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Implement sparse isometry with binary encoding#435

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RushiGong wants to merge 26 commits into
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feature/rsg/binary_encoding
Open

Implement sparse isometry with binary encoding#435
RushiGong wants to merge 26 commits into
mainfrom
feature/rsg/binary_encoding

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@RushiGong RushiGong requested a review from YingrongChen April 6, 2026 23:03
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github-actions Bot commented Apr 7, 2026

📊 Coverage Summary

Component Coverage
C++ Library 78%
Python Package 87%
Pybind11 Bindings 88%

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
                                              70      55    78%   117,119-121,124,126-128,130-131,219,241,243-244,302
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       22      22   100%
include/qdk/chemistry/algorithms/mcscf.hpp
                                              13      13   100%
include/qdk/chemistry/algorithms/pmc.hpp       8       6    75%   41,186
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       93      68    73%   76,79,82,305-306,441,483,618,987,994,996,1011-1012,1016-1018,1022-1023,1025-1027,1029-1030,1119,1123
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/algorithm_defaults.cpp
                                              15       9    60%   41-45,49
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
                                             457     407    89%   98,102,420,439,442-443,462,473,476-477,507-508,557-558,564-566,573-574,581-582,613,616-617,632,640,642-644,679-683,774,776,788,794,807,813,875-876,878-879,882,987-988,990-991,994
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/hamiltonian.cpp
                                             252     230    91%   46-47,53-55,62-63,105-106,164-165,182-186,300,302,313,325,387,495
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     575    89%   336,338-339,452-453,476,534,695,739,741,746,762-765,768,778-781,784,819-821,827-831,859-862,865,887,889-891,968-972,1018-1022,1040-1043,1047-1050,1052-1054,1057,1131,1194-1196,1267,1286,1289,1293,1295,1300-1301
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
                                              73      73   100%
src/qdk/chemistry/algorithms/microsoft/macis_base.cpp
                                              70      56    80%   29-31,91-92,95,99-100,103-105,112-114
src/qdk/chemistry/algorithms/microsoft/macis_base.hpp
                                              99      77    77%   84,86,88,90,92,94,205-207,209,212,214,217-219,221-223,225-227,229
src/qdk/chemistry/algorithms/microsoft/macis_cas.cpp
                                              59      56    94%   48,132,134
src/qdk/chemistry/algorithms/microsoft/macis_cas.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/macis_pmc.cpp
                                              78      76    97%   110,149
src/qdk/chemistry/algorithms/microsoft/macis_pmc.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/mp2.cpp
                                             202     184    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
                                             271     254    93%   101-102,132-133,141,143,197,244,315,347,352,354,380-382,401,472
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       554     400    72%   41,46-47,68,73-74,82,95,97-99,102-104,108-115,132,140,160-162,194-195,213-217,232-236,241,243,249,251,269,271-274,311,322,324,328,331,409-422,424,427-428,431-434,436-439,442-445,447-450,454-457,459-462,465-469,471-474,476-479,481-484,487-488,494,508,517-518,536,539-540,572,585,597,610,623,636,643,662,680,687,694,701-703,709,720-721,741-742,758-759,767-768,793-797,826,828-829,892-894
src/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.cpp
                                             420     360    85%   38-39,67-68,98,110,128-129,156,163,169-171,204-205,213,276,309,349,353,361,373,385,391-392,423,432,437-438,443-444,462,470,477-484,487-494,514-516,597-598,607-608,634,656,721-722
