iodata.test.common module

Utilities for unit tests.

check_orthonormal(mo_coeffs, ao_overlap, atol=1e-05)

Check that molecular orbitals are orthogonal and normalized.

Parameters:

• mo_coeffs (ndarray[Any, dtype[float]]) – Molecular orbital coefficients.

• ao_overlap (ndarray[Any, dtype[float]]) – Atomic orbital overlap matrix.

• atol (float) – Absolute tolerance in deviation from identity matrix.

compare_mols(mol1, mol2, atol=1e-08, rtol=0.0)

Compare two IOData objects.

compute_1rdm(iodata)

Compute 1-RDM.

compute_mulliken_charges(iodata)

Compute Mulliken charges.

create_generalized_contraction()

Create a dummy IOData object with generalized contractions in the basis.

Return type:

IOData

create_generalized_orbitals()

Create a dummy IOData object with generalized molecular orbitals.

Return type:

IOData

load_one_warning(filename, *, fmt=None, match=None, **kwargs)

Call load_one, catching expected LoadWarning.

Parameters:

• filename (str) – The file in the unit test data directory to load.

• fmt (Optional[str]) – The name of the file format module to use. When not given, it is guessed from the filename.

• match (Optional[str]) – When given, loading the file is expected to raise a warning whose message string contains match.

• **kwargs – Keyword arguments are passed on to the format-specific load_one function.

Return type:

IOData

Returns:

The instance of IOData with data loaded from the input files.

truncated_file(fn_orig, nline, nadd, tmpdir)

Make a temporary truncated copy of a file.

Parameters:

• fn_orig (str) – The file to be truncated.

• nline (int) – The number of lines to retain.

• nadd (int) – The number of empty lines to add.

• tmpdir (str) – A temporary directory where the truncated file is stored.