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Add observable dynamic mode decomposition#392

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v-boqinzhang wants to merge 38 commits intomainfrom
gh-feature/odmd
Draft

Add observable dynamic mode decomposition#392
v-boqinzhang wants to merge 38 commits intomainfrom
gh-feature/odmd

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@v-boqinzhang v-boqinzhang commented Mar 5, 2026

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Copilot AI review requested due to automatic review settings March 5, 2026 22:22
@v-boqinzhang v-boqinzhang marked this pull request as draft March 5, 2026 22:22
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Pull request overview

Adds an Observable Dynamic Mode Decomposition (ODMD) phase-estimation implementation that measures overlap observables via Hadamard tests and classically extracts an energy estimate by building/diagonalizing a DMD system matrix.

Changes:

  • Introduces DynamicModeDecomposition and settings, including Hankel matrix construction + iterative rank growth.
  • Adds circuit construction and measurement routines (real/imag Hadamard tests) to gather ODMD observables.
  • Produces a QpeResult from the estimated phase fraction.

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github-actions bot commented Mar 5, 2026 •
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📊 Coverage Summary

Component Coverage
C++ Library 78%
Python Package 87%
Pybind11 Bindings 89%

Detailed Coverage Reports

C++ Coverage Details 
------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: cpp
------------------------------------------------------------------------------
File                                       Lines    Exec  Cover   Missing
------------------------------------------------------------------------------
include/qdk/chemistry/algorithms/active_space.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/algorithm.hpp
                                              60      55    91%   187,209,211-212,270
include/qdk/chemistry/algorithms/dynamical_correlation_calculator.hpp
                                               7       6    85%   115
include/qdk/chemistry/algorithms/hamiltonian.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/localization.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/mc.hpp       18      18   100%
include/qdk/chemistry/algorithms/mcscf.hpp
                                               6       6   100%
include/qdk/chemistry/algorithms/pmc.hpp       9       8    88%   186
include/qdk/chemistry/algorithms/scf.hpp      13      12    92%   23
include/qdk/chemistry/algorithms/stability.hpp
                                               5       4    80%   131
include/qdk/chemistry/data/ansatz.hpp          3       3   100%
include/qdk/chemistry/data/basis_set.hpp      35      30    85%   108-109,112,114,319
include/qdk/chemistry/data/configuration.hpp
                                              32      30    93%   71,119
include/qdk/chemistry/data/configuration_set.hpp
                                               3       2    66%   35
include/qdk/chemistry/data/data_class.hpp
                                               4       4   100%
include/qdk/chemistry/data/element_data.hpp
                                              18      18   100%
include/qdk/chemistry/data/hamiltonian.hpp
                                              12      12   100%
include/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.hpp
                                               1       1   100%
include/qdk/chemistry/data/hamiltonian_containers/cholesky.hpp
                                               1       1   100%
include/qdk/chemistry/data/hamiltonian_containers/sparse.hpp
                                               1       1   100%
include/qdk/chemistry/data/lattice_graph.hpp
                                               3       1    33%   324-325
include/qdk/chemistry/data/orbitals.hpp        6       6   100%
include/qdk/chemistry/data/pauli_operator.hpp
                                              88      83    94%   1203,1227,1262,1274,1288
include/qdk/chemistry/data/settings.hpp       90      68    75%   180-181,311,353,488,857,864,866,881-882,886-888,892-893,895-897,899-900,989,993
include/qdk/chemistry/data/stability_result.hpp
                                              38      38   100%
include/qdk/chemistry/data/structure.hpp       8       8   100%
include/qdk/chemistry/data/wavefunction.hpp
                                              25      19    76%   496,502,510-512,673
include/qdk/chemistry/data/wavefunction_containers/cas.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/cc.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/mp2.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/sci.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/sd.hpp
                                               1       1   100%
include/qdk/chemistry/utils/hash.hpp           4       4   100%
include/qdk/chemistry/utils/logger.hpp        41      35    85%   223-224,226,233-234,236
include/qdk/chemistry/utils/model_hamiltonians.hpp
                                             128     122    95%   59-60,89-90,143,147
include/qdk/chemistry/utils/string_utils.hpp
