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Add Hadamard test algorithm#405

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v-boqinzhang wants to merge 26 commits intomainfrom
gh-feature/hadamard_test
Draft

Add Hadamard test algorithm#405
v-boqinzhang wants to merge 26 commits intomainfrom
gh-feature/hadamard_test

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Copilot AI review requested due to automatic review settings March 16, 2026 21:29
@v-boqinzhang v-boqinzhang marked this pull request as draft March 16, 2026 21:32
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Pull request overview

Adds a new Hadamard-test circuit generator algorithm (Q# + Qiskit backends) and wires it into the algorithm registry, along with Q# utility code and end-to-end-ish tests using a small water benchmark pipeline.

Changes:

  • Introduces HadamardTestGenerator abstractions plus QsharpHadamardGenerator / QiskitHadamardGenerator implementations.
  • Adds Q# utility operation MakeHadamardCircuit and registers it for lazy Q# utils loading.
  • Registers the new factory/algorithms and adds tests validating observable measurement + input validation.

Reviewed changes

Copilot reviewed 8 out of 8 changed files in this pull request and generated 9 comments.

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File Description
python/tests/test_hadamard_test_generator.py New tests + benchmark fixture for Hadamard-test generators (Q# and Qiskit).
python/src/qdk_chemistry/utils/qsharp/HadamardTest.qs New Q# operation for constructing Hadamard test circuits.
python/src/qdk_chemistry/utils/qsharp/init.py Adds the new Q# file to the lazy-loaded utility bundle.
python/src/qdk_chemistry/algorithms/registry.py Registers the new factory + algorithms in the global registry.
python/src/qdk_chemistry/algorithms/hadamard_test_generator/hadamard_test_generator.py Implements Q# and Qiskit Hadamard-test generators.
python/src/qdk_chemistry/algorithms/hadamard_test_generator/base.py Adds base HadamardTestGenerator and HadamardTestFactory.
python/src/qdk_chemistry/algorithms/hadamard_test_generator/init.py Exposes the factory at the package level.
python/src/qdk_chemistry/algorithms/init.py Exports HadamardTestGenerator from the algorithms package.

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@v-boqinzhang v-boqinzhang marked this pull request as ready for review March 16, 2026 22:26
Copilot AI review requested due to automatic review settings March 16, 2026 22:26
@v-boqinzhang v-boqinzhang self-assigned this Mar 16, 2026
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Pull request overview

Adds a new “Hadamard test generator” algorithm type with Q# and Qiskit-backed implementations, wires it into the algorithm registry, and introduces integration tests + Q# utility code to build the corresponding circuits.

Changes:

  • Introduce HadamardTestGenerator + factory, plus QsharpHadamardGenerator / QiskitHadamardGenerator implementations.
  • Register the new algorithm type and default implementations in the central registry and algorithm exports.
  • Add Q# utility operation (MakeHadamardCircuit) and a new Python integration test module that validates expectations on a water benchmark.

Reviewed changes

Copilot reviewed 8 out of 8 changed files in this pull request and generated 4 comments.

Show a summary per file
File Description
python/src/qdk_chemistry/algorithms/hadamard_test_generator/base.py Adds abstract generator + factory for the new algorithm type.
python/src/qdk_chemistry/algorithms/hadamard_test_generator/hadamard_test_generator.py Implements Q# and Qiskit Hadamard-test circuit generators.
python/src/qdk_chemistry/algorithms/hadamard_test_generator/init.py Exposes the factory for registry integration.
python/src/qdk_chemistry/algorithms/registry.py Registers the new factory and built-in generator instances.
python/src/qdk_chemistry/algorithms/init.py Exports HadamardTestGenerator in the public algorithms API surface.
python/src/qdk_chemistry/utils/qsharp/HadamardTest.qs Adds Q# operation to construct a Hadamard test circuit in X/Y/Z bases.
python/src/qdk_chemistry/utils/qsharp/init.py Ensures the new Q# file is loaded via the Q# utils lazy loader.
python/tests/test_hadamard_test_generator.py Adds integration tests for Q# and Qiskit generators + input validation tests.

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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%   59-60,89-90,137,141
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
                                              45      45   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
                                              69      66    95%   51,167,169
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
                                              93      71    76%   66,68,70,72,74,76,187-189,191,194,196,199-201,203-205,207-209,211
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
                                             269     252    93%   101-102,132-133,141,143,197,244,313,345,350,352,378-380,399,470
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
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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
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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
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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
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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
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/mpi_vars.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi_gmres.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/linalg.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/timer.h
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src/qdk/chemistry/algorithms/microsoft/stability.cpp
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src/qdk/chemistry/algorithms/microsoft/stability.hpp
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src/qdk/chemistry/algorithms/microsoft/utils.cpp
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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           120     115    95%   201-203,237,281
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                                      22274   17536    78%
------------------------------------------------------------------------------
Python Coverage Details
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                                                78      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                                                    87     25    71%
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/hadamard_test.py                                                   43      7    84%
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                                                        97      3    97%
src/qdk_chemistry/utils/pauli_matrix.py                                                             74      0   100%
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                                                                                             5527    733    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 [3] tests/test_docs_examples.py:186: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
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
=========== 1432 passed, 6 skipped, 1 warning in 1339.19s (0:22:19) ============
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       82    81%   20,23,25,27,29-30,51,53-54,423-425,429,448,459,562,564,566,568
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       62   100%
src/pybind11/utils/orbital_rotation.cpp        7        7   100%
src/pybind11/utils/valence_space.cpp           5        5   100%
------------------------------------------------------------------------------
TOTAL                                       4053     3620    89%
------------------------------------------------------------------------------

