iodata.test.test_wfn module

Test iodata.formats.wfn module.

check_load_dump_consistency(fn, tmpdir, atol=1e-06, allow_changes=False)

Check if data is preserved after dumping and loading a WFN file.

Parameters:

• fn (str) – The filename to load

• tmpdir (str) – The temporary directory to dump and load the file.

• atol (float) – The absolute tolerance on the numerical comparisons.

check_wfn(fn_wfn, nbasis, energy, charges_mulliken)

Check that MO are orthonormal & energy and charges match expected values.

helper_load_wfn_low(fn_wfn)

Load a testing Gaussian log file with iodata.formats.wfn.load_wfn_low.

test_dump_one_pure_functions(tmpdir)

test_generalized_orbitals()

test_load_dump_consistency(path, tmpdir)

test_load_dump_consistency_from_fchk_h2o(tmpdir)

test_load_dump_consistency_from_molden_nh3(tmpdir)

test_load_one_cah110_hf_sto3g_g09()

test_load_one_lih_cation_cisd()

test_load_one_lih_cation_rohf()

test_load_one_lih_cation_uhf()

test_load_wfn_h2_ccpvqz_virtual()

test_load_wfn_h2o_sto3g()

test_load_wfn_h2o_sto3g_decontracted()

test_load_wfn_li_sp()

test_load_wfn_li_sp_virtual()

test_load_wfn_lif_fci()

test_load_wfn_lih_cation_fci()

test_load_wfn_low_h2o()

test_load_wfn_low_he_s()

test_load_wfn_o2()

test_load_wfn_o2_virtual()