                                              11      10    90%   41
src/qdk/chemistry/algorithms/active_space.cpp
                                             232     142    61%   35-36,40-41,45-46,116-118,143-145,147,151-154,156-159,162-163,165-168,173-174,176-179,182-184,187-189,191,194-196,218,220,224,226-229,231-232,236-239,241,243,246-249,251,253,255-256,277-278,307,310,342,347-348,350-353,355-357,359-360,363,367,369-371,413,415,417
src/qdk/chemistry/algorithms/dynamical_correlation_calculator.cpp
                                               8       8   100%
src/qdk/chemistry/algorithms/hamiltonian.cpp
                                              14      14   100%
src/qdk/chemistry/algorithms/localization.cpp
                                              15      15   100%
src/qdk/chemistry/algorithms/mc.cpp           11      11   100%
src/qdk/chemistry/algorithms/microsoft/active_space/autocas_active_space.cpp
                                              80      78    97%   103,133
src/qdk/chemistry/algorithms/microsoft/active_space/autocas_active_space.hpp
                                              16      16   100%
src/qdk/chemistry/algorithms/microsoft/active_space/entropy_active_space.cpp
                                              41      41   100%
src/qdk/chemistry/algorithms/microsoft/active_space/entropy_active_space.hpp
                                              10      10   100%
src/qdk/chemistry/algorithms/microsoft/active_space/occupation_active_space.cpp
                                              60      54    90%   46,48,81,83,101-102
src/qdk/chemistry/algorithms/microsoft/active_space/occupation_active_space.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/active_space/valence_active_space.cpp
                                              75      63    84%   34,36,68-69,76-77,104-105,120-121,124-125
src/qdk/chemistry/algorithms/microsoft/active_space/valence_active_space.hpp
                                               9       9   100%
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.cpp
                                             467     422    90%   98,102,420,439,442-443,462,473,476-477,507-508,557-558,564-566,573-574,581-582,613,616-617,632,640,642-644,795,797,809,814,828,835,898,903-904,906-907,1010,1016-1017,1020-1021
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/hamiltonian.cpp
                                             247     230    93%   46-47,53-55,62-63,105-106,165-166,293,295,306,318,380,488
src/qdk/chemistry/algorithms/microsoft/hamiltonian.hpp
                                              10      10   100%
src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.cpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.hpp
                                               8       8   100%
src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.cpp
                                              79      74    93%   44,81,83,104,106
src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.hpp
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.cpp
                                             169     160    94%   26,34,41,43,47,49,246,329,332
src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/localization/vvhv.cpp
                                             646     574    88%   336,338-339,452-453,476,534,695,739,741,746,762-765,768,778-781,784,819-821,827-831,859-862,865,887,889-891,968-972,1018-1022,1040-1043,1047-1050,1052-1054,1057,1131,1194-1196,1225,1267,1286,1289,1293,1295,1300-1301
src/qdk/chemistry/algorithms/microsoft/localization/vvhv.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/macis_asci.cpp
                                              56      53    94%   51,144,146
src/qdk/chemistry/algorithms/microsoft/macis_asci.hpp
                                              61      61   100%
src/qdk/chemistry/algorithms/microsoft/macis_base.cpp
                                              74      58    78%   29-31,41,46,98-99,102,106-107,110-112,119-121
src/qdk/chemistry/algorithms/microsoft/macis_base.hpp
                                              87      64    73%   62-67,69,178-180,182,185,187,190-192,194-196,198-200,202
src/qdk/chemistry/algorithms/microsoft/macis_cas.cpp
                                              45      42    93%   47,109,111
src/qdk/chemistry/algorithms/microsoft/macis_cas.hpp
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/macis_pmc.cpp
                                              82      80    97%   114,153
src/qdk/chemistry/algorithms/microsoft/macis_pmc.hpp
                                              16      16   100%
src/qdk/chemistry/algorithms/microsoft/mp2.cpp
                                             204     186    91%   33,78,82-83,93-94,97,101-102,149-150,153-154,164-165,168,172-173
src/qdk/chemistry/algorithms/microsoft/mp2.hpp
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf.cpp
                                             272     255    93%   101-102,132-133,141,143,197,244,319,351,356,358,384-386,405,476
src/qdk/chemistry/algorithms/microsoft/scf.hpp
                                              19      19   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/basis_set.h
                                               9       8    88%   134
