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')[source]

Bases: unittest.case.TestCase

Generate the orbital list

test_orbital_list_construction()[source]

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')[source]

Bases: unittest.case.TestCase

Generate the localized orbitals employing IAOs

test_dmet_functions()[source]
openqemist.tests.problem_decomposition.dmet.test_dmet_oneshot_loop.get_file_path_stub()[source]

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')[source]

Bases: unittest.case.TestCase

Generate the localized orbitals employing IAOs

test_orbital_construction()[source]
openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals.get_file_path_stub()[source]

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')[source]

Bases: unittest.case.TestCase

test_h10ring_ml_fci_no_mf()[source]

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()[source]

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()[source]

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()[source]

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

openqemist.tests.problem_decomposition.dmet.test_dmet_problem_decomposition.H10_RING = '\n H 0.970820393250 0.000000000000 0.000000000000\n H 0.785410196625 0.570633909777 0.000000000000\n H 0.300000000000 0.923305061153 0.000000000000\n H -0.300000000000 0.923305061153 0.000000000000\n H -0.785410196625 0.570633909777 0.000000000000\n H -0.970820393250 0.000000000000 0.000000000000\n H -0.785410196625 -0.570633909777 0.000000000000\n H -0.300000000000 -0.923305061153 0.000000000000\n H 0.300000000000 -0.923305061153 0.000000000000\n H 0.785410196625 -0.570633909777 0.000000000000\n '
openqemist.tests.problem_decomposition.dmet.test_dmet_problem_decomposition.H4_RING = '\n H 0.7071067811865476 0.0 0.0\n H 0.0 0.7071067811865476 0.0\n H -1.0071067811865476 0.0 0.0\n H 0.0 -1.0071067811865476 0.0\n '

Module contents