src/qdk/chemistry/data/hamiltonian_containers/cholesky.cpp
                                             474     303    63%   44-45,72-73,86-90,103,162-165,167-168,172-174,177,179,181-182,185-187,190-191,194-195,198-207,209-210,227,234,240-242,265-270,279-280,328-331,333,335-338,340,364-367,369,371-374,377,382,384-387,389,391-393,396-400,402,404-408,417,432,440,452,468-469,487-488,490,499,504,506,510-511,516-517,519,521,530-531,534-537,543,550-557,560-567,585,588,592-594,642-643,651-652,658-662,673,677-678,687-688,714,736,753,764-766,772-773,779-780,786-787,798,801,805-806
src/qdk/chemistry/data/hamiltonian_containers/sparse.cpp
                                             396     347    87%   89,103,153-155,212,232-235,260-263,364-366,398,435-441,443,471-479,481,484,487-488,494-497,506-507,512,600,609,625
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         1236     598    48%   40-43,68-70,81,85,95-101,126-134,136-140,158-163,166-169,171-175,177-181,183,185-188,190-195,197-201,203-213,217-226,239,243,280,292-295,297-299,302-306,308-309,311-313,315-316,318-319,362-363,366,381,412-413,416-418,420-425,427,429-434,437,457-461,464-465,468,470,476,478,480,484,486,488,492,536-537,539,541,543-544,546-549,553-554,556-558,561-562,566-568,571-573,577,579,582-587,592-596,598-608,610-613,615-619,621-625,628,632-635,639-643,647-650,653-657,659-660,662,664-667,669-671,673-674,676-678,680,682-684,686-690,693-697,699,701-703,705-707,709-713,716-720,722,724-726,729-731,733,736-738,741-742,745-752,754-755,757-758,761-762,764-770,773-779,783,786-787,790-791,794-795,798-799,802-806,808,810,812-813,815-818,820-821,823-824,826-829,831-832,834,836-839,842,844-847,851-856,860-861,863,865-868,872,875-876,889,895,898,905,908,916,920,937,941-942,959-962,971,974,982-983,999-1004,1006,1008-1009,1052-1055,1057-1059,1071-1072,1084,1086,1231,1235-1238,1240-1241,1244,1246-1248,1250-1253,1255-1259,1264,1266-1269,1272,1274-1275,1281-1282,1285-1290,1292,1296,1298,1301,1308,1312-1314,1320,1324,1327-1328,1333,1335-1337,1341,1386,1393,1411,1462-1464,1494,1500-1503,1525-1526,1561-1562,1564,1593-1595,1614-1619,1645-1647,1649,1651-1652,1655-1657,1659-1661,1667,1688-1695,1698-1701,1757,1785,1800-1802,1808-1816,1818,1821-1824,1826-1835,1837-1846,1849-1856,1858-1860,1863-1873,1875-1880,1882-1884,1886-1892,1894-1896,1898,1900,1902-1906,1908-1912,1914-1916,1918-1919,1921-1928,1930-1939,1941-1943,1945-1947,1963
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     1319    1137    86%   45,65,175,178,186-188,269-270,286,307-310,312-315,318,336-341,344,386,417,454,467,488,493,509-510,531,548,551,574,577,580-589,620-626,628-630,732-741,838-842,937-939,984,998,1011,1013,1018,1020,1042-1043,1102,1104-1105,1119,1121,1124-1125,1146-1149,1151,1186,1188-1189,1214,1231,1357,1456-1459,1487,1494,1500,1507,1523,1529-1531,1537,1548,1578-1579,1594-1595,1602-1603,1623,1628-1629,1635,1646,1682,1792-1793,1803-1804,1831,1857-1858,1888-1889,1961,1963,1966-1967,1975-1977,1995-1997,1999-2000,2006-2009,2012-2022,2024-2025,2027-2030,2033-2036,2038-2040,2042-2043,2045-2046
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%   32,36,40-41,45-47,60-62,78,85,110,139,150-151,178-179,227-228,243,313,318,320-322,325-327,330-333,336-341,343-349,351-353,374,437-438,468-469,477,490-492,494,498-500,502,535,544-545,547,553-554,556-557,564,576,585-586,606,623-624,627-628,631,633-639,641-644,646,648,650,652-658,660-663,665,667,669,671-677,679-682,684,688-697,703-712,718-727,734-736,738-739,743,745-746,748-750,754-757,759,925,931,933,964-965,968-969,973,975,1006,1023,1057,1081,1083,1088,1092-1102
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                                      22687   17733    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      1    95%
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                                                80      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                                                           125     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                                                        43      1    98%