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/enums.h
                                              16       0     0%   38-39,48-49,54-59,70-75
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/eri.h
                                              15      12    80%   46-47,49
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/exc.h
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/moeri.h
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/molecule.h
                                               1       1   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/eri/eri_multiplexer.h
                                               6       3    50%   126-127,135
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/cache.h
                                              27      26    96%   44
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/class_registry.h
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_registry.h
                                               6       5    83%   39
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_util.h
                                              21      21   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/int1e.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/singleton.h
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/core/basis_set.cpp
                                             361     279    77%   33-34,92-93,97-98,146,150-154,157-161,172,183-184,188,190-191,197-198,201-206,210,212-215,217,219,223,225-226,228-229,231,248,257,265-266,313-314,335,337,342-343,345-346,348,401,406-407,415,436,458,460-461,463-465,478,480,482-485,487,490,493-494,542,544,548-549
src/qdk/chemistry/algorithms/microsoft/scf/src/core/scf.cpp
                                               7       7   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri.cpp
                                              36      29    80%   58-60,65-66,89-90
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_df_base.cpp
                                              34      32    94%   29-30
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_df_base.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_multiplexer.cpp
                                              61      37    60%   16-17,26-29,40,46-49,52-55,79,81,83-85,87-88,91,93
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore.cpp
                                              42      29    69%   40,42,44,66,68,70-72,74-75,77-79
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore_impl.cpp
                                              96      88    91%   44,136,138,235,237,239,287,289
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore_impl_df.cpp
                                             102      60    58%   86-87,89,203,205,207-214,216-221,224,227-233,236,253,256,263-264,286,291,305-306,309,320-321,323-324,326
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/LIBINT2_DIRECT/libint2_direct.cpp
                                             182     169    92%   268,606,608,610,908,910-913,916,918-920
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/moeri.cpp
                                              36      34    94%   32-33
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/schwarz.cpp
                                              33      13    39%   80-81,83-88,90-93,95-98,101-102,104,106
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/SNK/snk.cpp
                                              66       0     0%   36,58-60,62-65,67,69-70,72,98,100,102-104,107-110,114-116,119-121,124-127,146,148,150,167-168,170,187,191,193-194,200-201,203,205-207,209,212,214,216-218,221,223,225-227,230,232,234-235,239-240,242-243
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/exc.cpp
                                              16      14    87%   42-43
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc.cpp
                                              34      25    73%   42,46-47,50-52,54,56,67
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc_impl.cpp
                                             229     163    71%   79,119,160-161,249-258,260,262-270,352-353,360-364,366,368-377,380-381,383-384,387-389,396,398-399,405-409,411,413-417,419-420,426
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/cpscf.cpp
                                             234     232    99%   232,237
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/guess.cpp
                                              63      63   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/ks_impl.cpp
                                              81      63    77%   73,75-82,140,155-158,160-161,171-172
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.cpp
                                             547     414    75%   73,101,116,122,168-169,185-186,329-330,339-342,467,471,551,588,607-609,676,715-716,720-721,730-735,745,749-752,754-761,774-778,780-783,785-786,793-794,796-801,803-808,810,818-821,831-832,843-845,859-864,867-870,873,876,878,977-979,982,984,988-989,991-995,997-1000,1002-1003,1007,1009,1011-1019,1022-1025,1028-1030,1032,1034,1053,1055
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.h
                                              21      16    76%   98-100,113,161
