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Resource estimation using %estimate for LiH using |G> freezes

Open guenp opened this issue 5 years ago • 0 comments

Describe the bug When I use the Broombridge file for the LiH sample from the Quantum repo and use the |G> state initial state estimation to run a simulation using %simulate, it runs in approx 30 seconds. However, when I run %estimate on the same input data, the kernel does not respond even after a considerable time (hours).

To Reproduce

To run the simulation for LiH using the |G> state as initial inputs state to a Trotterization circuit, run

%simulate GetEnergyByTrotterization {"JWEncodedData": {"@type": "tuple", "Item1": 12, "Item2": {"@type": "tuple", "Item1": [{"@type": "tuple", "Item1": [0], "Item2": [1.0055942933000002]}, {"@type": "tuple", "Item1": [1], "Item2": [1.0055942933000002]}, {"@type": "tuple", "Item1": [2], "Item2": [-0.1192061208499999]}, {"@type": "tuple", "Item1": [3], "Item2": [-0.1192061208499999]}, {"@type": "tuple", "Item1": [4], "Item2": [-0.19822576295000002]}, {"@type": "tuple", "Item1": [5], "Item2": [-0.19822576295000002]}, {"@type": "tuple", "Item1": [6], "Item2": [-0.2308248734999999]}, {"@type": "tuple", "Item1": [7], "Item2": [-0.2308248734999999]}, {"@type": "tuple", "Item1": [8], "Item2": [-0.2308248734999999]}, {"@type": "tuple", "Item1": [9], "Item2": [-0.2308248734999999]}, {"@type": "tuple", "Item1": [10], "Item2": [-0.38163131627499997]}, {"@type": "tuple", "Item1": [11], "Item2": [-0.38163131627499997]}], "Item2": [{"@type": "tuple", "Item1": [0, 1], "Item2": [0.414658532425]}, {"@type": "tuple", "Item1": [0, 2], "Item2": [0.08768827905]}, {"@type": "tuple", "Item1": [0, 3], "Item2": [0.0909544109]}, {"@type": "tuple", "Item1": [0, 4], "Item2": [0.09345968075]}, {"@type": "tuple", "Item1": [0, 5], "Item2": [0.09888286945]}, {"@type": "tuple", "Item1": [0, 6], "Item2": [0.096625958325]}, {"@type": "tuple", "Item1": [0, 7], "Item2": [0.099080359675]}, {"@type": "tuple", "Item1": [0, 8], "Item2": [0.096625958325]}, {"@type": "tuple", "Item1": [0, 9], "Item2": [0.099080359675]}, {"@type": "tuple", "Item1": [0, 10], "Item2": [0.08820890167499999]}, {"@type": "tuple", "Item1": [0, 11], "Item2": [0.0904126659]}, {"@type": "tuple", "Item1": [1, 2], "Item2": [0.0909544109]}, {"@type": "tuple", "Item1": [1, 3], "Item2": [0.08768827905]}, {"@type": "tuple", "Item1": [1, 4], "Item2": [0.09888286945]}, {"@type": "tuple", "Item1": [1, 5], "Item2": [0.09345968075]}, {"@type": "tuple", "Item1": [1, 6], "Item2": [0.099080359675]}, {"@type": "tuple", "Item1": [1, 7], "Item2": [0.096625958325]}, {"@type": "tuple", "Item1": [1, 8], "Item2": [0.099080359675]}, {"@type": "tuple", "Item1": [1, 9], "Item2": [0.096625958325]}, {"@type": "tuple", "Item1": [1, 10], "Item2": [0.0904126659]}, {"@type": "tuple", "Item1": [1, 11], "Item2": [0.08820890167499999]}, {"@type": "tuple", "Item1": [2, 3], "Item2": [0.121412234825]}, {"@type": "tuple", "Item1": [2, 4], "Item2": [0.052406223625]}, {"@type": "tuple", "Item1": [2, 5], "Item2": [0.0557336704]}, {"@type": "tuple", "Item1": [2, 6], "Item2": [0.061424537450000004]}, {"@type": "tuple", "Item1": [2, 7], "Item2": [0.06724759245]}, {"@type": "tuple", "Item1": [2, 8], "Item2": [0.061424537450000004]}, {"@type": "tuple", "Item1": [2, 