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From 8eb17c0fe79481f652ccd8d1b962e92531a31d09 Mon Sep 17 00:00:00 2001
From: Atsuto Seko <sekocha@gmail.com>
Date: Wed, 22 Oct 2025 15:02:34 +0900
Subject: [PATCH] Use projector structures for FC2-basis test
---
tests/basis_sets/test_basis_sets_O2.py | 10 ++++++----
1 file changed, 6 insertions(+), 4 deletions(-)
diff --git a/tests/basis_sets/test_basis_sets_O2.py b/tests/basis_sets/test_basis_sets_O2.py
index 5ec3e64..ac4a8c1 100644
--- a/tests/basis_sets/test_basis_sets_O2.py
+++ b/tests/basis_sets/test_basis_sets_O2.py
@@ -27,16 +27,18 @@ def test_fc_basis_set_o2():
)
comp_mat = sbs.compression_matrix
- np.testing.assert_allclose(comp_mat.data, [0.40824829046386313] * comp_mat.size)
+ proj = comp_mat @ comp_mat.T
+ np.testing.assert_allclose(proj.data, [1.0 / 6.0] * proj.size)
+
ref_col = [0, 0, 0, 1, 1, 1, 1, 1, 1, 0, 0, 0]
ref_row = [0, 4, 8, 9, 13, 17, 18, 22, 26, 27, 31, 35]
np.testing.assert_array_equal(comp_mat.tocoo().col, ref_col)
np.testing.assert_array_equal(comp_mat.tocoo().row, ref_row)
compact_comp_mat = sbs.compact_compression_matrix
- np.testing.assert_allclose(
- compact_comp_mat.data, [0.40824829046386313] * compact_comp_mat.size
- )
+ compact_proj = compact_comp_mat @ compact_comp_mat.T
+ np.testing.assert_allclose(compact_proj.data, [1.0 / 6.0] * compact_proj.size)
+
ref_col = [0, 0, 0, 1, 1, 1]
ref_row = [0, 4, 8, 9, 13, 17]
np.testing.assert_array_equal(compact_comp_mat.tocoo().col, ref_col)
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