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_solver.cpp
                                              82      54    65%   35,37,51,55-59,66,68,90,92-93,101-103,111-113,126-128,131-133,141-143
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/soad.cpp
                                              15       0     0%   189,192-204,208
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/asahf.cpp
                                             286     275    96%   49,51,68-69,101,271,464-465,506,530-531
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/diis.cpp
                                             278     259    93%   147,149,158-159,228,234,241,246,268-269,286,486-489,511,520,528,536
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/diis_gdm.cpp
                                              36      36   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/gdm.cpp
                                             401     366    91%   226,249,272,443-446,449-452,478-482,487,518-522,664,667-673,805,809,899,903,905
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/line_search.h
                                              63      62    98%   60
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/scf_algorithm.cpp
                                             143     130    90%   63,71-73,75,85-88,175-176,205,264
src/qdk/chemistry/algorithms/microsoft/scf/src/util/gauxc_util.cpp
                                              85      20    23%   26-31,34-43,48-49,52-59,63-66,68,70,72-74,81-88,92-99,106-111,115-118,122-123,134-135
src/qdk/chemistry/algorithms/microsoft/scf/src/util/int1e.cpp
                                             336     226    67%   206-209,211,243,288,290-296,298-303,305-311,314-315,326,328-329,569,592,622,699,702-703,705,713,755,757-758,762-771,780,782-783,787-796,805,807-808,812-824,826-829,838,941-942,946-954,956-962,964-967,976
src/qdk/chemistry/algorithms/microsoft/scf/src/util/libint2_util.cpp
                                             181      91    50%   39,42-45,47,49-51,53-54,58-60,64-66,72,74,76-79,81-82,85-91,94-95,97-102,104-107,109-119,125-126,477,483-490,492-495,497,499,503-504,506,560,562,566-569,571-573,576,580-582,584,627
src/qdk/chemistry/algorithms/microsoft/scf/src/util/matrix_exp.cpp
                                              53      53   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/mpi_vars.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi.h
                                              12      12   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi_gmres.h
                                             202     168    83%   53-55,176,183,185-188,190-194,196,198,202,205,209,212,217-218,221,223,290,293-294,298,481-482,493,522-523,589
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/linalg.h
                                              40      40   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/timer.h
                                              29      29   100%
src/qdk/chemistry/algorithms/microsoft/stability.cpp
                                             317     294    92%   191-192,321-323,411,413,430,433-442,446,448,452,454,493
src/qdk/chemistry/algorithms/microsoft/stability.hpp
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/utils.cpp
                                             248     171    69%   45-46,52,54,111-112,123-124,126-127,133,135,138-139,141,143-147,150-151,182,184,186,190-191,195,198-205,207-209,211,214-218,220-225,227-229,231,234-235,237,240-245,251,253-255,258-262,387-388,427,429
src/qdk/chemistry/algorithms/pmc.cpp           8       8   100%
src/qdk/chemistry/algorithms/scf.cpp           7       7   100%
src/qdk/chemistry/algorithms/stability.cpp
                                               6       6   100%
src/qdk/chemistry/data/ansatz.cpp            553     380    68%   26,36,39,46-48,50-51,53,55-56,58-60,62,69,84,99,104-105,107-108,115,120,122,148,150,207,209,280,295,297,302-303,336-340,345,347,357,359,362,364,374,376,379,381,394,396,401,403-404,410,412,417,419-420,434,436,441,443-444,449,451,456,458-459,461-462,464,468-469,471-472,474-475,477-478,480-484,486-487,489,492,495-500,502-503,506-508,510,513,515-516,549,559,569,579,601,608,612,626,630-631,641,651-652,659,668,684-687,690-691,694-696,698-699,701-703,719,727,744-747,782-783,792-793,804,812-813,824,835-836,843,852,869-872,875-876,879-881,883-884,886-888,894-895,906-907,931-934
src/qdk/chemistry/data/basis_set.cpp        1438    1250    86%   31,38,70,91-92,221,225,259-260,276-277,326-327,341,361,387,402,433,460,493,506-507,513-514,529-530,545-546,565,568-569,615,618-620,648,651-653,719,761,785,814,845,881,914,936,966,1006,1023,1032,1050,1067,1079,1090,1180-1181,1235,1249,1262,1276,1291,1298,1308,1310,1317,1331-1332,1465,1522-1523,1537-1539,1541-1542,1548-1551,1560-1561,1727,1791-1792,1805-1806,1906,1914,1926,1962-1966,1968-1970,1973-1977,2010,2024-2028,2031-2040,2042-2045,2047-2051,2053-2055,2058-2061,2065-2066,2068,2070-2074,2077-2078,2082-2086,2090-2092,2098-2101,2103-2105,2108,2110,2112,2132-2133,2142-2143,2151-2153,2160-2161,2181-2182,2184,2201-2203,2268-2269,2271-2276,2282,2390