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                                            26      4    85%
src/qdk_chemistry/plugins/qiskit/_interop/qir.py                                                    87     20    77%
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/qubit_mapper.py                                                    36      1    97%
src/qdk_chemistry/plugins/qiskit/regular_isometry.py                                                40      1    98%
src/qdk_chemistry/plugins/qiskit/standard_phase_estimation.py                                       67      4    94%
src/qdk_chemistry/utils/__init__.py                                                                  4      0   100%
src/qdk_chemistry/utils/binary_encoding.py                                                         507     38    93%
src/qdk_chemistry/utils/cubegen.py                                                                  54     54     0%
src/qdk_chemistry/utils/enum.py                                                                     23     10    57%
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                                                          13      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                                                                                             5948    764    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
=========== 1585 passed, 6 skipped, 1 warning in 1327.07s (0:22:07) ============
Pybind11 Coverage Details
------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: .
------------------------------------------------------------------------------
File                                       Lines     Exec  Cover   Missing
------------------------------------------------------------------------------
src/pybind11/algorithms/active_space.cpp      38       38   100%
src/pybind11/algorithms/davidson_solver.cpp
                                              35       34    97%   28
src/pybind11/algorithms/dynamical_correlation_calculator.cpp
                                              31       31   100%
src/pybind11/algorithms/factory_bindings.hpp
                                             288      239    83%   32,32,32,32,32,32,32,32-33,33,33,33,33,33,33,33-34,34,34,34,34,34,34,34-35,35,35,35,35,35,35,35-36,36,36,36,36,36,36,36,249,249,249,249,249,249,249,249,249
src/pybind11/algorithms/hamiltonian.cpp       36       36   100%
src/pybind11/algorithms/localizer.cpp         38       38   100%
src/pybind11/algorithms/mc.cpp                37       37   100%
src/pybind11/algorithms/mcscf.cpp             34       34   100%
src/pybind11/algorithms/pmc.cpp               36       35    97%   178
src/pybind11/algorithms/scf.cpp               35       35   100%
src/pybind11/algorithms/stability.cpp         34       34   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            247      238    96%   62,65,67,458,477,650,670,855,876
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
                                             312      312   100%
src/pybind11/data/serialization.cpp            5        5   100%
src/pybind11/data/settings.cpp               840      577    68%   40-41,57-58,110-111,117-118,123-124,129,131,136,138,164-168,177-179,182-185,190-194,198-200,210-213,217-221,230-233,237-242,246-249,259-262,266-270,273-277,281-291,293-311,313-327,333,335,337-338,342,345-347,400,450,452-453,536,544-546,548,552,571-577,633-636,643-649,651,654,656,658-661,668,670,713,784,1444,1452,1458,1461,1580,1614,1692,1755,1780,1805,1831,1895,1983-1984,1986-1990,2024-2028,2030-2035,2086,2140,2166-2167,2169,2172-2175,2201,2243-2244,2246-2247,2278-2279,2281,2284-2287,2314-2316,2337-2339,2341-2342,2361-2367,2387-2389,2391-2392,2414-2418,2420-2425,2456-2457,2475-2481,2503-2504,2522-2528
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                       46       46   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                                       4304     3802    88%
------------------------------------------------------------------------------

