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adc-connect / adcc / 24657644018

20 Apr 2026 08:57AM UTC coverage: 74.961% (+0.2%) from 74.749%
24657644018

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Refactor AdcMethod + ISR(1)-d (#208)

* add IsrMethod class

* rewrite method validation + minimal testing

* include ISR(1)-d treatment in densities

* method validation

* cvs, mtms and b matrix ISR(1)-d

* fix tests

* rewrite AdcMethod

* Rewrite MethodLevel with Enum

* add ISR(1)-s as method in densities and mtms, AdcMethod tests

* ISR: default block orders, matvec ISR: missing blocks in Amplitude Vector

* Apply suggestions from code review

Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>

* Github comments

---------

Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>

1309 of 2040 branches covered (64.17%)

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213 of 223 new or added lines in 11 files covered. (95.52%)

4 existing lines in 2 files now uncovered.

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Source File
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88.24
/adcc/adc_pp/state_diffdm_2p.py
1
#!/usr/bin/env python3
2
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
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## ---------------------------------------------------------------------
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##
5
## Copyright (C) 2026 by the adcc authors
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##
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## This file is part of adcc.
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##
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## adcc is free software: you can redistribute it and/or modify
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## it under the terms of the GNU General Public License as published
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## by the Free Software Foundation, either version 3 of the License, or
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## (at your option) any later version.
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##
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## adcc is distributed in the hope that it will be useful,
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## but WITHOUT ANY WARRANTY; without even the implied warranty of
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## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
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## GNU General Public License for more details.
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##
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## You should have received a copy of the GNU General Public License
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## along with adcc. If not, see <http://www.gnu.org/licenses/>.
21
##
22
## ---------------------------------------------------------------------
23
from adcc import block as b
2✔
24
from adcc.LazyMp import LazyMp
2✔
25
from adcc.AdcMethod import IsrMethod
2✔
26
from adcc.functions import einsum, zeros_like
2✔
27
from adcc.Intermediates import Intermediates
2✔
28
from adcc.AmplitudeVector import AmplitudeVector
2✔
29
from adcc.TwoParticleDensity import TwoParticleDensity
2✔
30
from adcc.NParticleOperator import OperatorSymmetry
2✔
31

32
from .util import check_doubles_amplitudes, check_singles_amplitudes
2✔
33

34

35
def diffdm_isr0_2p(mp, amplitude, intermediates):
2✔
36
    check_singles_amplitudes([b.o, b.v], amplitude)
2✔
37
    u1 = amplitude.ph
2✔
38

39
    hf = mp.reference_state
2✔
40
    d_oo = zeros_like(hf.foo)
2✔
41
    d_oo.set_mask("ii", 1)
2✔
42

43
    dm = TwoParticleDensity(mp, symmetry=OperatorSymmetry.HERMITIAN)
2✔
44

45
    # one-particle ISR(0) diffdm
46
    p1_oo = -einsum("ia,la->il", u1, u1).evaluate()
2✔
47
    p1_vv = einsum("ka,kb->ab", u1, u1).evaluate()
2✔
48

49
    dm.oooo = (
2✔
50
        # N^4: O^4 / N^4: O^4
51
        - 4.0 * einsum("il,jk->ijkl", p1_oo, d_oo)
52
    ).antisymmetrise(0, 1).antisymmetrise(2, 3)
53
    dm.ovov = (
2✔
54
        # N^4: O^2V^2 / N^4: O^2V^2
55
        - 1.0 * einsum("ja,ib->iajb", u1, u1)
56
        # N^4: O^2V^2 / N^4: O^2V^2
57
        + 1.0 * einsum("ab,ij->iajb", p1_vv, d_oo)
58
    )
59
    return dm
2✔
60

61

62
def diffdm_isr1s_2p(mp, amplitude, intermediates):
2✔
63
    dm = diffdm_isr0_2p(mp, amplitude, intermediates)  # Get ISR(0) result
2✔
64
    u1 = amplitude.ph
2✔
65

66
    hf = mp.reference_state
2✔
67
    d_oo = zeros_like(hf.foo)
2✔
68
    d_oo.set_mask("ii", 1)
2✔
69

