16384966787

Committed 03 Jul 2025 11:29AM UTC coverage: 73.883% (+0.3%) from 73.602%

Build # 16384966787

Build Type

push

github

Committed by

web-flow

Commit Message

Restructure ExcitedStates etc for IP/EA Integration (#195)

* allow timer customization in cached_member_function

* add option to exclude the args in the timer task

* timer description if nothing was recorded

* basic restructuring of ElectronicTransition, ExcitedStates and State2States

* basic restructuring of Excitation

* add _module member variable to dispatch to the corresponding working equations

* basic restructuring for excited state properties

* enable excitation for s2s

* port dataframe export

* add state_dm

* port the remaining properties - tests passing

* * cache the MO integrals instead of the AO integrals
* remove unnecessary property decorated returns of callbacks
* implement available integrals directly in the backends

* raise Exception directly in the backends for PE and PCM

* add to_qcvars back in

* split plot_spectrum in common function on base class and adc type dependent function on child classes

* invert order of unit conversion and broadening for plot_spectrum

* add input options for lower and upper bounds of the broadened spectrum

* remove broadening min/max and allow variable width_units

* refactor the ExcitedStates.describe method

* determine the column width automatically

* move describe_amplitudes to ElectronicStates and adapt for IP/EA

* store operators in tuple on IsrMatrix

* make flake happy and remove the cache for now since it is not used anyway

* reintroduce the cache for available backends and cache them lazily

* explicitly install setupstools

* enable libtensorlight download for macos arm64

* naively update CI to macos-latest

* install llvm and use arm64 compilers

* explicitly only build for the current platform

* only set architecture for macos

* generic block_orders for secular and isr matrix

* move init complete back to secular and isr matrix

* raise more explicit exception for not implemented methods

* patch coverage not required for status check

* add token for github api request... (continued)

Run Details

1176 of 1884 branches covered (62.42%)

Branch coverage included in aggregate %.

700 of 965 new or added lines in 21 files covered. (72.54%)

6 existing lines in 6 files now uncovered.

7376 of 9691 relevant lines covered (76.11%)

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89.74

/adcc/StateView.py

import numpy as np

from .AmplitudeVector import AmplitudeVector
from .OneParticleOperator import OneParticleOperator


class StateView:
    def __init__(self, parent_state, index: int):
        """
        Construct an StateView instance from an :class:`adcc.ElectronicStates`
        parent object.

        The class provides access to the properties of a single state.

        Parameters
        ----------
        parent_state
            :class:`adcc.ElectronicState` object from which the StateView
            is derived
        index : int
            Index of the state the constructed :class:`adcc.StateView`
            should refer to (0-based)
        """
        from .ElectronicStates import ElectronicStates
        # valid range for index: -n_states <= index < +n_states
        if index >= parent_state.size or \
                (index < 0 and abs(index) > parent_state.size):
            raise ValueError(f"index {index} is out of range for a parent state "
                             f"with {parent_state.size} states.")
        self._parent_state: ElectronicStates = parent_state
        self.index: int = index

    @property
    def parent_state(self):
        return self._parent_state

    @property
    def excitation_energy(self):
        """Excitation energy including all corrections in atomic units"""
        return self._parent_state.excitation_energy[self.index]

    @property
    def excitation_energy_uncorrected(self):
        """Excitation energy without any corrections in atomic units"""
        return self._parent_state._excitation_energy_uncorrected[self.index]

    @property
    def excitation_vector(self) -> AmplitudeVector:
        """The excitation vector"""
        return self._parent_state._excitation_vector[self.index]

    @property
    def state_diffdm(self) -> OneParticleOperator:
        """The difference density matrix"""
        return self._parent_state._state_diffdm(self.index)

    @property
    def state_diffdm_ao(self) -> OneParticleOperator:
        """The difference density matrix in the AO basis"""
        return sum(self.state_diffdm.to_ao_basis())

    @property
    def state_dm(self) -> OneParticleOperator:
        """The state density matrix"""
        return self._parent_state._state_dm(self.index)

    @property
    def state_dm_ao(self) -> OneParticleOperator:
        """The state density matrix in the AO basis"""
        return sum(self.state_dm.to_ao_basis())

    @property
    def state_dipole_moment(self) -> np.ndarray:
        """Array of state dipole moments"""
        return self._parent_state._state_dipole_moment(self.index)

1	import numpy as np	2✔
2
3	from .AmplitudeVector import AmplitudeVector	2✔
4	from .OneParticleOperator import OneParticleOperator	2✔
5
6
7	class StateView:	2✔
8	def __init__(self, parent_state, index: int):	2✔
9	"""
10	Construct an StateView instance from an :class:`adcc.ElectronicStates`
11	parent object.
12
13	The class provides access to the properties of a single state.
14
15	Parameters
16	----------
17	parent_state
18	:class:`adcc.ElectronicState` object from which the StateView
19	is derived
20	index : int
21	Index of the state the constructed :class:`adcc.StateView`
22	should refer to (0-based)
23	"""
24	from .ElectronicStates import ElectronicStates	2✔
25	# valid range for index: -n_states <= index < +n_states
26	if index >= parent_state.size or \	2!
27	(index < 0 and abs(index) > parent_state.size):
NEW 28	raise ValueError(f"index {index} is out of range for a parent state "	×
29	f"with {parent_state.size} states.")
30	self._parent_state: ElectronicStates = parent_state	2✔
31	self.index: int = index	2✔
32
33	@property	2✔
34	def parent_state(self):	2✔
NEW 35	return self._parent_state	×
36
37	@property	2✔
38	def excitation_energy(self):	2✔
39	"""Excitation energy including all corrections in atomic units"""
40	return self._parent_state.excitation_energy[self.index]	2✔
41
42	@property	2✔
43	def excitation_energy_uncorrected(self):	2✔
44	"""Excitation energy without any corrections in atomic units"""
45	return self._parent_state._excitation_energy_uncorrected[self.index]	2✔
46
47	@property	2✔
48	def excitation_vector(self) -> AmplitudeVector:	2✔
49	"""The excitation vector"""
50	return self._parent_state._excitation_vector[self.index]	2✔
51
52	@property	2✔
53	def state_diffdm(self) -> OneParticleOperator:	2✔
54	"""The difference density matrix"""
55	return self._parent_state._state_diffdm(self.index)	2✔
56
57	@property	2✔
58	def state_diffdm_ao(self) -> OneParticleOperator:	2✔
59	"""The difference density matrix in the AO basis"""
60	return sum(self.state_diffdm.to_ao_basis())	2✔
61
62	@property	2✔
63	def state_dm(self) -> OneParticleOperator:	2✔
64	"""The state density matrix"""
65	return self._parent_state._state_dm(self.index)	2✔
66
67	@property	2✔
68	def state_dm_ao(self) -> OneParticleOperator:	2✔
69	"""The state density matrix in the AO basis"""
NEW 70	return sum(self.state_dm.to_ao_basis())	×
71
72	@property	2✔
73	def state_dipole_moment(self) -> np.ndarray:	2✔
74	"""Array of state dipole moments"""
75	return self._parent_state._state_dipole_moment(self.index)	2✔

adc-connect / adcc / 16384966787

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