src/qdk/chemistry/data/configuration.cpp     279     171    61%   67,167,170,172-173,176-177,179-180,183-184,186,190,194-195,204,210,236-238,266-268,271-272,274-283,285,287,289-292,294-295,297,299-300,302-304,307-308,310-311,313,315-316,318-325,327,329,331-334,336-337,341-342,344-348,351-352,354-355,358-359,361-368,370-371,373-381,421-422,432,434
src/qdk/chemistry/data/configuration_set.cpp
                                             328     209    63%   33-34,85-87,90-92,234,247,272-277,287-288,331-333,350-354,356,376-377,400-402,421,425,427,429,431-434,436-437,439,441-442,444-447,450-451,453-455,458-463,465-466,468-478,480,482,484-487,489-490,494-495,497-501,503,506-508,510-514,517-524,526-527,529-540
src/qdk/chemistry/data/filename_utils.hpp
                                              44      26    59%   30-33,35-36,51-53,72-75,77-78,93-95
src/qdk/chemistry/data/hamiltonian.cpp       484     335    69%   39,44-45,66,71-72,80,93,95-97,100-102,106-113,130,138,158-160,192-193,211-215,230-234,239,241,247,249,267,269-272,298-311,313,316-317,320-323,325-328,331-334,336-339,343-346,348-351,354-358,360-363,365-368,370-373,376-377,383,397,406-407,425,428-429,461,474,486,499,512,525,532,551,569,576,583,590-592,598,609-610,630-631,647-648,656-657,682-686,715,717-718,781-783
src/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.cpp
                                             493     428    86%   38-39,67-68,98,110,128-129,156,163,169-171,204-205,213,282,315,355,359,367,379,391,397-398,429,438,443-444,449-450,468,476,483-490,493-500,520-522,603-604,613-614,640,662,727-728,742,754,757,762,765
src/qdk/chemistry/data/hamiltonian_containers/cholesky.cpp
                                             243     173    71%   62-67,98,102,110,122,134,140-141,169-170,172,181,186-187,192-193,206-207,210-213,219,235-242,245-252,265,268,272-274,302-303,312-313,339,361,378,388-390,392-394,400-401,407-408,425,428,432-433
src/qdk/chemistry/data/hamiltonian_containers/sparse.cpp
                                             393     344    87%   89,103,153-155,212,232-235,260-263,364-366,398,435-441,443,471-479,481,484,487-488,494-497,506-507,512,598,607,622
src/qdk/chemistry/data/hdf5_error_handling.hpp
                                              10       3    30%   20-21,23,25-26,28-29
src/qdk/chemistry/data/hdf5_serialization.cpp
                                             240     119    49%   13,15-22,24,26-32,34,36-44,46,48-56,65-67,69-71,73-74,77-79,82-85,95,98,106-109,111-113,115-116,119-121,124-127,138,141,143-150,153-160,238-240,249-251,253-255,258-260,277-280,282-286,288-289,308-310,312-316,318-319
src/qdk/chemistry/data/json_serialization.cpp
                                             177      86    48%   29,38,45-47,57,64-68,70-71,83,90-92,94-98,100,102-103,105,114,120-121,128-129,131,133-134,136-139,141,143-146,148-149,152-153,155,163-164,173,178-179,188-189,196,201,210,212,214,216-217,219-222,225-229,231-236,246-249,252-256,260-264
src/qdk/chemistry/data/lattice_graph.cpp     408     191    46%   33-36,47-50,68,70-71,73-76,78,80-81,83-86,135,161,164,167,209,212,215,267,270,273,318,321,324,394-395,397-404,406,408,410-413,415-416,418,420-421,424-428,432-437,439-440,442-444,446-448,450,452-453,455-456,459-461,464-467,470-472,474-482,486-493,495-496,498-505,507,509,511-514,516-517,521-522,524-528,530-533,535-536,538-539,541-542,544-545,548-549,551-560,562,564-569,571-572,574-579,581-582,584-592,594-596,599-601,603-605,607-610,612-613,615,617-628,630,633-638
src/qdk/chemistry/data/orbitals.cpp         1177     913    77%   106-107,128,144-145,151-152,156-157,178,180,220-221,237,251,292,307,321,363,373,377,400,403,405-406,409-413,416-417,421-424,426-427,429,431,433-434,437-440,443,447,449,453,455,457-458,461-467,470-471,474-475,477-478,480,482,484-485,488-492,495,498,500,563-567,570-571,573-574,576-577,580-581,584,586,589-590,592-593,595-596,599-601,604,606,609-610,612-613,615-616,619-620,623,625,665,668,691,759,770,776,781,808,818,862-866,904,917,929,942,962,980,989,1065-1068,1083-1084,1109-1113,1121-1122,1157,1181-1182,1191-1192,1198-1199,1205-1206,1208-1209,1212-1213,1215-1216,1229,1231-1232,1236-1237,1243,1285-1286,1314,1320,1364-1368,1396-1397,1399-1403,1406,1409,1411,1414,1416,1419,1421-1423,1425-1427,1430-1432,1434-1436,1438-1441,1460-1462,1465-1467,1470-1472,1534-1535,1564-1566,1581-1583,1617-1618,1630-1631,1789-1793,1806-1807,1810,1813-1814,1817-1819,1821,1860,1897,1912-1914,1963-1964,1999-2000,2006-2007,2013-2014,2016-2017,2020-2021,2023-2024,2031,2047-2048
src/qdk/chemistry/data/pauli_operator.cpp
                                             756     683    90%   60,63,87-88,190,202-203,224,397,407,421-423,517,555-557,559-561,577-579,581-583,606,609,721,806,818,820-821,855,860-862,877,882-884,912,938-942,944,946,951,956,996,1014-1016,1029,1036-1037,1039-1044,1062,1073-1076,1202,1222,1300,1343
