MIFNO notebook (#161)

* MIFNO notebook. Added to tests and sphinx docs

Co-authored-by: Valentin Senicourt <valentin.senicourt@1qbit.com>
Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com>

docs/source/mifno.ipynb

@@ -0,0 +1 @@
+../../examples/mifno.ipynb

docs/source/tutorials.rst

@@ -10,3 +10,4 @@ Tutorials
    dmet
    problem_decomposition_oniom
    qemist_cloud_hardware_experiments_braket
+   mifno

examples/data/HF_MIFNO_trunc2.json

@@ -0,0 +1 @@
+{"energy_total": -100.2187315187088, "energy_correlation": -0.19931281562172387, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0], "active_occupied_orbital_space": [1, 2, 3, 4], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "subproblem_data": {"1": {"(1,)": {"energy_total": -100.03350211221324, "energy_correlation": -0.014083409126172342, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 2, 3, 4], "active_occupied_orbital_space": [1], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.012363149321894081, "mp2_active_space_correlation": -0.006168010674001518, "correction": -0.006195138647892564, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/c79c6e241cce3aca82d30b0501c61ecf7f68f716a343ee0f1afdcd49e26445bc", "s3_bucket_name": "qemistmocoefficients", "key": "c79c6e241cce3aca82d30b0501c61ecf7f68f716a343ee0f1afdcd49e26445bc"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 0, "epsilon": -0.014083409126172342}, "(2,)": {"energy_total": -100.04665049929235, "energy_correlation": -0.027231796205285264, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 3, 4], "active_occupied_orbital_space": [2], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.021413164525425056, "mp2_active_space_correlation": -0.014286289471253459, "correction": -0.007126875054171597, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/028fb1443ca635d67a827434b1d9f7e955961b113c8cbecc984fdccb7baeeaf1", "s3_bucket_name": "qemistmocoefficients", "key": "028fb1443ca635d67a827434b1d9f7e955961b113c8cbecc984fdccb7baeeaf1"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 1, "epsilon": -0.027231796205285264}, "(3,)": {"energy_total": -100.03871793378927, "energy_correlation": -0.019299230702202408, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 2, 4], "active_occupied_orbital_space": [3], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 2, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.016602198780051036, "mp2_active_space_correlation": -0.007948611810499292, "correction": -0.008653586969551744, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/1e2c115702147a9f0cf78d042e09efaf4eb33e8b83c8e16d874c40e90adc3354", "s3_bucket_name": "qemistmocoefficients", "key": "1e2c115702147a9f0cf78d042e09efaf4eb33e8b83c8e16d874c40e90adc3354"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 2, "epsilon": -0.019299230702202408}, "(4,)": {"energy_total": -100.03871793378914, "energy_correlation": -0.01929923070207451, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 2, 3], "active_occupied_orbital_space": [4], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.016602198780029328, "mp2_active_space_correlation": -0.00794861181026827, "correction": -0.008653586969761057, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/59eb9c2925fdc2a715e5b99c80c37b2641767e26c1b9330cf710c72d22bf0fce", "s3_bucket_name": "qemistmocoefficients", "key": "59eb9c2925fdc2a715e5b99c80c37b2641767e26c1b9330cf710c72d22bf0fce"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 3, "epsilon": -0.01929923070207451}}, "2": {"(1, 2)": {"energy_total": -100.07259552838033, "energy_correlation": -0.05317682529326362, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 3, 4], "active_occupied_orbital_space": [1, 2], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.046304912275711, "mp2_active_space_correlation": -0.016182153128560244, "correction": -0.030122759147150756, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/343c1032acfbff784010cb8fd09b8e9d68874fe41636d699c5f2cf9dff4e2bfa", "s3_bucket_name": "qemistmocoefficients", "key": "343c1032acfbff784010cb8fd09b8e9d68874fe41636d699c5f2cf9dff4e2bfa"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 4, "epsilon": -0.011861619961806014}, "(1, 3)": {"energy_total": -100.07029699353403, "energy_correlation": -0.050878290446959795, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 2, 4], "active_occupied_orbital_space": [1, 3], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 2, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.04832346577241511, "mp2_active_space_correlation": -0.008207007975439879, "correction": -0.04011645779697523, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/ff392c82769ecfd5008df90136fa510607703641e8138df9b0bd9d24416ff9d8", "s3_bucket_name": "qemistmocoefficients", "key": "ff392c82769ecfd5008df90136fa510607703641e8138df9b0bd9d24416ff9d8"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 5, "epsilon": -0.017495650618585046}, "(1, 4)": {"energy_total": -100.07029699353454, "energy_correlation": -0.050878290447471386, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 2, 3], "active_occupied_orbital_space": [1, 4], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 2, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.04832346577294517, "mp2_active_space_correlation": -0.008207007975441737, "correction": -0.04011645779750343, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/3c1c646f4a81611746f9e9294df2edff151a95fb770fc2d92ad14bac505987bb", "s3_bucket_name": "qemistmocoefficients", "key": "3c1c646f4a81611746f9e9294df2edff151a95fb770fc2d92ad14bac505987bb"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 6, "epsilon": -0.017495650619224534}, "(2, 3)": {"energy_total": -100.08813696496605, "energy_correlation": -0.06871826187898478, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 4], "active_occupied_orbital_space": [2, 3], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.06304233884321589, "mp2_active_space_correlation": -0.014345292821270913, "correction": -0.048697046021944974, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/c9ec3399319a9af618a3f4708c02836314adcfc4cb2b0c20c71c83f4907fc05d", "s3_bucket_name": "qemistmocoefficients", "key": "c9ec3399319a9af618a3f4708c02836314adcfc4cb2b0c20c71c83f4907fc05d"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 7, "epsilon": -0.022187234971497105}, "(2, 4)": {"energy_total": -100.08813696496622, "energy_correlation": -0.0687182618791553, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 3], "active_occupied_orbital_space": [2, 4], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.06304233884361277, "mp2_active_space_correlation": -0.014345292821206843, "correction": -0.048697046022405925, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/537f6839e18522d3971aa0ffc0bf6891593cdbeaeded4a31906a89a9863b3474", "s3_bucket_name": "qemistmocoefficients", "key": "537f6839e18522d3971aa0ffc0bf6891593cdbeaeded4a31906a89a9863b3474"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 8, "epsilon": -0.022187234971795533}, "(3, 4)": {"energy_total": -100.08618892223443, "energy_correlation": -0.06677021914735803, "complete_orbital_space": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "occupied_orbital_space": [0, 1, 2, 3, 4], "virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_occupied_orbital_space": [0, 1, 2], "active_occupied_orbital_space": [3, 4], "frozen_virtual_orbital_space": [], "active_virtual_orbital_space": [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_orbitals_truncated": [0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "frozen_virtual_orbital_space_truncated": [6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18], "active_virtual_orbital_space_truncated": [5], "mp2_correlation": -0.06406964690618673, "mp2_active_space_correlation": -0.008038158436627307, "correction": -0.05603148846955942, "mo_coefficients": {"s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/e767f30e40ac36b740383016acc2eecc934c47820f6f8701b1fb38cf6db9477f", "s3_bucket_name": "qemistmocoefficients", "key": "e767f30e40ac36b740383016acc2eecc934c47820f6f8701b1fb38cf6db9477f"}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14, "problem_handle": 9, "epsilon": -0.028171757743081116}}}, "mean_field_energy": -100.01941870308707, "num_elec": 10, "num_basis": 7, "num_occupied": 5, "num_virtual": 14}