70
    t2 = mp.t2(b.oovv)
2✔
71
    # TODO move to intermediates!
72
    # one-particle ISR(0) diffdm
73
    p1_oo = -einsum("ia,la->il", u1, u1).evaluate()
2✔
74

75
    # ISR(2) ISR intermediate (TODO Move to intermediates)
76
    ru1 = einsum("ijab,jb->ia", t2, u1).evaluate()
2✔
77
    # new ones
78
    ru1_ooov = einsum("kc,ijac->ijka", u1, t2).evaluate()
2✔
79

80
    dm.oovv += (
2✔
81
        # N^4: O^2V^2 / N^4: O^2V^2
82
        + 4.0 * (
83
            einsum("ib,ja->ijab", ru1, u1)
84
        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
85
        # N^5: O^3V^2 / N^4: O^2V^2
86
        + 2.0 * (
87
            einsum("ijka,kb->ijab", ru1_ooov, u1)
88
        ).antisymmetrise(2, 3)
89
        # N^5: O^3V^2 / N^4: O^2V^2
90
        - 2.0 * (
91
            einsum("jk,ikab->ijab", p1_oo, t2)
92
        ).antisymmetrise(0, 1)
93
    )
94

95
    return dm
2✔
96

97

98
def diffdm_isr1_2p(mp, amplitude, intermediates):
2✔
99
    dm = diffdm_isr1s_2p(mp, amplitude, intermediates)  # Get ISR(1)-s result
2✔
100
    u1 = amplitude.ph
2✔
101

102
    try:
2✔
103
        # ISR(1)-d
104
        check_doubles_amplitudes([b.o, b.o, b.v, b.v], amplitude)
2✔
105
        u2 = amplitude.pphh
2✔
106

107
        dm.ooov += (
2✔
108
            # N^5: O^3V^2 / N^4: O^2V^2
109
            - 2.0 * einsum("kb,ijab->ijka", u1, u2)
110
        )
111

112
        dm.ovvv += (
2✔
113
            # N^5: O^2V^3 / N^4: O^1V^3
114
            - 2.0 * einsum("ja,ijbc->iabc", u1, u2)
115
        )
NEW
116
    except ValueError:
×
117
        # no doubles contribution
NEW
118
        pass
×
119
    return dm
2✔
120

121

122
def diffdm_isr2_2p(mp, amplitude, intermediates):
2✔
123
    dm = diffdm_isr1_2p(mp, amplitude, intermediates)  # Get ISR(1) result
2✔
124
    check_doubles_amplitudes([b.o, b.o, b.v, b.v], amplitude)
2✔
125
    u1, u2 = amplitude.ph, amplitude.pphh
2✔
126
    hf = mp.reference_state
2✔
127
    d_oo = zeros_like(hf.foo)
2✔
128
    d_oo.set_mask("ii", 1)
2✔
129

130
    t2 = mp.t2(b.oovv)
2✔
131
    td2 = mp.td2(b.oovv)
2✔
132
    p0 = mp.mp2_diffdm
2✔
133