src/qdk/chemistry/data/settings.cpp         1106     556    50%   23,27,55-64,66-81,88-93,96-99,101-105,107-111,113,115-118,120-125,127-131,133-143,147-156,169,173,210,222-225,227-229,232-236,238-239,241-243,245-246,248-249,292-293,296,311,342-343,346-348,350-355,357,359-364,367,387-391,394-395,398,400,406,408,410,414,416,420,464-465,467,469,471-472,474-477,481-482,484-486,489-490,494-496,499-501,505,507,510-515,520-524,526-536,538-541,543-547,549-552,556,560-563,567-571,575-578,581-585,587-588,590,592-595,597-599,601-602,604-606,608,610-612,614-618,621-625,627,629-631,633-635,637-641,644-648,650,652-654,657-659,661,664-666,669-670,673-680,682-683,685-686,689-690,692-698,701-707,711,714-715,718-719,722-723,726-727,730-734,736,738,740-741,743-746,748-749,751-752,754-757,759-760,762,764-767,770,772-775,779-784,788-789,791,793-796,800,803-804,817,823,826,833,836,844,848,865,869-870,887-890,899,902,974-975,987,989,1137,1139-1142,1145,1147-1148,1154-1155,1158-1163,1165,1169,1171,1176,1180-1182,1188,1192,1195-1196,1201,1203-1205,1209,1254,1261,1279,1330-1332,1362,1368-1371,1393-1394,1429-1430,1432,1461-1463,1482-1487,1513-1515,1517,1519-1520,1523-1525,1527-1529,1535,1556-1563,1566-1569,1625,1653,1668-1670,1674-1684,1686-1691,1693-1695,1697-1703,1705-1707,1709,1711,1713-1717,1719-1723,1725-1727,1729-1730,1732-1739,1741-1750,1752-1754,1756-1758,1774
src/qdk/chemistry/data/stability_result.cpp
                                             317     292    92%   25,32,42,176,213,218,271,281,299,315,344,346,350,356,379,419,421,425,451,458,503-507
src/qdk/chemistry/data/structure.cpp         761     703    92%   86,101,115-116,127,140,159,176-177,204,245-246,295,479,492,512,530,649,665,802,816,964-966,974-975,985,995-996,1018-1019,1027,1055-1057,1063,1076,1122-1123,1126,1132-1135,1138-1147,1151-1153,1156
src/qdk/chemistry/data/wavefunction.cpp     1315    1133    86%   45,65,171,174,182-184,265-266,282,303-306,308-311,314,332-337,340,382,413,450,463,483,488,504-505,526,543,546,569,572,575-584,615-621,623-625,727-736,833-837,932-934,979,993,1006,1008,1013,1015,1037-1038,1097,1099-1100,1114,1116,1119-1120,1141-1144,1146,1181,1183-1184,1209,1226,1352,1451-1454,1482,1489,1495,1502,1518,1524-1526,1532,1543,1573-1574,1589-1590,1597-1598,1618,1623-1624,1630,1641,1677,1787-1788,1798-1799,1826,1852-1853,1883-1884,1956,1958,1961-1962,1970-1972,1990-1992,1994-1995,2001-2004,2007-2017,2019-2020,2022-2025,2028-2031,2033-2035,2037-2038,2040-2041
src/qdk/chemistry/data/wavefunction_containers/cas.cpp
                                             252     199    79%   76-77,79-82,84-85,87-88,90,92-93,95-96,98-99,101,116,161-162,166,168,172,174,178-179,191-193,199,201-204,207-210,227-228,231-232,337-339,359,377-378,387,398,421-422
src/qdk/chemistry/data/wavefunction_containers/cc.cpp
                                             878     525    59%   48,52,57,59,62,66,71-72,74-77,79,87-88,122-127,153-160,169-175,203-204,206-220,222-224,226-228,231,233-234,250,258-259,261,267,277,287,299,319,324,326-328,331-334,337,339-340,343,345-349,351-352,354-355,358-359,381-383,385-387,389-391,393-395,397-399,425,432,463-466,528-529,595-596,599,601,603,606-607,609-610,612,615,617-620,622-624,627-628,630,633,637,639-640,643,687,696-697,699,705-706,708-709,716,728,737-738,747-748,754,790,800,810,820,830,841,940-950,952-956,969-979,981,983-985,1058-1069,1071-1083,1085-1091,1093-1100,1115-1126,1128-1140,1142-1148,1150-1156,1171-1181,1183-1195,1197-1200,1202,1204-1207,1223-1232,1234-1246,1248-1251,1253-1257,1322-1324,1326-1327,1330,1332-1333,1335,1337-1338,1342-1344
src/qdk/chemistry/data/wavefunction_containers/mp2.cpp
                                             626     433    69%   32,36,40-41,45-47,60-62,78,85,110,139,150-151,177-178,226-227,241,311,316,318-320,323-325,328-331,334-339,341-347,349-351,372,435-436,466-467,475,488-490,492,496-498,500,533,542-543,545,551-552,554-555,562,574,583-584,604,621-622,625-626,629,631-637,639-642,644,646,648,650-656,658-661,663,665,667,669-675,677-680,682,686-695,701-710,716-725,732-734,736-737,741,743-744,746-748,752-755,757,923,929,931,962-963,966-967,971,973,1004,1021,1055,1079,1081,1086,1090-1100
src/qdk/chemistry/data/wavefunction_containers/sci.cpp
                                             213     176    82%   78-79,81-84,86-87,89-90,92,94-95,97-98,100-101,103,117,151,153,155-156,166-167,170-171,260-262,282,300-301,310,321,344-345
src/qdk/chemistry/data/wavefunction_containers/sd.cpp
                                             399     336    84%   17,42-46,54,56-60,111,113,118,120,136-137,140,143-144,156,158,161-162,200,202,205-206,275,277,280-282,309,311,314,316,369,371,467,497-498,501,511-512,515,562,571,577,591,599-602,646-647,664-665,683-684,694-695
src/qdk/chemistry/utils/logger.cpp            98      93    94%   184-186,205,250
src/qdk/chemistry/utils/orbital_rotation.cpp
                                              93      56    60%   60-62,140-142,145,149-150,152,154-155,176,178,180,182,185-186,188,192-193,196-197,200,202-203,205,208-211,214,218-219,221,223-224
src/qdk/chemistry/utils/valence_space.cpp
                                              43      37    86%   60-63,79,83
------------------------------------------------------------------------------
TOTAL                                      22232   17493    78%
------------------------------------------------------------------------------
Python Coverage Details 
src/qdk_chemistry/data/time_evolution/__init__.py                                                    0      0   100%
src/qdk_chemistry/data/time_evolution/base.py                                                       40     12    70%
src/qdk_chemistry/data/time_evolution/containers/__init__.py                                         0      0   100%