9], "Item2": [0.06724759245]}, {"@type": "tuple", "Item1": [2, 10], "Item2": [0.08216828755]}, {"@type": "tuple", "Item1": [2, 11], "Item2": [0.1132165809]}, {"@type": "tuple", "Item1": [3, 4], "Item2": [0.0557336704]}, {"@type": "tuple", "Item1": [3, 5], "Item2": [0.052406223625]}, {"@type": "tuple", "Item1": [3, 6], "Item2": [0.06724759245]}, {"@type": "tuple", "Item1": [3, 7], "Item2": [0.061424537450000004]}, {"@type": "tuple", "Item1": [3, 8], "Item2": [0.06724759245]}, {"@type": "tuple", "Item1": [3, 9], "Item2": [0.061424537450000004]}, {"@type": "tuple", "Item1": [3, 10], "Item2": [0.1132165809]}, {"@type": "tuple", "Item1": [3, 11], "Item2": [0.08216828755]}, {"@type": "tuple", "Item1": [4, 5], "Item2": [0.0844051168]}, {"@type": "tuple", "Item1": [4, 6], "Item2": [0.060164355649999994]}, {"@type": "tuple", "Item1": [4, 7], "Item2": [0.07048247675]}, {"@type": "tuple", "Item1": [4, 8], "Item2": [0.060164355649999994]}, {"@type": "tuple", "Item1": [4, 9], "Item2": [0.07048247675]}, {"@type": "tuple", "Item1": [4, 10], "Item2": [0.053691991925]}, {"@type": "tuple", "Item1": [4, 11], "Item2": [0.06031951715]}, {"@type": "tuple", "Item1": [5, 6], "Item2": [0.07048247675]}, {"@type": "tuple", "Item1": [5, 7], "Item2": [0.060164355649999994]}, {"@type": "tuple", "Item1": [5, 8], "Item2": [0.07048247675]}, {"@type": "tuple", "Item1": [5, 9], "Item2": [0.060164355649999994]}, {"@type": "tuple", "Item1": [5, 10], "Item2": [0.06031951715]}, {"@type": "tuple", "Item1": [5, 11], "Item2": [0.053691991925]}, {"@type": "tuple", "Item1": [6, 7], "Item2": [0.0782363778]}, {"@type": "tuple", "Item1": [6, 8], "Item2": [0.06558452314999999]}, {"@type": "tuple", "Item1": [6, 9], "Item2": [0.069801808025]}, {"@type": "tuple", "Item1": [6, 10], "Item2": [0.06201061952499999]}, {"@type": "tuple", "Item1": [6, 11], "Item2": [0.06695050735]}, {"@type": "tuple", "Item1": [7, 8], "Item2": [0.069801808025]}, {"@type": "tuple", "Item1": [7, 9], "Item2": [0.06558452314999999]}, {"@type": "tuple", "Item1": [7, 10], "Item2": [0.06695050735]}, {"@type": "tuple", "Item1": [7, 11], "Item2": [0.06201061952499999]}, {"@type": "tuple", "Item1": [8, 9], "Item2": [0.0782363778]}, {"@type": "tuple", "Item1": [8, 10], "Item2": [0.06201061952499999]}, {"@type": "tuple", "Item1": [8, 11], "Item2": [0.06695050735]}, {"@type": "tuple", "Item1": [9, 10], "Item2": [0.06695050735]}, {"@type": "tuple", "Item1": [9, 11], "Item2": [0.06201061952499999]}, {"@type": "tuple", "Item1": [10, 11], "Item2": [0.113227052625]}], "Item3": [{"@type": "tuple", "Item1": [0, 2], "Item2": [0.014146087899999993]}, {"@type": "tuple", "Item1": [0, 1, 1, 2], "Item2": [0.02765908875]}, {"@type": "tuple", "Item1": [0, 3, 3, 2], "Item2": [-0.00149635195]}, {"@type": "tuple", "Item1": [0, 4, 4, 2], "Item2": [0.002764474925]}, {"@type": "tuple", "Item1": [0, 5, 5, 2], "Item2": [0.002723979675]}, {"@type": "tuple", "Item1": [0, 6, 6, 2], "Item2": [0.0029433307499999997]}, {"@type": "tuple", "Item1": [0, 7, 7, 2], "Item2": [0.001075957]}, {"@type": "tuple", "Item1": [0, 8, 8, 2], "Item2": [0.0029433307499999997]}, {"@type": "tuple", "Item1": [0, 9, 9, 2], "Item2": [0.001075957]}, {"@type": "tuple", "Item1": [0, 10, 10, 2], "Item2": [-0.00074433915]}, {"@type": "tuple", "Item1": [0, 11, 11, 2], "Item2": [-0.00076604205]}, {"@type": "tuple", "Item1": [0, 