Fix MI-FNO link after QEMIST Cloud update (#169)

MI-FNO fix, usecase changed on notebook, tests adjusted

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

examples/data/10837505518890413.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59060355935776, "num_occupied": 5, "mo_coefficients": {"key": "602aaf1e631b2b221229c89eb11f9b1213d4bbb5d08bdbdea97551b03ee7a965", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/602aaf1e631b2b221229c89eb11f9b1213d4bbb5d08bdbdea97551b03ee7a965", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.013318664492660384, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.019845967743520987, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 3, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.013318664492660384, "active_occupied_orbital_space": [2], "frozen_occupied_orbital_space": [0, 1, 3, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/13137250052500985.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59545824300656, "num_occupied": 5, "mo_coefficients": {"key": "9133b1ecbe3c6a05b1c29ca8dac9c82eceb210aba0321ec1083c47aca0d6238a", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/9133b1ecbe3c6a05b1c29ca8dac9c82eceb210aba0321ec1083c47aca0d6238a", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.01634763407635433, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.02470065139230826, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 3], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.01634763407635433, "active_occupied_orbital_space": [1, 2, 4], "frozen_occupied_orbital_space": [0, 3], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/13411621153304012.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57269689990298, "num_occupied": 5, "mo_coefficients": {"key": "a0267e68627a0a487e8b7007908a64554cf753a39a697183e57ee1011f95f599", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/a0267e68627a0a487e8b7007908a64554cf753a39a697183e57ee1011f95f599", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.0015718356067048957, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.001939308288726238, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 2, 3], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.0015718356067048957, "active_occupied_orbital_space": [1, 4], "frozen_occupied_orbital_space": [0, 2, 3], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/17864205159132665.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59288073657676, "num_occupied": 5, "mo_coefficients": {"key": "8f67ecc12b030255d8bf6e1b64407f4fe3a896f992eebcfc5abc90a270962c57", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/8f67ecc12b030255d8bf6e1b64407f4fe3a896f992eebcfc5abc90a270962c57", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.01483330965958132, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.02212314496252077, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.01483330965958132, "active_occupied_orbital_space": [2, 3, 4], "frozen_occupied_orbital_space": [0, 1], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/22700772126125516.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59231039410528, "num_occupied": 5, "mo_coefficients": {"key": "7a5eefc86cfea46bb3ab9289798dfa2b68121c12ff2cbed9843eee98e2162afa", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/7a5eefc86cfea46bb3ab9289798dfa2b68121c12ff2cbed9843eee98e2162afa", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.014325433164161166, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.021552802491015655, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.014325433164161166, "active_occupied_orbital_space": [2, 3], "frozen_occupied_orbital_space": [0, 1, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/23150438022147532.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57229743360722, "num_occupied": 5, "mo_coefficients": {"key": "8998af99e2c438a5a463c6a10d92fee805c102e674b24ff9604a6a7f4e2923c9", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/8998af99e2c438a5a463c6a10d92fee805c102e674b24ff9604a6a7f4e2923c9", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.0010923470641645272, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.0015398419929653071, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 2], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.0010923470641645272, "active_occupied_orbital_space": [3, 4], "frozen_occupied_orbital_space": [0, 1, 2], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/27549614109650380.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59123506819576, "num_occupied": 5, "mo_coefficients": {"key": "a74b5e75cc8342338285ec5c21b34ca0c28253c8bd3638cdc15e2014e6a52608", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/a74b5e75cc8342338285ec5c21b34ca0c28253c8bd3638cdc15e2014e6a52608", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.013826825019851592, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.020477476581518772, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 3], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.013826825019851592, "active_occupied_orbital_space": [2, 4], "frozen_occupied_orbital_space": [0, 1, 3], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/30910159730798073.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.5961086913798, "num_occupied": 5, "mo_coefficients": {"key": "aaec1811c74b279bb82f59b2fc1dacb1a10e51a9f446db786e5a2cb6f9ef9055", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/aaec1811c74b279bb82f59b2fc1dacb1a10e51a9f446db786e5a2cb6f9ef9055", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.016799899631346846, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.02535109976555816, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.016799899631346846, "active_occupied_orbital_space": [1, 2, 3], "frozen_occupied_orbital_space": [0, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/31462118862908845.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57161942386708, "num_occupied": 5, "mo_coefficients": {"key": "6563088128d2023fe00b6183ec97f6d7e9ee7fee6f98b210a7cb459958453267", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/6563088128d2023fe00b6183ec97f6d7e9ee7fee6f98b210a7cb459958453267", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.0006169554583793449, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.0008618322528235467, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 2, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.0006169554583793449, "active_occupied_orbital_space": [3], "frozen_occupied_orbital_space": [0, 1, 2, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/49501973643554221.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57151339077046, "num_occupied": 5, "mo_coefficients": {"key": "5406a8d0edc395d208d8cca2a182c87e79548cf8c8749f3c1a56057048daf719", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/5406a8d0edc395d208d8cca2a182c87e79548cf8c8749f3c1a56057048daf719", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.0004747616714433467, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.0007557991562094912, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 1, 2, 3], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.0004747616714433467, "active_occupied_orbital_space": [4], "frozen_occupied_orbital_space": [0, 1, 2, 3], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/53405772498103756.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57286005089234, "num_occupied": 5, "mo_coefficients": {"key": "2de6c3980a54a264b6b56f13a7782893712a75b5d413b9b511ed7cc59a3264d8", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/2de6c3980a54a264b6b56f13a7782893712a75b5d413b9b511ed7cc59a3264d8", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.0017291890069870367, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.0021024592780918283, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 2, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.0017291890069870367, "active_occupied_orbital_space": [1, 3], "frozen_occupied_orbital_space": [0, 2, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/65302015864237516.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.59495305578172, "num_occupied": 5, "mo_coefficients": {"key": "d68fa7bb2d25465bd2e4e44a64025f97f941a3bcc2eb3669d048658aa63316fa", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/d68fa7bb2d25465bd2e4e44a64025f97f941a3bcc2eb3669d048658aa63316fa", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.01584310750078999, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.024195464167462433, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 3, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.01584310750078999, "active_occupied_orbital_space": [1, 2], "frozen_occupied_orbital_space": [0, 3, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}

examples/data/65652562505002413.json

@@ -0,0 +1 @@
+{"log_url": null, "num_elec": 10, "num_basis": 6, "correction": 0.0, "num_virtual": 1, "energy_total": -98.57208334193017, "num_occupied": 5, "mo_coefficients": {"key": "bbac2f1c57ce437717afd37c37f67a7631f72fd73376f192a0d2b13e4809902d", "s3_url": "https://qemistmocoefficients.s3.us-west-2.amazonaws.com/bbac2f1c57ce437717afd37c37f67a7631f72fd73376f192a0d2b13e4809902d", "s3_bucket_name": "qemistmocoefficients"}, "mp2_correlation": -0.001095456643034143, "mean_field_energy": -98.57075759161424, "energy_correlation": -0.0013257503158996542, "virtual_orbital_space": [5], "complete_orbital_space": [0, 1, 2, 3, 4, 5], "occupied_orbital_space": [0, 1, 2, 3, 4], "frozen_orbitals_truncated": [0, 2, 3, 4], "active_virtual_orbital_space": [5], "frozen_virtual_orbital_space": [], "mp2_active_space_correlation": -0.001095456643034143, "active_occupied_orbital_space": [1], "frozen_occupied_orbital_space": [0, 2, 3, 4], "active_virtual_orbital_space_truncated": [5], "frozen_virtual_orbital_space_truncated": [], "solve_time": 2, "sub_problems": []}