src/qdk_chemistry/data/time_evolution/containers/base.py                                            26      0   100%
src/qdk_chemistry/data/time_evolution/containers/pauli_product_formula.py                           93      4    96%
src/qdk_chemistry/data/time_evolution/controlled_time_evolution.py                                  46      8    83%
src/qdk_chemistry/definitions.py                                                                     8      0   100%
src/qdk_chemistry/plugins/__init__.py                                                                0      0   100%
src/qdk_chemistry/plugins/openfermion/__init__.py                                                   19      0   100%
src/qdk_chemistry/plugins/openfermion/conversion.py                                                 78     22    72%
src/qdk_chemistry/plugins/openfermion/qubit_mapper.py                                               63      1    98%
src/qdk_chemistry/plugins/pyscf/__init__.py                                                         18      0   100%
src/qdk_chemistry/plugins/pyscf/active_space_avas.py                                                77      7    91%
src/qdk_chemistry/plugins/pyscf/conversion.py                                                      264     16    94%
src/qdk_chemistry/plugins/pyscf/coupled_cluster.py                                                 101     27    73%
src/qdk_chemistry/plugins/pyscf/localization.py                                                     72      8    89%
src/qdk_chemistry/plugins/pyscf/mcscf.py                                                           123     15    88%
src/qdk_chemistry/plugins/pyscf/scf_solver.py                                                      102      5    95%
src/qdk_chemistry/plugins/pyscf/stability.py                                                       154      2    99%
src/qdk_chemistry/plugins/qiskit/__init__.py                                                        45      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/__init__.py                                                0      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/circuit.py                                               130      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/noise_model.py                                            15      1    93%
src/qdk_chemistry/plugins/qiskit/_interop/qir.py                                                    83     23    72%
src/qdk_chemistry/plugins/qiskit/_interop/transpiler.py                                            139      6    96%
src/qdk_chemistry/plugins/qiskit/circuit_executor.py                                                38      0   100%
src/qdk_chemistry/plugins/qiskit/conversion.py                                                      31      0   100%
src/qdk_chemistry/plugins/qiskit/energy_estimator.py                                                69      1    99%
src/qdk_chemistry/plugins/qiskit/qubit_mapper.py                                                    36      1    97%
src/qdk_chemistry/plugins/qiskit/regular_isometry.py                                                40      0   100%
src/qdk_chemistry/plugins/qiskit/standard_phase_estimation.py                                       69      4    94%
src/qdk_chemistry/utils/__init__.py                                                                  4      0   100%
src/qdk_chemistry/utils/cubegen.py                                                                  54     54     0%
src/qdk_chemistry/utils/enum.py                                                                     23      3    87%
src/qdk_chemistry/utils/model_hamiltonians.py                                                       43      1    98%
src/qdk_chemistry/utils/pauli_commutation.py                                                        83      4    95%
src/qdk_chemistry/utils/phase.py                                                                    39      1    97%
src/qdk_chemistry/utils/qsharp/__init__.py                                                          17      0   100%
src/qdk_chemistry/utils/telemetry.py                                                               142     87    39%
src/qdk_chemistry/utils/telemetry_events.py                                                         59     48    19%
src/qdk_chemistry/utils/wavefunction.py                                                             57     57     0%
--------------------------------------------------------------------------------------------------------------------
TOTAL                                                                                             5470    708    87%
Coverage HTML written to dir ../coverage-reports/python_coverage_html
Coverage XML written to file ../coverage-reports/python_coverage.xml
=========================== short test summary info ============================
SKIPPED [1] tests/test_sample_workflow.py:219: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_sample_workflow.py:236: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_sample_workflow_rdkit.py:30: Skipping: RDKit not installed
=========== 1370 passed, 3 skipped, 3 warnings in 1701.22s (0:28:21) ===========
Pybind11 Coverage Details 
------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: .