Comment thread examples/state_prep_energy.ipynb Outdated
Comment thread python/src/qdk_chemistry/algorithms/state_preparation/sparse_isometry.py Outdated
Comment thread python/src/qdk_chemistry/algorithms/state_preparation/sparse_isometry.py Outdated
Comment thread python/src/qdk_chemistry/algorithms/state_preparation/sparse_isometry.py Outdated
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@RushiGong RushiGong marked this pull request as ready for review April 10, 2026 16:00
Copilot AI review requested due to automatic review settings April 23, 2026 22:38
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Pull request overview

Copilot reviewed 18 out of 22 changed files in this pull request and generated 4 comments.


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Comment thread python/src/qdk_chemistry/utils/binary_encoding.py Outdated
Comment thread python/src/qdk_chemistry/utils/binary_encoding.py
Comment thread python/src/qdk_chemistry/utils/binary_encoding.py
Copilot AI review requested due to automatic review settings April 24, 2026 23:18
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Copilot reviewed 18 out of 22 changed files in this pull request and generated 3 comments.

Comments suppressed due to low confidence (1)

python/src/qdk_chemistry/utils/qsharp/src/StatePreparation.qs:12

  • These imports appear unused in this file (ApplyControlledOnBitString, MResetZ, and Std.TableLookup.Select). Unused imports add noise and can trigger compiler/linter warnings; consider removing them or using them if intended.

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Comment on lines +100 to +102
Logger.info(
f"Binary encoding produced {len(params['binaryEncodingOps'])} operations "
f"for {n_qubits}-qubit system with {len(bitstrings)} determinants "
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This log message references n_qubits and bitstrings, but neither is defined in _run_impl (they’re locals inside _build_binary_encoding_params). This will raise NameError on every run. Use values derived from params (e.g., params['numQubits'] and len(params['stateVector']) / determinant count) or compute these in _run_impl before logging.

Suggested change
Logger.info(
f"Binary encoding produced {len(params['binaryEncodingOps'])} operations "
f"for {n_qubits}-qubit system with {len(bitstrings)} determinants "
n_qubits = params["numQubits"]
determinants = params.get("bitstrings", params.get("stateVector", []))
Logger.info(
f"Binary encoding produced {len(params['binaryEncodingOps'])} operations "
f"for {n_qubits}-qubit system with {len(determinants)} determinants "

Copilot uses AI. Check for mistakes.
import Std.Math.Ceiling;
import Std.Math.Lg;
import Std.Measurement.MResetX;
import Std.StatePreparation.PreparePureStateD;
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PreparePureStateD is imported here but not referenced in this file (dense prep is delegated to ApplyDensePreparation). Consider removing the unused import to avoid warnings and keep dependencies minimal.

Suggested change
import Std.StatePreparation.PreparePureStateD;

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YingrongChen and others added 2 commits April 25, 2026 00:19
Co-authored-by: Copilot <copilot@github.com>
Co-authored-by: Copilot <copilot@github.com>
Copilot AI review requested due to automatic review settings April 25, 2026 15:32
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Pull request overview

Copilot reviewed 18 out of 22 changed files in this pull request and generated 2 comments.


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Comment thread python/tests/test_state_preparation_binary_encoding.py
Comment thread python/tests/test_state_preparation_binary_encoding.py
YingrongChen and others added 2 commits April 25, 2026 17:30
Co-authored-by: Copilot <copilot@github.com>
Copilot AI review requested due to automatic review settings April 27, 2026 02:54
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Pull request overview

Copilot reviewed 18 out of 22 changed files in this pull request and generated no new comments.

Comments suppressed due to low confidence (1)

python/src/qdk_chemistry/utils/qsharp/src/StatePreparation.qs:13

  • These import statements appear to be unused in this file (Std.Canon.ApplyControlledOnBitString, Std.Measurement.MResetZ, and Std.TableLookup.Select). If they’re no longer needed after the refactor to ApplyMatrixCompressionOp, consider removing them to avoid Q# compiler warnings and keep dependencies minimal.

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Comment thread python/src/qdk_chemistry/utils/binary_encoding.py Outdated
Copilot AI review requested due to automatic review settings May 21, 2026 23:48
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Pull request overview

Copilot reviewed 33 out of 37 changed files in this pull request and generated 1 comment.

program=QSHARP_UTILS.BinaryEncoding.MakeBinaryEncodingStatePreparationCircuit,
parameter=params,
)
qsharp_op = QSHARP_UTILS.BinaryEncoding.MakeBinaryEncodingStatePreparationOp(*params.values())
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github-actions Bot commented May 22, 2026

