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Update commensurability warning #37

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merged 6 commits into from
Oct 27, 2023
Merged

Update commensurability warning #37

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fd31dd2
Update commensurability warning
kavanase Oct 25, 2023
92d17f1
Fix earlier errors in commensurability check (revealed by testing wit…
kavanase Oct 27, 2023
158b0e7
Make incommensurate warnings more verbose in case of drastic mismatch…
kavanase Oct 27, 2023
3e219bb
Update `--matrix` help message so users know what form it should be in
kavanase Oct 27, 2023
1acf74d
Add test for matrix handling with Sabrine data
kavanase Oct 27, 2023
d13ee17
Add Sabrine test data
kavanase Oct 27, 2023
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6 changes: 3 additions & 3 deletions easyunfold/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -91,8 +91,8 @@ def generate(pc_file, code, sc_file, matrix, kpoints, time_reversal, out_file, n

if matrix:
transform_matrix = matrix_from_string(matrix)
if not np.allclose(primitive.cell @ transform_matrix, supercell.cell, rtol=2e-2): # 2% mismatch tolerance
if np.allclose(primitive.cell @ transform_matrix, supercell.cell, rtol=5e-2): # 2-5% mismatch
if not np.allclose(transform_matrix @ primitive.cell, supercell.cell, rtol=2e-2): # 2% mismatch tolerance
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if np.allclose(transform_matrix @ primitive.cell, supercell.cell, rtol=5e-2): # 2-5% mismatch
click.echo(_quantitative_inaccuracy_warning)
else:
click.echo(_incommensurate_warning)
Expand All @@ -102,7 +102,7 @@ def generate(pc_file, code, sc_file, matrix, kpoints, time_reversal, out_file, n
tmp = supercell.cell @ np.linalg.inv(primitive.cell)
transform_matrix = np.rint(tmp)
if not np.allclose(tmp, transform_matrix, rtol=2e-2): # 2% mismatch tolerance
if np.allclose(primitive.cell @ transform_matrix, supercell.cell, rtol=5e-2): # 2-5% mismatch
if np.allclose(transform_matrix @ primitive.cell, supercell.cell, rtol=5e-2): # 2-5% mismatch
click.echo(_quantitative_inaccuracy_warning)
else:
click.echo(_incommensurate_warning)
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