File size: 4,727 Bytes
9e289e7 3ab1010 9e289e7 3ab1010 9e289e7 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 | from __future__ import annotations
import numpy as np
from induced_exchange import (
ExchangeBond,
ExchangeDataset,
ExternalInducedResponse,
InducedMomentResponse,
MagneticCrystal,
MagneticSite,
UnitMetadata,
compare_exchange_datasets,
compare_induced_response,
validate_dataset_compatibility,
)
def site(index: int, moment: float = 1.0, position=(0.0, 0.0, 0.0)) -> MagneticSite:
return MagneticSite(index, index, position, moment, (0.0, 0.0, 1.0))
def bond(i: int, j: int, displacement, jij: float) -> ExchangeBond:
return ExchangeBond(i, j, tuple(displacement), jij)
def crystal(bonds, *, moments=(1.0,), cell=None, energy="unspecified") -> MagneticCrystal:
if cell is None:
cell = np.eye(3)
sites = [site(index + 1, moment) for index, moment in enumerate(moments)]
return MagneticCrystal(np.asarray(cell, dtype=float), sites, list(bonds), UnitMetadata(energy=energy))
def test_identical_datasets_have_equal_raw_robust_dressed_and_export_tables(tmp_path):
model = crystal(
[bond(1, 1, (1, 0, 0), 1.0), bond(1, 1, (-1, 0, 0), 1.0), bond(2, 1, (0, 0, 0), 2.0), bond(1, 2, (0, 0, 0), 2.0)],
moments=(1.0, 1.0),
)
result = compare_exchange_datasets(
ExchangeDataset(model, label="LKAG", robust_sites=(1,), induced_sites=(2,), x=0.5),
ExchangeDataset(model, label="frozen magnon", robust_sites=(1,), induced_sites=(2,), x=0.5),
[[0.0, 0.0, 0.0], [0.25, 0.0, 0.0]],
include_magnons=False,
)
assert result.compatibility.compatible
assert np.allclose(result.raw_a, result.raw_b)
assert np.allclose(result.robust_a, result.robust_b)
assert np.allclose(result.dressed_a, result.dressed_b)
written = result.export(tmp_path)
assert (tmp_path / "imx06_raw_jq_eigenvalues.csv").exists()
assert written["summary"].exists()
def test_structural_compatibility_rejects_different_basis_but_allows_exchange_difference():
a = crystal([], moments=(1.0,))
b = crystal([], moments=(1.0,), cell=[[1.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 1.0]])
report = validate_dataset_compatibility(a, b)
assert not report.compatible
assert any("cells" in error for error in report.errors)
def test_sign_reversed_dataset_changes_raw_ordering_diagnostic():
a = crystal([bond(1, 1, (1, 0, 0), 1.0), bond(1, 1, (-1, 0, 0), 1.0)])
b = crystal([bond(1, 1, (1, 0, 0), -1.0), bond(1, 1, (-1, 0, 0), -1.0)])
result = compare_exchange_datasets(a, b, [[0.0, 0.0, 0.0], [0.5, 0.0, 0.0]], include_magnons=False, stiffness_q_max=None)
assert result.dataset_a.raw_ordering.kind == "FM at Gamma"
assert result.dataset_b.raw_ordering.kind == "AF-like/non-Gamma"
assert any("Dataset B raw ordering" in item for item in result.diagnostics)
def test_response_comparison_matching_and_mismatch_are_quantified():
model = crystal([bond(2, 1, (0, 0, 0), 2.0), bond(1, 2, (0, 0, 0), 2.0)], moments=(1.0, 1.0))
response_a = InducedMomentResponse(model, [1], [2], x=0.5)
response_b = InducedMomentResponse(model, [1], [2], x=0.5)
q = [[0.0, 0.0, 0.0], [0.25, 0.0, 0.0]]
matching = compare_induced_response(response_a, response_b, q, [[1.0], [1.0]], external=ExternalInducedResponse([1.0, 1.0], q=np.asarray(q)))
assert matching.metrics_a is not None and matching.metrics_a.rmse == 0.0
mismatching = compare_induced_response(response_a, response_b, q, [[1.0], [1.0]], external=ExternalInducedResponse([1.0, 2.0], q=np.asarray(q)))
assert mismatching.metrics_a is not None and mismatching.metrics_a.strongly_disagrees
assert any("do not reproduce" in warning for warning in mismatching.warnings)
def test_response_comparison_converts_normalized_model_response_to_physical_moments():
model = crystal([bond(2, 1, (0, 0, 0), 2.0), bond(1, 2, (0, 0, 0), 2.0)], moments=(3.0, 1.5))
response = InducedMomentResponse(model, [1], [2], x=0.5)
external = ExternalInducedResponse([1.5, 1.5], q=np.asarray([[0.0, 0.0, 0.0], [0.25, 0.0, 0.0]]))
result = compare_induced_response(response, response, external.q, [[1.0], [1.0]], external=external)
assert np.allclose(result.model_a, [[1.0], [1.0]])
assert result.metrics_a is not None and result.metrics_a.rmse == 0.0
def test_external_response_file_accepts_both_supported_layouts(tmp_path):
q_file = tmp_path / "q_response.dat"
q_file.write_text("0 0 0 1\n0.5 0 0 0.2\n", encoding="utf-8")
path_file = tmp_path / "path_response.dat"
path_file.write_text("0 1\n1 0.2\n", encoding="utf-8")
assert ExternalInducedResponse.from_file(q_file).q.shape == (2, 3)
assert ExternalInducedResponse.from_file(path_file).path_coordinate.tolist() == [0.0, 1.0]
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