pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas

class pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas(methodName='runTest')

Bases: TestCase

Unit tests for the four small all-occupied block DF formulas.

These formulas live in the inline loop inside _make_xtc_eris (oooo / ovoo / ooov / vooo). We verify shapes and numerical correctness against explicit einsum references without needing the full ERI-build pipeline.

Loo shape: (naux, nocc*nocc) flat form returned by _init_df_eris Lov shape: (naux, nocc*nvir) flat form returned by _init_df_eris

Methods

__call__	Call self as a function.
__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__eq__	Return self==value.
__format__	Default object formatter.
__ge__	Return self>=value.
__getattribute__	Return getattr(self, name).
__getstate__	Helper for pickle.
__gt__	Return self>value.
__hash__	Return hash(self).
__init__	Create an instance of the class that will use the named test method when executed.
__init_subclass__	This method is called when a class is subclassed.
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__	Return str(self).
__subclasshook__	Abstract classes can override this to customize issubclass().
_addDuration
_addExpectedFailure
_addUnexpectedSuccess
_baseAssertEqual	The default assertEqual implementation, not type specific.
_callCleanup
_callSetUp
_callTearDown
_callTestMethod
_df_blocks	Replicate the inline loop from _make_xtc_eris.
_formatMessage	Honour the longMessage attribute when generating failure messages.
_getAssertEqualityFunc	Get a detailed comparison function for the types of the two args.
_truncateMessage
addClassCleanup	Same as addCleanup, except the cleanup items are called even if setUpClass fails (unlike tearDownClass).
addCleanup	Add a function, with arguments, to be called when the test is completed.
addTypeEqualityFunc	Add a type specific assertEqual style function to compare a type.
assertAlmostEqual	Fail if the two objects are unequal as determined by their difference rounded to the given number of decimal places (default 7) and comparing to zero, or by comparing that the difference between the two objects is more than the given delta.
assertCountEqual	Asserts that two iterables have the same elements, the same number of times, without regard to order.
assertDictEqual
assertEqual	Fail if the two objects are unequal as determined by the '==' operator.
assertFalse	Check that the expression is false.
assertGreater	Just like self.assertTrue(a > b), but with a nicer default message.
assertGreaterEqual	Just like self.assertTrue(a >= b), but with a nicer default message.
assertIn	Just like self.assertTrue(a in b), but with a nicer default message.
assertIs	Just like self.assertTrue(a is b), but with a nicer default message.
assertIsInstance	Same as self.assertTrue(isinstance(obj, cls)), with a nicer default message.
assertIsNone	Same as self.assertTrue(obj is None), with a nicer default message.
assertIsNot	Just like self.assertTrue(a is not b), but with a nicer default message.
assertIsNotNone	Included for symmetry with assertIsNone.
assertLess	Just like self.assertTrue(a < b), but with a nicer default message.
assertLessEqual	Just like self.assertTrue(a <= b), but with a nicer default message.
assertListEqual	A list-specific equality assertion.
assertLogs	Fail unless a log message of level level or higher is emitted on logger_name or its children.
assertMultiLineEqual	Assert that two multi-line strings are equal.
assertNoLogs	Fail unless no log messages of level level or higher are emitted on logger_name or its children.
assertNotAlmostEqual	Fail if the two objects are equal as determined by their difference rounded to the given number of decimal places (default 7) and comparing to zero, or by comparing that the difference between the two objects is less than the given delta.
assertNotEqual	Fail if the two objects are equal as determined by the '!=' operator.
assertNotIn	Just like self.assertTrue(a not in b), but with a nicer default message.
assertNotIsInstance	Included for symmetry with assertIsInstance.
assertNotRegex	Fail the test if the text matches the regular expression.
assertRaises	Fail unless an exception of class expected_exception is raised by the callable when invoked with specified positional and keyword arguments.
assertRaisesRegex	Asserts that the message in a raised exception matches a regex.
assertRegex	Fail the test unless the text matches the regular expression.
assertSequenceEqual	An equality assertion for ordered sequences (like lists and tuples).
assertSetEqual	A set-specific equality assertion.
assertTrue	Check that the expression is true.
assertTupleEqual	A tuple-specific equality assertion.
assertWarns	Fail unless a warning of class warnClass is triggered by the callable when invoked with specified positional and keyword arguments.
assertWarnsRegex	Asserts that the message in a triggered warning matches a regexp.
countTestCases
debug	Run the test without collecting errors in a TestResult
defaultTestResult
doClassCleanups	Execute all class cleanup functions.
doCleanups	Execute all cleanup functions.
enterClassContext	Same as enterContext, but class-wide.
enterContext	Enters the supplied context manager.
fail	Fail immediately, with the given message.
id
run
setUp	Hook method for setting up the test fixture before exercising it.
setUpClass	Hook method for setting up class fixture before running tests in the class.
shortDescription	Returns a one-line description of the test, or None if no description has been provided.
skipTest	Skip this test.
subTest	Return a context manager that will return the enclosed block of code in a subtest identified by the optional message and keyword parameters.
tearDown	Hook method for deconstructing the test fixture after testing it.
tearDownClass	Hook method for deconstructing the class fixture after running all tests in the class.
test_oooo_has_pq_rs_symmetry	oooo[i,j,k,l] = oooo[k,l,i,j] (exchange of electron pairs).
test_oooo_matches_einsum	oooo[i,j,k,l] = sum_L Loo[L,ij] * Loo[L,kl].
test_ooov_matches_einsum	ooov[i,j,k,a] = sum_L Loo[L,ij] * Lov[L,ka].
test_ovoo_matches_einsum	ovoo[i,a,k,l] = sum_L Lov[L,ia] * Loo[L,kl].
test_shapes	Each block has the expected shape.
test_vooo_is_ovoo_transposed	vooo[a,i,k,l] = ovoo[i,a,k,l].transpose(1,0,2,3).
test_vooo_matches_einsum	vooo[a,i,k,l] = sum_L Lov[L,ia] * Loo[L,kl] — transpose of ovoo.

Attributes

__annotations__
__dict__
__doc__
__module__
__weakref__	list of weak references to the object
_classSetupFailed
_class_cleanups
_diffThreshold
longMessage
maxDiff

setUp()

Hook method for setting up the test fixture before exercising it.

test_shapes()

Each block has the expected shape.

test_oooo_matches_einsum()

oooo[i,j,k,l] = sum_L Loo[L,ij] * Loo[L,kl].

test_ovoo_matches_einsum()

ovoo[i,a,k,l] = sum_L Lov[L,ia] * Loo[L,kl].

test_ooov_matches_einsum()

ooov[i,j,k,a] = sum_L Loo[L,ij] * Lov[L,ka].

test_vooo_matches_einsum()

vooo[a,i,k,l] = sum_L Lov[L,ia] * Loo[L,kl] — transpose of ovoo.

test_vooo_is_ovoo_transposed()

vooo[a,i,k,l] = ovoo[i,a,k,l].transpose(1,0,2,3).

test_oooo_has_pq_rs_symmetry()

oooo[i,j,k,l] = oooo[k,l,i,j] (exchange of electron pairs).