------------------------------------------------------------------------------
File                                       Lines     Exec  Cover   Missing
------------------------------------------------------------------------------
src/pybind11/algorithms/active_space.cpp      37       37   100%
src/pybind11/algorithms/davidson_solver.cpp
                                              35       34    97%   28
src/pybind11/algorithms/dynamical_correlation_calculator.cpp
                                              30       30   100%
src/pybind11/algorithms/factory_bindings.hpp
                                             198      189    95%   218,218,218,218,218,218,218,218,218
src/pybind11/algorithms/hamiltonian.cpp       35       35   100%
src/pybind11/algorithms/localizer.cpp         37       37   100%
src/pybind11/algorithms/mc.cpp                36       36   100%
src/pybind11/algorithms/mcscf.cpp             33       33   100%
src/pybind11/algorithms/pmc.cpp               35       34    97%   178
src/pybind11/algorithms/scf.cpp               34       34   100%
src/pybind11/algorithms/stability.cpp         33       33   100%
src/pybind11/algorithms/syev_solver.cpp       19       18    94%   43
src/pybind11/constants.cpp                    89       89   100%
src/pybind11/data/ansatz.cpp                  69       69   100%
src/pybind11/data/basis_set.cpp              204      204   100%
src/pybind11/data/configuration.cpp           30       29    96%   200
src/pybind11/data/configuration_set.cpp       84       84   100%
src/pybind11/data/data_class.cpp             109       27    24%   19-20,23-24,27,29,32,34-37,39-44,46,48-49,52,54,57-59,64,67,71-72,75,78-79,81-82,90,92,94-96,98,101,104-105,107,110,113-115,117-120,124,126,128-129,131,133,135-137,139,141,143-145,150-151,153,156-157,159,162-163,165,168-169,171,174,176,178,249
src/pybind11/data/element_data.cpp           123      123   100%
src/pybind11/data/hamiltonian.cpp            234      225    96%   62,65,67,408,427,600,620,805,826
src/pybind11/data/lattice_graph.cpp          101       73    72%   20,23,25,27,29-30,33,36-37,39,41-42,45,48-49,51,53-54,423-425,429,448,459,562,564,566,568
src/pybind11/data/orbitals.cpp               138      137    99%   940
src/pybind11/data/path_utils.hpp              19       11    57%   37,39,42-47
src/pybind11/data/pauli_operator.cpp         274      254    92%   146,257,322,398,403,409,415,427,467,473,505,511,517,529,604,636,641,655,659,667
src/pybind11/data/property_binding_helpers.hpp
                                             304      304   100%
src/pybind11/data/serialization.cpp            5        5   100%
src/pybind11/data/settings.cpp               712      478    67%   40-41,57-58,108-109,115-116,121-122,127,129,134,136,162-166,175-177,180-183,188-192,196-198,208-211,215-219,228-231,235-240,244-247,257-260,264-268,271-275,279-289,291-309,311-325,327-329,333,336-338,375-378,391,441,443-444,480,551,1211,1219,1225,1228,1345,1379,1457,1520,1545,1570,1596,1660,1748-1749,1751-1755,1789-1793,1795-1800,1851,1905,1931-1932,1934,1937-1940,1966,2008-2009,2011-2012,2043-2044,2046,2049-2052,2079-2081,2102-2104,2106-2107,2126-2132,2152-2154,2156-2157,2179-2183,2185-2190,2221-2222,2240-2246,2268-2269,2287-2293,2423
src/pybind11/data/stability_result.cpp       112      112   100%
src/pybind11/data/structure.cpp              199      184    92%   69,72,75-78,82-84,87,90-91,969,977,999
src/pybind11/data/wavefunction.cpp           365      347    95%   39,98,100,264-265,268,272,278,473-477,479,1016,1018,1064,1067
src/pybind11/module.cpp                       43       43   100%
src/pybind11/qdk_scf_config.cpp               12       12   100%
src/pybind11/utils/logger.cpp                191      177    92%   27,54,68-69,92,97-99,105-106,262-263,476,480
src/pybind11/utils/model_hamiltonians.cpp
                                              62       59    95%   270-272
src/pybind11/utils/orbital_rotation.cpp        7        7   100%
src/pybind11/utils/valence_space.cpp           5        5   100%
------------------------------------------------------------------------------
TOTAL                                       4053     3608    89%
------------------------------------------------------------------------------

@wavefunction91 wavefunction91 added this to the Release 3 milestone Mar 12, 2026
@v-boqinzhang v-boqinzhang marked this pull request as ready for review March 12, 2026 19:24
Copilot AI review requested due to automatic review settings March 12, 2026 19:24
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@v-boqinzhang v-boqinzhang self-assigned this Mar 12, 2026
@v-boqinzhang v-boqinzhang marked this pull request as draft March 12, 2026 21:10
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