134
    dm.oooo += (
2✔
135
        # N^6: O^4V^2 / N^4: O^2V^2
136
        + 2.0 * einsum("ijab,klab->ijkl", u2, u2)
137
        # N^6: O^5V^1 / N^4: O^2V^2
138
        - 1.0 * einsum("klmc,ijmc->ijkl", einsum("mb,klbc->klmc", u1, t2),
139
                       einsum("ma,ijac->ijmc", u1, t2))
140
        + (
141
            # N^5: O^3V^2 / N^4: O^2V^2
142
            - 8.0 * einsum("ik,jl->ijkl", einsum("imab,kmab->ik", u2, u2), d_oo)
143
            # N^4: O^4 / N^4: O^4
144
            + 4.0 * einsum("il,jk->ijkl", einsum("ia,la->il", u1, u1), p0.oo)
145
            # N^6: O^5V^1 / N^4: O^2V^2
146
            + 4.0 * einsum("jlmc,ikmc->ijkl", einsum("lb,jmbc->jlmc", u1, t2),
147
                           einsum("ia,kmac->ikmc", u1, t2))
148
            # N^4: O^2V^2 / N^4: O^2V^2
149
            + 4.0 * einsum("il,jk->ijkl",
150
                           einsum("lc,ic->il", einsum("nb,lnbc->lc", u1, t2),
151
                                  einsum("ma,imac->ic", u1, t2)), d_oo)
152
            # N^5: O^3V^2 / N^4: O^2V^2
153
            + 4.0 * einsum("ik,jl->ijkl", einsum("kmnc,imnc->ik",
154
                                                 einsum("nb,kmbc->kmnc", u1, t2),
155
                                                 einsum("na,imac->imnc", u1, t2)),
156
                           d_oo)
157
            # N^5: O^3V^2 / N^4: O^2V^2
158
            + 2.0 * einsum("ik,jl->ijkl",
159
                           einsum("inbc,knbc->ik",
160
                                  einsum("mn,imbc->inbc",
161
                                         einsum("ia,la->il", u1, u1), t2), t2),
162
                           d_oo)
163
        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
164
        + (
165
            # N^5: O^3V^2 / N^4: O^2V^2
166
            + 4.0 * einsum("iklb,jb->ijkl",
167
                           einsum("ic,klbc->iklb", einsum("ma,imac->ic", u1, t2),
168
                                  t2), u1)
169
            # N^6: O^4V^2 / N^4: O^2V^2
170
            + 2.0 * einsum("jklm,im->ijkl",
171
                           einsum("jmbc,klbc->jklm", t2, t2),
172
                           einsum("ia,la->il", u1, u1))
173
        ).antisymmetrise(0, 1).symmetrise([(0, 2), (1, 3)])
174
        + (
175
            # N^4: O^4 / N^4: O^4
176
            + 4.0 * einsum("il,jk->ijkl", einsum("im,lm->il",
177
                                                 einsum("ia,la->il", u1, u1),
178
                                                 p0.oo), d_oo)
179
            # N^4: O^2V^2 / N^4: O^2V^2
180
            + 4.0 * einsum("ik,jl->ijkl",
181
                           einsum("kb,ib->ik",
182
                                  einsum("mc,kmbc->kb",
183
                                         einsum("na,mnac->mc", u1, t2), t2), u1),
184
                           d_oo)
185
        ).antisymmetrise(0, 1).antisymmetrise(2, 3).symmetrise([(0, 2), (1, 3)])
186
    )
187
    dm.ooov += (
2✔
188
        # N^6: O^4V^2 / N^4: O^2V^2
189
        + 1.0 * einsum("ijkl,la->ijka", einsum("klbc,ijbc->ijkl", u2, t2), u1)
190
        # N^5: O^3V^2 / N^4: O^2V^2
191
        + 2.0 * einsum("kb,ijab->ijka", einsum("lc,klbc->kb", u1, u2), t2)
192
        + (
193
            # N^4: O^2V^2 / N^4: O^2V^2
194
            - 4.0 * einsum("ja,ik->ijka", einsum("lb,jlab->ja", u1, u2), d_oo)
195
            # N^5: O^3V^2 / N^4: O^2V^2
196
            + 2.0 * einsum("jk,ia->ijka", einsum("klbc,jlbc->jk", u2, t2), u1)
197
            # N^6: O^4V^2 / N^4: O^2V^2
198
            - 4.0 * einsum("jklb,ilab->ijka", einsum("jc,klbc->jklb", u1, u2), t2)
199
            # N^5: O^3V^2 / N^4: O^2V^2
200
            + 2.0 * einsum("ja,ik->ijka",
201
                           einsum("jlmb,lmab->ja",
202
                                  einsum("jc,lmbc->jlmb", u1, u2), t2), d_oo)
203
            # N^4: O^2V^2 / N^4: O^2V^2
204
            - 4.0 * einsum("ia,jk->ijka",
205
                           einsum("lb,ilab->ia",
206
                                  einsum("mc,lmbc->lb", u1, u2), t2), d_oo)