📊 Coverage Summary

Component Coverage
C++ Library 78%
Python Package 88%
Pybind11 Bindings 88%

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
                                              70      55    78%   117,119-121,124,126-128,130-131,219,241,243-244,302
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       22      22   100%
include/qdk/chemistry/algorithms/mcscf.hpp
                                              13      13   100%
include/qdk/chemistry/algorithms/pmc.hpp       8       6    75%   41,186
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%   413-414
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       93      68    73%   76,79,82,305-306,441,483,618,987,994,996,1011-1012,1016-1018,1022-1023,1025-1027,1029-1030,1119,1123
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/algorithm_defaults.cpp
                                              15       9    60%   41-45,49
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
                                             457     407    89%   98,102,420,439,442-443,462,473,476-477,507-508,557-558,564-566,573-574,581-582,613,616-617,632,640,642-644,679-683,774,776,788,794,807,813,875-876,878-879,882,987-988,990-991,994
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/hamiltonian.cpp
                                             252     230    91%   46-47,53-55,62-63,105-106,164-165,182-186,300,302,313,325,387,495
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     575    89%   336,338-339,452-453,476,534,695,739,741,746,762-765,768,778-781,784,819-821,827-831,859-862,865,887,889-891,968-972,1018-1022,1040-1043,1047-1050,1052-1054,1057,1131,1194-1196,1267,1286,1289,1293,1295,1300-1301
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
                                              73      73   100%
src/qdk/chemistry/algorithms/microsoft/macis_base.cpp
                                              70      56    80%   29-31,91-92,95,99-100,103-105,112-114
src/qdk/chemistry/algorithms/microsoft/macis_base.hpp
                                              99      77    77%   84,86,88,90,92,94,205-207,209,212,214,217-219,221-223,225-227,229
src/qdk/chemistry/algorithms/microsoft/macis_cas.cpp
                                              59      56    94%   48,132,134
src/qdk/chemistry/algorithms/microsoft/macis_cas.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/macis_pmc.cpp
                                              78      76    97%   110,149
src/qdk/chemistry/algorithms/microsoft/macis_pmc.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/mp2.cpp
                                             202     184    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
                                             286     263    92%   62-63,75-76,91-92,118-119,149-150,158,160,214,261,332,364,369,371,397-399,418,489
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       554     400    72%   41,46-47,68,73-74,82,95,97-99,102-104,108-115,132,140,160-162,194-195,213-217,232-236,241,243,249,251,269,271-274,311,322,324,328,331,409-422,424,427-428,431-434,436-439,442-445,447-450,454-457,459-462,465-469,471-474,476-479,481-484,487-488,494,508,517-518,536,539-540,572,585,597,610,623,636,643,662,680,687,694,701-703,709,720-721,741-742,758-759,767-768,793-797,826,828-829,892-894
src/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.cpp
                                             420     360    85%   38-39,67-68,98,110,128-129,156,163,169-171,204-205,213,276,309,349,353,361,373,385,391-392,423,432,437-438,443-444,462,470,477-484,487-494,514-516,597-598,607-608,634,656,721-722
src/qdk/chemistry/data/hamiltonian_containers/cholesky.cpp
                                             474     303    63%   44-45,72-73,86-90,103,162-165,167-168,172-174,177,179,181-182,185-187,190-191,194-195,198-207,209-210,227,234,240-242,265-270,279-280,328-331,333,335-338,340,364-367,369,371-374,377,382,384-387,389,391-393,396-400,402,404-408,417,432,440,452,468-469,487-488,490,499,504,506,510-511,516-517,519,521,530-531,534-537,543,550-557,560-567,585,588,592-594,642-643,651-652,658-662,673,677-678,687-688,714,736,753,764-766,772-773,779-780,786-787,798,801,805-806
src/qdk/chemistry/data/hamiltonian_containers/sparse.cpp
                                             396     347    87%   89,103,153-155,212,232-235,260-263,364-366,398,435-441,443,471-479,481,484,487-488,494-497,506-507,512,600,609,625