4], "Item2": [0.025257191675]}, {"@type": "tuple", "Item1": [0, 1, 1, 4], "Item2": [0.03469357285]}, {"@type": "tuple", "Item1": [0, 2, 2, 4], "Item2": [0.003077753025]}, {"@type": "tuple", "Item1": [0, 3, 3, 4], "Item2": [0.00389910015]}, {"@type": "tuple", "Item1": [0, 5, 5, 4], "Item2": [-0.000445856125]}, {"@type": "tuple", "Item1": [0, 6, 6, 4], "Item2": [0.00381106165]}, {"@type": "tuple", "Item1": [0, 7, 7, 4], "Item2": [0.00124561005]}, {"@type": "tuple", "Item1": [0, 8, 8, 4], "Item2": [0.00381106165]}, {"@type": "tuple", "Item1": [0, 9, 9, 4], "Item2": [0.00124561005]}, {"@type": "tuple", "Item1": [0, 10, 10, 4], "Item2": [0.0039129632]}, {"@type": "tuple", "Item1": [0, 11, 11, 4], "Item2": [0.002832783925]}, {"@type": "tuple", "Item1": [0, 10], "Item2": [-0.001981169474999999]}, {"@type": "tuple", "Item1": [0, 1, 1, 10], "Item2": [-0.0137247395]}, {"@type": "tuple", "Item1": [0, 2, 2, 10], "Item2": [0.0028621717]}, {"@type": "tuple", "Item1": [0, 3, 3, 10], "Item2": [0.0017456913]}, {"@type": "tuple", "Item1": [0, 4, 4, 10], "Item2": [-0.001558478925]}, {"@type": "tuple", "Item1": [0, 5, 5, 10], "Item2": [-0.002651155025]}, {"@type": "tuple", "Item1": [0, 6, 6, 10], "Item2": [-0.001701056025]}, {"@type": "tuple", "Item1": [0, 7, 7, 10], "Item2": [-0.000168633725]}, {"@type": "tuple", "Item1": [0, 8, 8, 10], "Item2": [-0.001701056025]}, {"@type": "tuple", "Item1": [0, 9, 9, 10], "Item2": [-0.000168633725]}, {"@type": "tuple", "Item1": [0, 11, 11, 10], "Item2": [0.000813306425]}, {"@type": "tuple", "Item1": [1, 3], "Item2": [0.014146087899999993]}, {"@type": "tuple", "Item1": [1, 0, 0, 3], "Item2": [0.02765908875]}, {"@type": "tuple", "Item1": [1, 2, 2, 3], "Item2": [-0.00149635195]}, {"@type": "tuple", "Item1": [1, 4, 4, 3], "Item2": [0.002723979675]}, {"@type": "tuple", "Item1": [1, 5, 5, 3], "Item2": [0.002764474925]}, {"@type": "tuple", "Item1": [1, 6, 6, 3], "Item2": [0.001075957]}, {"@type": "tuple", "Item1": [1, 7, 7, 3], "Item2": [0.0029433307499999997]}, {"@type": "tuple", "Item1": [1, 8, 8, 3], "Item2": [0.001075957]}, {"@type": "tuple", "Item1": [1, 9, 9, 3], "Item2": [0.0029433307499999997]}, {"@type": "tuple", "Item1": [1, 10, 10, 3], "Item2": [-0.00076604205]}, {"@type": "tuple", "Item1": [1, 11, 11, 3], "Item2": [-0.00074433915]}, {"@type": "tuple", "Item1": [1, 5], "Item2": [0.025257191675]}, {"@type": "tuple", "Item1": [1, 0, 0, 5], "Item2": [0.03469357285]}, {"@type": "tuple", "Item1": [1, 2, 2, 5], "Item2": [0.00389910015]}, {"@type": "tuple", "Item1": [1, 3, 3, 5], "Item2": [0.003077753025]}, {"@type": "tuple", "Item1": [1, 4, 4, 5], "Item2": [-0.000445856125]}, {"@type": "tuple", "Item1": [1, 6, 6, 5], "Item2": [0.00124561005]}, {"@type": "tuple", "Item1": [1, 7, 7, 5], "Item2": [0.00381106165]}, {"@type": "tuple", "Item1": [1, 8, 8, 5], "Item2": [0.00124561005]}, {"@type": "tuple", "Item1": [1, 9, 9, 5], "Item2": [0.00381106165]}, {"@type": "tuple", "Item1": [1, 10, 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"Item2": [0.0056714703]}, {"@type": "tuple", "Item1": [2, 5, 5, 10], "Item2": [0.0032567714]}, {"@type": "tuple", "Item1": [2, 6, 6, 10], "Item2": [-0.0005175483750000003]}, {"@type": "tuple", "Item1": [2, 7, 7, 10], "Item2": [0.004374673975]}, {"@type": "tuple", "Item1": [2, 8, 8, 