207
            # N^5: O^3V^2 / N^4: O^2V^2
208
            + 2.0 * einsum("ia,jk->ijka",
209
                           einsum("il,la->ia",
210
                                  einsum("lmbc,imbc->il", u2, t2), u1), d_oo)
211
            # N^4: O^3V^1 / N^4: O^3V^1
212
            + 2.0 * einsum("jk,ia->ijka", einsum("kb,jb->jk", u1, p0.ov), u1)
213
            # N^4: O^3V^1 / N^4: O^3V^1
214
            + 2.0 * einsum("jk,ia->ijka", einsum("jb,kb->jk", u1, u1), p0.ov)
215
            # N^4: O^3V^1 / N^4: O^3V^1
216
            + 2.0 * einsum("ia,jk->ijka",
217
                           einsum("il,la->ia",
218
                                  einsum("lb,ib->il", u1, p0.ov), u1), d_oo)
219
            # N^4: O^3V^1 / N^4: O^3V^1
220
            + 2.0 * einsum("ia,jk->ijka",
221
                           einsum("il,la->ia", einsum("ia,la->il", u1, u1),
222
                                  p0.ov), d_oo)
223
        ).antisymmetrise(0, 1)
224
    )
225
    dm.oovv += (
2✔
226
        # N^4: O^2V^2 / N^4: O^2V^2
227
        + 4.0 * einsum("ib,ja->ijab",
228
                       einsum("kc,ikbc->ib", u1, td2),
229
                       u1).antisymmetrise(0, 1).antisymmetrise(2, 3)
230
        # N^5: O^3V^2 / N^4: O^2V^2
231
        + 2.0 * einsum("ijka,kb->ijab",
232
                       einsum("kc,ijac->ijka", u1, td2), u1).antisymmetrise(2, 3)
233
        # N^5: O^3V^2 / N^4: O^2V^2
234
        + 2.0 * einsum("jk,ikab->ijab", einsum("jc,kc->jk", u1, u1), td2)
235
    )
236
    dm.ovov += (
2✔
237
        # N^6: O^3V^3 / N^4: O^2V^2
238
        - 4.0 * einsum("jkac,ikbc->iajb", u2, u2)
239
        # N^5: O^2V^3 / N^4: O^2V^2
240
        + 2.0 * einsum("ab,ij->iajb", einsum("klac,klbc->ab", u2, u2), d_oo)
241
        # N^6: O^4V^2 / N^4: O^2V^2
242
        + 1.0 * einsum("iklb,jkla->iajb", einsum("ld,ikbd->iklb", u1, t2),
243
                       einsum("lc,jkac->jkla", u1, t2))
244
        # N^4: O^2V^2 / N^4: O^2V^2
245
        + 1.0 * einsum("ab,ij->iajb", einsum("ka,kb->ab", u1, u1), p0.oo)
246
        # N^4: O^2V^2 / N^4: O^2V^2
247
        - 1.0 * einsum("ij,ab->iajb", einsum("ic,jc->ij", u1, u1), p0.vv)
248
        # N^6: O^3V^3 / N^4: O^2V^2
249
        + 1.0 * einsum("jlac,ilbc->iajb",
250
                       einsum("kl,jkac->jlac", einsum("kd,ld->kl", u1, u1), t2), t2)
251
        # N^6: O^4V^2 / N^4: O^2V^2
252
        + 0.5 * einsum("ijla,lb->iajb",
253
                       einsum("ijkl,ka->ijla",
254
                              einsum("ikcd,jlcd->ijkl", t2, t2), u1), u1)
255
        # N^6: O^4V^2 / N^4: O^2V^2
256
        + 0.5 * einsum("jklb,ikla->iajb",
257
                       einsum("jd,klbd->jklb", u1, t2),
258
                       einsum("ic,klac->ikla", u1, t2))
259
        # N^4: O^2V^2 / N^4: O^2V^2
260
        - 1.0 * einsum("ib,ja->iajb",
261
                       einsum("kd,ikbd->ib", u1, t2), einsum("lc,jlac->ja", u1, t2))
262
        # N^5: O^2V^3 / N^4: O^2V^2
263
        + 1.0 * einsum("ab,ij->iajb",
264
                       einsum("lmad,lmbd->ab",
265
                              einsum("km,klad->lmad",
266
                                     einsum("kc,mc->km", u1, u1), t2), t2), d_oo)
267
        # N^4: O^2V^2 / N^4: O^2V^2
268
        - 1.0 * einsum("ab,ij->iajb",
269
                       einsum("lb,la->ab",
270
                              einsum("kd,klbd->lb", u1, t2),
271
                              einsum("mc,lmac->la", u1, t2)), d_oo)
272
        # N^5: O^3V^2 / N^4: O^2V^2
273
        - 0.5 * einsum("ab,ij->iajb",
274
                       einsum("klmb,klma->ab",
275
                              einsum("md,klbd->klmb", u1, t2),
276
                              einsum("mc,klac->klma", u1, t2)), d_oo)
277
        + (
278
            # N^4: O^2V^2 / N^4: O^2V^2
279
            + 1.0 * einsum("ib,ja->iajb", einsum("ic,bc->ib", u1, p0.vv), u1)
280
            # N^4: O^2V^2 / N^4: O^2V^2
281
            - 1.0 * einsum("ib,ja->iajb", einsum("kb,ik->ib", u1, p0.oo), u1)
282