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     590     320    54%   39-42,53-56,102,104-105,107-110,112,114-115,117-120,169,196,199,202,245,248,251,306,309,312,359,362,365,445,456,524,612,626,639-640,642-649,651,653,655-658,660-661,663,665-666,669-673,677-680,682-685,687-688,690-691,693-694,696-698,700-702,704,706-707,709-710,713-715,718-721,724-726,728-736,740-742,745-755,757-765,767-768,770-777,779,781,783-786,788-789,793-794,796-800,802-805,807-808,810-811,813-814,816-817,820-821,823-832,834,836-839,841-848,850-851,853-854,856-857,859-864,866-867,869-877,879-881,884-886,888-890,892-895,897-898,900,902-913,915,918-921,923-937,939-940,942-943
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         1236     598    48%   40-43,68-70,81,85,95-101,126-134,136-140,158-163,166-169,171-175,177-181,183,185-188,190-195,197-201,203-213,217-226,239,243,280,292-295,297-299,302-306,308-309,311-313,315-316,318-319,362-363,366,381,412-413,416-418,420-425,427,429-434,437,457-461,464-465,468,470,476,478,480,484,486,488,492,536-537,539,541,543-544,546-549,553-554,556-558,561-562,566-568,571-573,577,579,582-587,592-596,598-608,610-613,615-619,621-625,628,632-635,639-643,647-650,653-657,659-660,662,664-667,669-671,673-674,676-678,680,682-684,686-690,693-697,699,701-703,705-707,709-713,716-720,722,724-726,729-731,733,736-738,741-742,745-752,754-755,757-758,761-762,764-770,773-779,783,786-787,790-791,794-795,798-799,802-806,808,810,812-813,815-818,820-821,823-824,826-829,831-832,834,836-839,842,844-847,851-856,860-861,863,865-868,872,875-876,889,895,898,905,908,916,920,937,941-942,959-962,971,974,982-983,999-1004,1006,1008-1009,1052-1055,1057-1059,1071-1072,1084,1086,1231,1235-1238,1240-1241,1244,1246-1248,1250-1253,1255-1259,1264,1266-1269,1272,1274-1275,1281-1282,1285-1290,1292,1296,1298,1301,1308,1312-1314,1320,1324,1327-1328,1333,1335-1337,1341,1386,1393,1411,1462-1464,1494,1500-1503,1525-1526,1561-1562,1564,1593-1595,1614-1619,1645-1647,1649,1651-1652,1655-1657,1659-1661,1667,1688-1695,1698-1701,1757,1785,1800-1802,1808-1816,1818,1821-1824,1826-1835,1837-1846,1849-1856,1858-1860,1863-1873,1875-1880,1882-1884,1886-1892,1894-1896,1898,1900,1902-1906,1908-1912,1914-1916,1918-1919,1921-1928,1930-1939,1941-1943,1945-1947,1963
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     1319    1137    86%   45,65,175,178,186-188,269-270,286,307-310,312-315,318,336-341,344,386,417,454,467,488,493,509-510,531,548,551,574,577,580-589,620-626,628-630,732-741,838-842,937-939,984,998,1011,1013,1018,1020,1042-1043,1102,1104-1105,1119,1121,1124-1125,1146-1149,1151,1186,1188-1189,1214,1231,1357,1456-1459,1487,1494,1500,1507,1523,1529-1531,1537,1548,1578-1579,1594-1595,1602-1603,1623,1628-1629,1635,1646,1682,1792-1793,1803-1804,1831,1857-1858,1888-1889,1961,1963,1966-1967,1975-1977,1995-1997,1999-2000,2006-2009,2012-2022,2024-2025,2027-2030,2033-2036,2038-2040,2042-2043,2045-2046
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%   32,36,40-41,45-47,60-62,78,85,110,139,150-151,178-179,227-228,243,313,318,320-322,325-327,330-333,336-341,343-349,351-353,374,437-438,468-469,477,490-492,494,498-500,502,535,544-545,547,553-554,556-557,564,576,585-586,606,623-624,627-628,631,633-639,641-644,646,648,650,652-658,660-663,665,667,669,671-677,679-682,684,688-697,703-712,718-727,734-736,738-739,743,745-746,748-750,754-757,759,925,931,933,964-965,968-969,973,975,1006,1023,1057,1081,1083,1088,1092-1102
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
                                              57      54    94%   73,102,106
------------------------------------------------------------------------------
TOTAL                                      22898   17888    78%
------------------------------------------------------------------------------
Python Coverage Details
src/qdk_chemistry/data/unitary_representation/containers/base.py                                     26      0   100%
src/qdk_chemistry/data/unitary_representation/containers/pauli_product_formula.py                    93      4    96%
src/qdk_chemistry/definitions.py                                                                      8      0   100%
src/qdk_chemistry/plugins/__init__.py                                                                 0      0   100%
src/qdk_chemistry/plugins/networkx/__init__.py                                                       19      1    95%
src/qdk_chemistry/plugins/networkx/term_grouper.py                                                   36      1    97%
src/qdk_chemistry/plugins/openfermion/__init__.py                                                    19      1    95%
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                                                 80      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                                                            125     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                                                         43      1    98%