10], "Item2": [-0.0005175483750000003]}, {"@type": "tuple", "Item1": [2, 9, 9, 10], "Item2": [0.004374673975]}, {"@type": "tuple", "Item1": [2, 11, 11, 10], "Item2": [-0.03316068115]}, {"@type": "tuple", "Item1": [3, 5], "Item2": [-0.007397762624999998]}, {"@type": "tuple", "Item1": [3, 0, 0, 5], "Item2": [-0.0034906101]}, {"@type": "tuple", "Item1": [3, 1, 1, 5], "Item2": [-0.000703518925]}, {"@type": "tuple", "Item1": [3, 2, 2, 5], "Item2": [0.0122473919]}, {"@type": "tuple", "Item1": [3, 4, 4, 5], "Item2": [-0.001950206725]}, {"@type": "tuple", "Item1": [3, 6, 6, 5], "Item2": [-0.001508417225]}, {"@type": "tuple", "Item1": [3, 7, 7, 5], "Item2": [0.003316285425]}, {"@type": "tuple", "Item1": [3, 8, 8, 5], "Item2": [-0.001508417225]}, {"@type": "tuple", "Item1": [3, 9, 9, 5], "Item2": [0.003316285425]}, {"@type": "tuple", "Item1": [3, 10, 10, 5], "Item2": [0.010909445325]}, {"@type": "tuple", "Item1": [3, 11, 11, 5], "Item2": [0.002876050449999999]}, {"@type": "tuple", "Item1": [3, 11], "Item2": [0.004971059225000005]}, {"@type": "tuple", "Item1": [3, 0, 0, 11], "Item2": [0.0110530269]}, {"@type": "tuple", "Item1": [3, 1, 1, 11], "Item2": [0.00879551085]}, {"@type": "tuple", "Item1": [3, 2, 2, 11], "Item2": [-0.031395666825]}, {"@type": "tuple", "Item1": [3, 4, 4, 11], "Item2": [0.0032567714]}, {"@type": "tuple", "Item1": [3, 5, 5, 11], "Item2": [0.0056714703]}, {"@type": "tuple", "Item1": [3, 6, 6, 11], "Item2": [0.004374673975]}, {"@type": "tuple", "Item1": [3, 7, 7, 11], "Item2": [-0.0005175483750000003]}, {"@type": "tuple", "Item1": [3, 8, 8, 11], "Item2": [0.004374673975]}, {"@type": "tuple", "Item1": [3, 9, 9, 11], "Item2": [-0.0005175483750000003]}, {"@type": "tuple", "Item1": [3, 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"tuple", "Item1": [5, 6, 7, 10], "Item2": [0.0, 0.003419102, 0.0, -0.003419102]}, {"@type": "tuple", "Item1": [5, 8, 9, 10], "Item2": [0.0, 0.003419102, 0.0, -0.003419102]}, {"@type": "tuple", "Item1": [6, 7, 8, 9], "Item2": [0.0, -0.004217284875, 0.0, 0.004217284875]}, {"@type": "tuple", "Item1": [6, 7, 10, 11], "Item2": [0.0, -0.004939887825, 0.0, 0.004939887825]}, {"@type": "tuple", "Item1": [8, 9, 10, 11], "Item2": [0.0, -0.004939887825, 0.0, 0.004939887825]}]}, "Item3": {"@type": "tuple", "Item1": 2, "Item2": [{"@type": "tuple", "Item1": {"@type": "tuple", "Item1": -0.993182561322233, "Item2": 0.0}, "Item2": [0, 1, 2, 3]}, {"@type": "tuple", "Item1": {"@type": "tuple", "Item1": 0.116569292206005, "Item2": 0.0}, "Item2": [0, 1, 10, 11]}]}, "Item4": -4.143398655138379}, "nBitsPrecision": 7, "trotterStepSize": 0.4, "trotterOrder": 1}

This data shown above is generated from the given Broombridge file using the qsharp.chemistry package.

To run the resource estimation, run the above command but replace %simulate with %estimate.

The same behavior occurs when using a Broombridge v0.1 file generated with NWChem.

Expected behavior I expect resource estimation to give me an answer in time that is around the same order of magnitude as %simulate.

System information

  • OS: Ubuntu
  • Version 20.04.1 LTS Running Q# in IQ# kernel via Docker on WSL2

Additional context When simulating the same molecule using the UCCSD ground state estimation, both the resource estimation and simulation work.

guenp avatar Oct 23 '20 20:10 guenp