def test_tuple_list_core_orbitals(self): res = expand_spaceargs(self.counter_data(n_bas=80), core_orbitals=([0, 1, 2], [0, 1, 2])) assert res["core_orbitals"] == [0, 1, 2, 80, 81, 82] res = expand_spaceargs(self.counter_data(n_bas=70), core_orbitals=([1, 3, 7], [2, 3, 6])) assert res["core_orbitals"] == [1, 3, 7, 72, 73, 76]
def test_tuple_list_frozen_virtual(self): res = expand_spaceargs(self.counter_data(n_bas=80), frozen_virtual=([77, 78, 79], [77, 78, 79])) assert res["frozen_virtual"] == [77, 78, 79, 157, 158, 159] res = expand_spaceargs(self.counter_data(n_bas=80), frozen_virtual=([74, 76, 79], [73, 75, 77])) assert res["frozen_virtual"] == [74, 76, 79, 153, 155, 157]
def test_range_frozen_core(self): res = expand_spaceargs(self.counter_data(n_bas=80), frozen_core=range(3)) assert res["frozen_core"] == [0, 1, 2, 80, 81, 82] res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=range(1, 4)) assert res["frozen_core"] == [1, 2, 3, 71, 72, 73]
def test_tuple_list_frozen_core(self): res = expand_spaceargs(self.counter_data(n_bas=80), frozen_core=([0, 1, 2], [0, 1, 2])) assert res["frozen_core"] == [0, 1, 2, 80, 81, 82] res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=([1, 3, 7], [2, 3, 6])) assert res["frozen_core"] == [1, 3, 7, 72, 73, 76]
def test_range_core_orbitals(self): res = expand_spaceargs(self.counter_data(n_bas=80), core_orbitals=range(3)) assert res["core_orbitals"] == [0, 1, 2, 80, 81, 82] res = expand_spaceargs(self.counter_data(n_bas=70), core_orbitals=range(1, 4)) assert res["core_orbitals"] == [1, 2, 3, 71, 72, 73]
def test_list_fc_fv_cvs(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=[0, 1, 3, 5], core_orbitals=[2, 6], frozen_virtual=[67, 69]) assert res["frozen_core"] == [0, 1, 3, 5, 70, 71, 73, 75] assert res["core_orbitals"] == [2, 6, 72, 76] assert res["frozen_virtual"] == [67, 69, 137, 139]
def test_int_fc_fv_cvs(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=4, core_orbitals=2, frozen_virtual=5) assert res["frozen_core"] == [0, 1, 2, 3, 70, 71, 72, 73] assert res["core_orbitals"] == [4, 5, 74, 75] assert res["frozen_virtual"] == \ [65, 66, 67, 68, 69, 135, 136, 137, 138, 139]
assert spec in ["gen", "cvs"] for method in ["adc0", "adc1", "adc2", "adc2x", "adc3"]: kw = kwargs_overwrite.get(method, kwargs) dump_method(case, method, kw, spec) def dump_method(case, method, kwargs, spec): h5file = case + "_hfdata.hdf5" if not os.path.isfile(h5file): raise ValueError("HfData not found: " + h5file) hfdata = atd.HdfProvider(h5file) # Get dictionary of parameters for the reference cases. refcases = ast.literal_eval(hfdata.data["reference_cases"][()]) kwargs = dict(kwargs) kwargs.update(expand_spaceargs(hfdata, **refcases[spec])) fullmethod = method if "cvs" in spec: fullmethod = "cvs-" + method prefix = "" if spec != "gen": prefix = spec.replace("-", "_") + "_" adc_tree = prefix.replace("_", "-") + method mp_tree = prefix.replace("_", "-") + "mp" dumpfile = "{}_reference_{}{}.hdf5".format(case, prefix, method) if not os.path.isfile(dumpfile): atd.dump_reference(hfdata, fullmethod,
def test_int_frozen_core(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=5) assert res["frozen_core"] == [0, 1, 2, 3, 4, 70, 71, 72, 73, 74]
def test_list_frozen_core(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=[1, 3, 7]) assert res["frozen_core"] == [1, 3, 7, 71, 73, 77]
def test_int_core_orbitals(self): res = expand_spaceargs(self.counter_data(n_bas=70), core_orbitals=5) assert res["core_orbitals"] == [0, 1, 2, 3, 4, 70, 71, 72, 73, 74]
def test_list_core_orbitals(self): res = expand_spaceargs(self.counter_data(n_bas=70), core_orbitals=[1, 3, 7]) assert res["core_orbitals"] == [1, 3, 7, 71, 73, 77]
def test_list_frozen_virtual(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_virtual=[64, 66, 69]) assert res["frozen_virtual"] == [64, 66, 69, 134, 136, 139]
def test_list_fc_fv(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=[0, 1, 3, 5], frozen_virtual=[66, 69]) assert res["frozen_core"] == [0, 1, 3, 5, 70, 71, 73, 75] assert res["frozen_virtual"] == [66, 69, 136, 139]
def test_int_fc_fv(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=4, frozen_virtual=2) assert res["frozen_core"] == [0, 1, 2, 3, 70, 71, 72, 73] assert res["frozen_virtual"] == [68, 69, 138, 139]
def test_int_fc_cvs(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_core=4, core_orbitals=2) assert res["frozen_core"] == [0, 1, 2, 3, 70, 71, 72, 73] assert res["core_orbitals"] == [4, 5, 74, 75]
def test_int_frozen_virtual(self): res = expand_spaceargs(self.counter_data(n_bas=70), frozen_virtual=4) assert res["frozen_virtual"] == [66, 67, 68, 69, 136, 137, 138, 139]
def test_range_frozen_virtual(self): res = expand_spaceargs(self.counter_data(n_bas=80), frozen_virtual=range(77, 80)) assert res["frozen_virtual"] == [77, 78, 79, 157, 158, 159]