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                                             26      4    85%
src/qdk_chemistry/plugins/qiskit/_interop/qir.py                                                     87     20    77%
src/qdk_chemistry/plugins/qiskit/_interop/transpiler.py                                             151      0   100%
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/qubit_mapper.py                                                     36      1    97%
src/qdk_chemistry/plugins/qiskit/regular_isometry.py                                                 40      1    98%
src/qdk_chemistry/plugins/qiskit/standard_phase_estimation.py                                        67      4    94%
src/qdk_chemistry/utils/__init__.py                                                                   4      0   100%
src/qdk_chemistry/utils/binary_encoding.py                                                          507     38    93%
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                                                        95     10    89%
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                                                           13      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                                                                                              6331    791    88%
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 [2] tests/test_docs_examples.py:195: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_docs_examples.py:195: release_notes example requires v1.1.x (installed: 2.0.0+local)
SKIPPED [1] tests/test_sample_workflow.py:238: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_sample_workflow.py:262: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
========== 1657 passed, 5 skipped, 10 warnings in 1040.57s (0:17:20) ===========
Pybind11 Coverage Details
------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: .
------------------------------------------------------------------------------
File                                       Lines     Exec  Cover   Missing
------------------------------------------------------------------------------
src/pybind11/algorithms/active_space.cpp      38       38   100%
src/pybind11/algorithms/davidson_solver.cpp
                                              35       34    97%   28
src/pybind11/algorithms/dynamical_correlation_calculator.cpp
                                              31       31   100%
src/pybind11/algorithms/factory_bindings.hpp
                                             288      239    83%   32,32,32,32,32,32,32,32-33,33,33,33,33,33,33,33-34,34,34,34,34,34,34,34-35,35,35,35,35,35,35,35-36,36,36,36,36,36,36,36,249,249,249,249,249,249,249,249,249
src/pybind11/algorithms/hamiltonian.cpp       36       36   100%
src/pybind11/algorithms/localizer.cpp         38       38   100%
src/pybind11/algorithms/mc.cpp                37       37   100%
src/pybind11/algorithms/mcscf.cpp             34       34   100%
src/pybind11/algorithms/pmc.cpp               36       35    97%   178
src/pybind11/algorithms/scf.cpp               35       35   100%
src/pybind11/algorithms/stability.cpp         34       34   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            247      238    96%   62,65,67,458,477,650,670,855,876
src/pybind11/data/lattice_graph.cpp          122       96    78%   20,23,25,27,29-30,51,53-54,66-69,71-72,249,476-478,482,501,512,615,617,619,621
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
                                             312      312   100%
src/pybind11/data/serialization.cpp            5        5   100%
src/pybind11/data/settings.cpp               834      570    68%   40-41,57-58,110-111,117-118,123-124,129,131,136,138,164-168,177-179,182-185,190-194,198-200,210-213,217-221,230-233,237-242,246-249,259-262,266-270,273-277,281-291,293-311,313-327,333,335,337-338,342,345-347,400,450,452-453,536,544-546,548,552,571-577,633-636,643-649,651,654,656,658-661,668,670,713,784,1444,1452,1458,1461,1580,1614,1692,1755,1780,1805,1831,1895,1983-1984,1986-1990,2024-2028,2030-2035,2086,2140,2166-2167,2169,2172-2175,2201,2243-2244,2246-2247,2278-2279,2281,2284-2287,2314-2316,2337-2339,2341-2342,2361-2367,2387-2389,2391-2392,2414-2418,2420-2425,2456-2457,2475-2481,2503-2504,2522-2528,2658
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                       46       46   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           6        6   100%
------------------------------------------------------------------------------
TOTAL                                       4320     3810    88%
------------------------------------------------------------------------------

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