pymolresponse.tests package

Submodules

pymolresponse.tests.test_ao2mo module

pymolresponse.tests.test_ao2mo.test_ao2mo_hand_against_pyscf_rhf_full() → None

pymolresponse.tests.test_ao2mo.test_ao2mo_hand_against_pyscf_rhf_partial() → None

pymolresponse.tests.test_calculators module

pymolresponse.tests.test_calculators.calculate_disk_rhf(testcasedir: Path, hamiltonian: str, spin: str, frequency: str, label_1: str, label_2: str) → float

pymolresponse.tests.test_calculators.calculate_disk_uhf(testcasedir: Path, hamiltonian: str, spin: str, frequency: str, label_1: str, label_2: str) → float

pymolresponse.tests.test_calculators.calculate_rhf(dalton_tmpdir: Path, hamiltonian: str, spin: str, operator_label: str, operator: str, source_moenergies: str, source_mocoeffs: str, source_operator: str)

pymolresponse.tests.test_calculators.calculate_uhf(dalton_tmpdir: Path, hamiltonian: str, spin: str, operator_label: str, operator: str, source_moenergies: str, source_mocoeffs: str, source_operator: str)

pymolresponse.tests.test_final_result module

pymolresponse.tests.test_final_result.test_as_many_as_possible_rhf_disk() → None

Test correctness of the final result for closed-shell molecules against DALTON references.

pymolresponse.tests.test_final_result.test_as_many_as_possible_uhf_disk() → None

Test correctness of the final result for open-shell (UHF) molecules against DALTON (ROHF) references.

pymolresponse.tests.test_final_result.test_final_result_rhf_h2o_sto3g_rpa_singlet() → None

Test correctness of the final result for water/STO-3G with full RPA for singlet response induced by the dipole length operator (the electric polarizability) computed with quantities from disk.

pymolresponse.tests.test_final_result.test_final_result_rhf_h2o_sto3g_rpa_triplet() → None

Test correctness of the final result for water/STO-3G with full RPA for triplet response induced by the dipole length operator computed with quantities from disk.

pymolresponse.tests.test_final_result.test_final_result_rhf_h2o_sto3g_tda_singlet() → None

Test correctness of the final result for water/STO-3G with the TDA approximation/CIS for singlet response induced by the dipole length operator computed with quantities from disk.

pymolresponse.tests.test_final_result.test_final_result_rhf_h2o_sto3g_tda_triplet() → None

Test correctness of the final result for water/STO-3G with the TDA approximation/CIS for triplet response induced by the dipole length operator computed with quantities from disk.

pymolresponse.tests.test_hydrogen module

pymolresponse.tests.test_molecular_property module

pymolresponse.tests.test_molecular_property.test_molecular_property() → None

pymolresponse.tests.test_molecular_property.test_response_property() → None

pymolresponse.tests.test_molecular_property.test_transition_property() → None

pymolresponse.tests.test_operators module

pymolresponse.tests.test_operators.test_dalton_label_to_operator() → None

Test that 1. Operator attributes are properly set based on a DALTON label, and that 2. __str__ is correct

pymolresponse.tests.test_rhf module

Hard-coded response equations for restricted wavefunctions.

pymolresponse.tests.test_rhf.test_explicit_rhf_outside_solver_off_diagonal_blocks()

pymolresponse.tests.test_runners module

pymolresponse.tests.test_runners.run_as_many_tests_as_possible_rhf_disk(testcase: Path | str) → None

pymolresponse.tests.test_runners.run_as_many_tests_as_possible_uhf_disk(testcase: Path | str) → None

pymolresponse.tests.test_runners.run_dalton_label_to_operator(dalton_label: str, operator_label: str, slice_idx: int, is_imaginary: bool, is_spin_dependent: bool) → Operator

pymolresponse.tests.test_solvers module

pymolresponse.tests.test_solvers.test_final_result_rhf_h2o_sto3g_rpa_singlet_iter() → None

pymolresponse.tests.test_solvers.test_inversion() → None

Test that each kind of inversion function gives identical results.

pymolresponse.tests.test_td module

pymolresponse.tests.test_td.test_HF_both_singlet_HF_STO3G()

pymolresponse.tests.test_uhf module

Hard-coded response equations for unrestricted wavefunctions.

pymolresponse.tests.test_uhf.test_explicit_uhf()

pymolresponse.tests.test_uhf.test_explicit_uhf_from_rhf_outside_solver()

pymolresponse.tests.test_uhf.test_explicit_uhf_outside_solver()

pymolresponse.tests.test_uhf_partial_mo_trafo module

pymolresponse.tests.test_uhf_partial_mo_trafo.test_explicit_uhf() → None

pymolresponse.tests.test_uhf_partial_mo_trafo.test_explicit_uhf_outside_solver() → None

pymolresponse.tests.test_uncoupled module

pymolresponse.tests.test_uncoupled.mol_atom(symbol: str = 'He', charge: int = 0, spin: int = 0, basis: str = 'sto-3g', verbose: int = 0) → Mole

pymolresponse.tests.test_uncoupled.test_uncoupled_rhf() → None

pymolresponse.tests.test_uncoupled.test_uncoupled_uhf() → None

pymolresponse.tests.test_utils module

class pymolresponse.tests.test_utils.SplitterTest(methodName='runTest')

Bases: TestCase

test_default() → None

Does the splitter remove empty fields by default properly?

test_no_truncation() → None

Does the splitter return even the empty fields when asked?

Module contents