta = C_beta_new[:, :n_beta] @ C_beta_new[:, :n_beta].T
else:
D_beta = np.zeros_like(Hcore)
D_alpha = 0.5 * (D_alpha + D_alpha.T)
D_beta = 0.5 * (D_beta + D_beta.T)
# The terminal payload is assembled below from one orbital-defined
# density and a physical Fock/energy evaluated on that same density.
# Do not expose the pre-update (and possibly damped) state here: its
# density belongs to different orbitals than C_*_new.
result.n_iter = iter_idx
if damper is not None:
damper.update(E_total)
E_prev = E_total
if converged or iter_idx == max_iter:
# Evaluate one internally consistent terminal state on every
# exit path. The last orbital/occupation state defines D; the
# unshifted physical Fock and energy are then rebuilt on exactly
# that D. At a non-fixed-point iteration cap those orbitals do
# not diagonalise F[D] (by definition), so the reported orbital
# energies are their Rayleigh quotients in the rebuilt Fock.
terminal = build_fock(D_alpha, D_beta)
F_alpha_f, F_beta_f = (c.operator.matrix for c in terminal.channels)
C_a_f, eps_a_f = diagonalize_alpha(terminal.channels[0].operator)
C_b_f, eps_b_f = diagonalize_beta(terminal.channels[1].operator)
# Keep the look-ahead map in the MOM-held occupied basin while
# PATTERN_HOLD is active. Comparing the held density against an
# aufbau slice would measure a state swap, not its fixed-point
# residual.
if (
_pattern_hold
and iter_idx <= spinlock_iterations
and C_alpha_prev_mo.shape[1] >= n_alpha
and C_beta_prev_mo.shape[1] >= n_beta
):
if n_alpha > 0:
C_a_f, eps_a_f = _mom_reorder(
C_a_f, eps_a_f, S, C_alpha_prev_mo[:, :n_alpha], n_alpha
)
if n_beta > 0:
C_b_f, eps_b_f = _mom_reorder(
C_b_f, eps_b_f, S, C_beta_prev_mo[:, :n_beta], n_beta
)
occ_alpha_f = _integer_spin_occupations(eps_a_f, n_alpha)
occ_beta_f = _integer_spin_occupations(eps_b_f, n_beta)
D_alpha_next = (C_a_f * occ_alpha_f) @ C_a_f.T
D_beta_next = (C_b_f * occ_beta_f) @ C_b_f.T
D_alpha_next = 0.5 * (D_alpha_next + D_alpha_next.T)
D_beta_next = 0.5 * (D_beta_next + D_beta_next.T)
density_fixed_point_residual = max(
float(np.max(np.abs(D_alpha_next - D_alpha))),
float(np.max(np.abs(D_beta_next - D_beta))),
)
result.fock_build = terminal
result.next_density_alpha = _snapshot(D_alpha_next)
result.next_density_beta = _snapshot(D_beta_next)
result.density_fixed_point_residual = density_fixed_point_residual
result.energy = terminal.energy.total
result.e_electronic = terminal.energy.electronic
result.mo_energies_alpha = np.real(
np.diag(C_alpha_new.T @ F_alpha_f @ C_alpha_new)
)
result.occupations_alpha = _integer_spin_occupations(
result.mo_energies_alpha, n_alpha
)
result.mo_coeffs_alpha = C_alpha_new
result.density_alpha = terminal.channels[0].density.copy()
result.fock_alpha = F_alpha_f.copy()
result.mo_energies_beta = np.real(
np.diag(C_beta_new.T @ F_beta_f @ C_beta_new)
)
result.occupations_beta = _integer_spin_occupations(
result.mo_energies_beta, n_beta
)
result.mo_coeffs_beta = C_beta_new
result.density_beta = terminal.channels[1].density.copy()
result.fock_beta = F_beta_f.copy()
result.s_squared = _spin_squared(
n_alpha,
n_beta,
C_alpha_new,
C_beta_new,
S,
)
# ``converged`` above describes D_*_used, while the returned
# state uses the freshly diagonalised D_*. Damping can make
# those materially different. Verify the actual return
# candidate before accepting it as an SCF fixed point.
grad_norm_f = terminal.commutator_norm
terminal_converged = (
converged
and abs(result.energy - E_total) < float(opts.conv_tol_energy)
and grad_norm_f < float(opts.conv_tol_grad)
and density_fixed_point_residual < float(opts.conv_tol_grad)
)
if terminal_converged or iter_idx == max_iter:
# Terminal rebuilding finalises the visible cycle; it is not
# another SCF update. Replace (rather than append to) the
# last trace entry so public trace output describes the same
# state as the result while len(trace) remains n_iter. The
# delta records the correction from the pre-update cycle.
previous_trace = scf_trace[-1]
scf_trace[-1] = SCFIteration(
iter=previous_trace.iter,
energy=float(result.energy),
delta_e=float(result.energy - previous_trace.energy),
grad_norm=float(grad_norm_f),
diis_subspace=previous_trace.diis_subspace,
)
result.evaluated_build_history[-1] = dict(
iteration=iter_idx, generation=terminal.generation,
build_id=terminal.identity, density_id=terminal.density_id)
if terminal_converged:
result.converged = True
plog.converged(
n_iter=result.n_iter,
energy=result.energy,
converged=True,
)
return result
# Did not converge -- populate <S^2> on the final iterate anyway.
result.s_squared = _spin_squared(
n_alpha,
n_beta,
result.mo_coeffs_alpha,
result.mo_coeffs_beta,
S,
)
plog.converged(
n_iter=result.n_iter,
energy=result.energy,
converged=False,
)
return result