Comment on lines +29 to +32
statePrep(system_q);

H(control_q);
repControlledEvolution(control_q, system_q);
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@RushiGong @swernli is there a benefit for using the within statement over this?

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@RushiGong RushiGong Mar 19, 2026

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within {...} apply {...} will automatically append the adjoint of the within block after the apply block complete.
The useful things here are that Q# has MResetX and MResetY for X and Y basis measurements, we do not have to apply basis changes ourselves.

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One trivial issue, within {H(control_q)} apply {...} cannot be used together with MResetX or MResetY.

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just catching up on this one, missed it in my notifications...

Within-apply has some subtle benefits in addition to the automatic uncompute applied to the within-block. For example, Controlled and Adjoint generation are enlightened to recognize within-apply and not add any functor application to invocations within that block. The simplest example of this is imagining an implementation of SWAP in terms of CNOT. If you implement it this way:

CNOT(a, b);
CNOT(b, a);
CNOT(a, b);

Then when you apply a Controlled functor to that operation it will effectively put the controls on all three operations, becoming the equivalent of:

Controlled CNOT(ctrls, (a, b));
Controlled CNOT(ctrls, (b, a));
Controlled CNOT(ctrls, (a, b));

But if you wrote the original using within-apply:

within {
    CNOT(a, b);
} apply {
    CNOT(b, a);
}

Then the controlled generation logic recognizes the compute-uncompute pattern and only propagates controls onto apply-block, becoming the equivalent of:

CNOT(a, b);
Controlled CNOT(ctrls, (b, a));
CNOT(a, b);

which ends up being cheaper and saving instructions overall. The same is true of generated adjoints, where the within-block does not need to be adjointed and only the calls in the apply-block are modified.

It's overall a nice way to convey intent of the algorithm such that the compiler can then understand how to handle that code.

@v-boqinzhang v-boqinzhang marked this pull request as draft March 19, 2026 23:18
@v-boqinzhang v-boqinzhang marked this pull request as ready for review March 30, 2026 23:24
Copilot AI review requested due to automatic review settings March 30, 2026 23:24
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Pull request overview

Adds a new Hadamard-test circuit-generation algorithm to QDK/Chemistry, with both Q# and Qiskit backends, wired into the algorithm registry/plugin system and covered by new functional/validation tests.

Changes:

  • Introduce HadamardTest abstractions (HadamardTestBasis, factory, shared execution flow) plus a Q#-backed implementation (QdkHadamardTest).
  • Add a Qiskit-backed implementation (QiskitHadamardTest) and register it via the Qiskit plugin loader.
  • Add a new Q# utility operation (HadamardTest.qs) and a new Python test module for functional/validation coverage.

Reviewed changes

Copilot reviewed 10 out of 10 changed files in this pull request and generated 3 comments.

Show a summary per file
File Description
python/tests/test_hadamard_test.py Adds functional and input-validation tests for Hadamard test (water benchmark, X/Y bases).
python/src/qdk_chemistry/utils/qsharp/HadamardTest.qs New Q# operation implementing the Hadamard test measurement workflow.
python/src/qdk_chemistry/utils/qsharp/init.py Loads the new Q# utility source file as part of QSHARP_UTILS.
python/src/qdk_chemistry/plugins/qiskit/hadamard_test.py Adds Qiskit implementation for building Hadamard-test circuits and returning OpenQASM3.
python/src/qdk_chemistry/plugins/qiskit/init.py Registers the new Qiskit Hadamard-test algorithm when Qiskit is available.
python/src/qdk_chemistry/algorithms/registry.py Registers the new Hadamard-test factory and default QDK implementation in the global registry.
python/src/qdk_chemistry/algorithms/hadamard_test/base.py Defines the Hadamard-test algorithm base class, basis enum, and factory.
python/src/qdk_chemistry/algorithms/hadamard_test/hadamard_test.py Implements the Q#-backed QdkHadamardTest circuit generator.
python/src/qdk_chemistry/algorithms/hadamard_test/init.py Exposes the Hadamard-test factory module entrypoint.
python/src/qdk_chemistry/algorithms/init.py Updates algorithm package exports (but currently introduces an export/import mismatch).

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Copilot AI review requested due to automatic review settings April 7, 2026 19:59
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Pull request overview

Copilot reviewed 10 out of 10 changed files in this pull request and generated 2 comments.


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@v-boqinzhang v-boqinzhang marked this pull request as draft April 8, 2026 18:08
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5 participants