            # N^5: O^3V^2 / N^4: O^2V^2
283
            + 2.0 * einsum("ijlb,la->iajb",
284
                           einsum("jc,ilbc->ijlb",
285
                                  einsum("kd,jkcd->jc", u1, t2), t2), u1)
286
            # N^5: O^3V^2 / N^4: O^2V^2
287
            + 2.0 * einsum("kb,ijka->iajb",
288
                           einsum("ld,klbd->kb", u1, t2),
289
                           einsum("ic,jkac->ijka", u1, t2))
290
            # N^6: O^4V^2 / N^4: O^2V^2
291
            - 2.0 * einsum("ijkb,ka->iajb",
292
                           einsum("jklc,ilbc->ijkb",
293
                                  einsum("kd,jlcd->jklc", u1, t2), t2), u1)
294
            # N^6: O^4V^2 / N^4: O^2V^2
295
            - 2.0 * einsum("ijlb,la->iajb",
296
                           einsum("ijkc,klbc->ijlb",
297
                                  einsum("id,jkcd->ijkc", u1, t2), t2), u1)
298
            # N^6: O^3V^3 / N^4: O^2V^2
299
            - 2.0 * einsum("ikbc,jkac->iajb",
300
                           einsum("il,klbc->ikbc",
301
                                  einsum("id,ld->il", u1, u1), t2), t2)
302
            # N^4: O^2V^2 / N^4: O^2V^2
303
            - 1.0 * einsum("ib,ja->iajb",
304
                           einsum("kc,ikbc->ib",
305
                                  einsum("ld,klcd->kc", u1, t2), t2), u1)
306
            # N^4: O^2V^2 / N^4: O^2V^2
307
            - 1.0 * einsum("ab,ij->iajb",
308
                           einsum("kb,ka->ab",
309
                                  einsum("kc,bc->kb", u1, p0.vv), u1), d_oo)
310
            # N^4: O^2V^2 / N^4: O^2V^2
311
            - 1.0 * einsum("ab,ij->iajb",
312
                           einsum("mb,ma->ab",
313
                                  einsum("ld,lmbd->mb",
314
                                         einsum("kc,klcd->ld", u1, t2),
315
                                         t2), u1), d_oo)
316
        ).symmetrise([(0, 2), (1, 3)])
317
    )
318
    dm.ovvv += (
2✔
319
        # N^6: O^3V^3 / N^4: O^1V^3
320
        + 1.0 * einsum("ijka,jkbc->iabc", einsum("id,jkad->ijka", u1, u2), t2)
321
        # N^5: O^2V^3 / N^4: O^1V^3
322
        + 2.0 * einsum("ja,ijbc->iabc", einsum("kd,jkad->ja", u1, u2), t2)
323
        + (
324
            # N^5: O^2V^3 / N^4: O^1V^3
325
            + 2.0 * einsum("ac,ib->iabc", einsum("jkad,jkcd->ac", u2, t2), u1)
326
            # N^6: O^3V^3 / N^4: O^1V^3
327
            - 4.0 * einsum("ikab,kc->iabc", einsum("jkad,ijbd->ikab", u2, t2), u1)
328
            # N^4: O^1V^3 / N^4: O^1V^3
329
            + 2.0 * einsum("ac,ib->iabc", einsum("ja,jc->ac", u1, p0.ov), u1)
330
            # N^4: O^1V^3 / N^4: O^1V^3
331
            + 2.0 * einsum("ac,ib->iabc", einsum("ja,jc->ac", u1, u1), p0.ov)
332
        ).antisymmetrise(2, 3)
333
    )
334
    dm.vvvv += (
2✔
335
        # N^6: O^2V^4 / N^4: V^4
336
        + 2 * einsum("ijab,ijcd->abcd", u2, u2)
337
        # N^6: O^2V^4 / N^4: V^4
338
        - 1 * einsum("jkab,jkcd->abcd",
339
                     einsum("ij,ikab->jkab", einsum("ie,je->ij", u1, u1), t2), t2)
340
        + (
341
            # N^4: V^4 / N^4: V^4
342
            + 4.0 * einsum("ac,bd->abcd", einsum("ia,ic->ac", u1, u1), p0.vv)
343
            # N^6: O^3V^3 / N^4: V^4
344
            + 4.0 * einsum("jabc,jd->abcd",
345
                           einsum("ijbc,ia->jabc",
346
                                  einsum("jkbe,ikce->ijbc", t2, t2), u1), u1)
347
        ).antisymmetrise(0, 1).antisymmetrise(2, 3)
348
        + (
349
            # N^5: O^1V^4 / N^4: V^4
350
            + 4.0 * einsum("ka,kbcd->abcd",
351
                           einsum("ie,ikae->ka", u1, t2),
352
                           einsum("jb,jkcd->kbcd", u1, t2))
353
            # N^6: O^3V^3 / N^4: V^4
354
            + 2.0 * einsum("ibcd,ia->abcd",
355
                           einsum("ijkb,jkcd->ibcd",
356
                                  einsum("ie,jkbe->ijkb", u1, t2), t2), u1)
357
        ).antisymmetrise(0, 1).symmetrise([(0, 2), (1, 3)])
358
    )
359
    return dm
2✔
360

