openqemist.tests.problem_decomposition.dmet package

Submodules

openqemist.tests.problem_decomposition.dmet.test_dmet_fragment module

Test the construction of orbital list (from atom list) for DMET calculation

class openqemist.tests.problem_decomposition.dmet.test_dmet_fragment.TestFragments(methodName='runTest')

Bases: unittest.case.TestCase

Generate the orbital list

test_orbital_list_construction()

openqemist.tests.problem_decomposition.dmet.test_dmet_oneshot_loop module

Test the functions in the main loop of DMET calculation

class openqemist.tests.problem_decomposition.dmet.test_dmet_oneshot_loop.TestDMETloop(methodName='runTest')

Bases: unittest.case.TestCase

Generate the localized orbitals employing IAOs

test_dmet_functions()

openqemist.tests.problem_decomposition.dmet.test_dmet_oneshot_loop.get_file_path_stub()

Gets the path of the test files from anywhere in the test tree.”

The direcory structure should be $SOMETHING/openqemist/openqemist/tests/$SOMETHINGELSE so we trim after “tests”, then add the path to the results files so we can run the tests from anywhere in the tree.

openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals module

Test the construction of localized orbitals for DMET calculation

class openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals.TestDMETorbitals(methodName='runTest')

Bases: unittest.case.TestCase

Generate the localized orbitals employing IAOs

test_orbital_construction()

openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals.get_file_path_stub()

Gets the path of the test files from anywhere in the test tree.”

The direcory structure should be $SOMETHING/openqemist/openqemist/tests/$SOMETHINGELSE so we trim after “tests”, then add the path to the results files so we can run the tests from anywhere in the tree.

openqemist.tests.problem_decomposition.dmet.test_dmet_problem_decomposition module

class openqemist.tests.problem_decomposition.dmet.test_dmet_problem_decomposition.DMETProblemDecompositionTest(methodName='runTest')

Bases: unittest.case.TestCase

test_h10ring_ml_fci_no_mf()

Tests the result from DMET against a value from a reference implementation with meta-lowdin localization and FCI solution to fragments.

test_h4ring_iao_ccsd_no_mf_321g()

Tests the result from DMET against a value from a reference implementation with IAO localization, 3-21g basis, and CCSD solution to fragments.

test_h4ring_ml_ccsd_no_mf_minao()

Tests the result from DMET against a value from a reference implementation with meta-lowdin localization and CCSD solution to fragments.

test_h4ring_ml_fci_no_mf_minao()

Tests the result from DMET against a value from a reference implementation with meta-lowdin localization and FCI solution to fragments.

test_incorrect_number_atoms()

Tests if the program raises the error when the number of fragment sites is not equal to the number of atoms in the molecule.

test_incorrect_number_solvers()

Tests if the program raises the error when the number of fragment sites is not equal to the number of solvers.

test_solver_mix()

Tests that solving with multiple solvers works.

With this simple system, we can assume that both CCSD and FCI can reach chemical accuracy.

Module contents