21177357553

Committed 20 Jan 2026 03:33PM UTC coverage: 74.598% (+0.3%) from 74.293%

Build # 21177357553

Build Type

Pull #200

github

Committed by

web-flow

Commit Message

Merge 3c14af03c into 9ff4abd52

Pull Request Pull Request #200: Generalize OneParticleOperator to NParticleOperator and separate operators from densities

Run Details

1270 of 2000 branches covered (63.5%)

Branch coverage included in aggregate %.

555 of 621 new or added lines in 22 files covered. (89.37%)

3 existing lines in 1 file now uncovered.

7787 of 10141 relevant lines covered (76.79%)

168782.13 hits per line

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66.67

/adcc/TwoParticleDensity.py

#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2026 by the adcc authors
##
## This file is part of adcc.
##
## adcc is free software: you can redistribute it and/or modify
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## adcc is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
from .NParticleDensity import NParticleDensity
from .NParticleOperator import OperatorSymmetry


class TwoParticleDensity(NParticleDensity):
    def __init__(self, spaces, symmetry=OperatorSymmetry.HERMITIAN):
        """
        Construct a TwoParticleDensity object. All blocks are initialised
        as zero blocks.

        Parameters
        ----------
        spaces : adcc.MoSpaces or adcc.ReferenceState or adcc.LazyMp
            MoSpaces object

        symmetry : OperatorSymmetry, optional
        """
        super().__init__(spaces, n_particle_op=2, symmetry=symmetry)

    def _construct_empty(self):
        """
        Create an empty instance of a TwoParticleDensity
        """
        return self.__class__(
            self.mospaces,
            symmetry=self.symmetry,
        )

    def _transform_to_ao(self, refstate_or_coefficients):
        """
        MO -> AO transformation of antisymmetrized densities/integrals is
        not implemented, because information about spin blocks is irreversibly lost
        after antisymmetrization. Example: Product Trace of a TwoParticleDensity
        with an ERI:
        aaaa block: + Gamma^pq_rs <pq||rs>
        bbbb block: + Gamma^pq_rs <pq||rs>
        abab block: + Gamma^pq_rs <pq|rs>
        abba block: - Gamma^pq_rs <pq|sr>
        """
        raise NotImplementedError(
            "MO -> AO transformation of antisymmetrized densities/integrals is "
            "not implemented, because information about spin blocks is "
            "irreversibly lost after antisymmetrization."
        )

1	#!/usr/bin/env python3
2	## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
3	## ---------------------------------------------------------------------
4	##
5	## Copyright (C) 2026 by the adcc authors
6	##
7	## This file is part of adcc.
8	##
9	## adcc is free software: you can redistribute it and/or modify
10	## it under the terms of the GNU General Public License as published
11	## by the Free Software Foundation, either version 3 of the License, or
12	## (at your option) any later version.
13	##
14	## adcc is distributed in the hope that it will be useful,
15	## but WITHOUT ANY WARRANTY; without even the implied warranty of
16	## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17	## GNU General Public License for more details.
18	##
19	## You should have received a copy of the GNU General Public License
20	## along with adcc. If not, see <http://www.gnu.org/licenses/>.
21	##
22	## ---------------------------------------------------------------------
23	from .NParticleDensity import NParticleDensity	2✔
24	from .NParticleOperator import OperatorSymmetry	2✔
25
26
27	class TwoParticleDensity(NParticleDensity):	2✔
28	def __init__(self, spaces, symmetry=OperatorSymmetry.HERMITIAN):	2✔
29	"""
30	Construct a TwoParticleDensity object. All blocks are initialised
31	as zero blocks.
32
33	Parameters
34	----------
35	spaces : adcc.MoSpaces or adcc.ReferenceState or adcc.LazyMp
36	MoSpaces object
37
38	symmetry : OperatorSymmetry, optional
39	"""
NEW 40	super().__init__(spaces, n_particle_op=2, symmetry=symmetry)	×
41
42	def _construct_empty(self):	2✔
43	"""
44	Create an empty instance of a TwoParticleDensity
45	"""
NEW 46	return self.__class__(	×
47	self.mospaces,
48	symmetry=self.symmetry,
49	)
50
51	def _transform_to_ao(self, refstate_or_coefficients):	2✔
52	"""
53	MO -> AO transformation of antisymmetrized densities/integrals is
54	not implemented, because information about spin blocks is irreversibly lost
55	after antisymmetrization. Example: Product Trace of a TwoParticleDensity
56	with an ERI:
57	aaaa block: + Gamma^pq_rs <pq\|\|rs>
58	bbbb block: + Gamma^pq_rs <pq\|\|rs>
59	abab block: + Gamma^pq_rs <pq\|rs>
60	abba block: - Gamma^pq_rs <pq\|sr>
61	"""
NEW 62	raise NotImplementedError(	×
63	"MO -> AO transformation of antisymmetrized densities/integrals is "
64	"not implemented, because information about spin blocks is "
65	"irreversibly lost after antisymmetrization."
66	)

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