361

362
# dict controlling the dispatch of the state_diffdm function
363
DISPATCH = {
2✔
364
    "isr0": diffdm_isr0_2p,
365
    "isr1s": diffdm_isr1s_2p,
366
    "isr1": diffdm_isr1_2p,
367
    "isr2": diffdm_isr2_2p,
368
}
369

370

371
def state_diffdm_2p(method, ground_state, amplitude, intermediates=None):
2✔
372
    """
373
    Compute the two-particle difference density matrix of an excited state
374
    in the MO basis.
375

376
    Parameters
377
    ----------
378
    method : str, IsrMethod
379
        The method to use for the computation (e.g. "isr2")
380
    ground_state : LazyMp
381
        The ground state upon which the excitation was based
382
    amplitude : AmplitudeVector
383
        The amplitude vector
384
    intermediates : adcc.Intermediates
385
        Intermediates from the ADC calculation to reuse
386
    """
387
    if not isinstance(method, IsrMethod):
2!
NEW
388
        method = IsrMethod(method)
×
389
    if not isinstance(ground_state, LazyMp):
2!
390
        raise TypeError("ground_state should be a LazyMp object.")
×
391
    if not isinstance(amplitude, AmplitudeVector):
2!
392
        raise TypeError("amplitude should be an AmplitudeVector object.")
×
393
    if intermediates is None:
2✔
394
        intermediates = Intermediates(ground_state)
2✔
395

396
    if method.name not in DISPATCH:
2!
397
        raise NotImplementedError("state_diffdm_2p is not implemented "
×
398
                                  f"for {method.name}.")
399
    else:
400
        ret = DISPATCH[method.name](ground_state, amplitude, intermediates)
2✔
401
        return ret.evaluate()
2✔
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