From 1313a6e319a63d8c22cd5158355a6eb635da5cc3 Mon Sep 17 00:00:00 2001 From: kevinsung Date: Wed, 25 Oct 2023 21:12:21 +0000 Subject: [PATCH] deploy: a2dcfc749fd37410bc7cab067dd5d623596cab07 --- .doctrees/environment.pickle | Bin 1486869 -> 1486684 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 24 ++-- .../tutorials/02-orbital-rotation.ipynb | 32 ++--- .../tutorials/03-double-factorized.ipynb | 80 +++++------ .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 62 ++++----- .../tutorials/05-entanglement-forging.ipynb | 28 ++-- .../tutorials/06-fermion-operator.ipynb | 130 +++++++++--------- .doctrees/tutorials/04-lucj.doctree | Bin 38270 -> 38282 bytes .../tutorials/05-entanglement-forging.doctree | Bin 15242 -> 15248 bytes .../tutorials/06-fermion-operator.doctree | Bin 41445 -> 41385 bytes _modules/ffsim/states/states.html | 4 +- searchindex.js | 2 +- tutorials/01-introduction.ipynb | 24 ++-- tutorials/02-orbital-rotation.ipynb | 32 ++--- tutorials/03-double-factorized.ipynb | 80 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z8u0Es@AZ=)d(Y^N-u+2RJ8yq!@*S_FNN%h2oxeAsf1~CEdIx*tcuQxhd+p=M$xpo- zlh@6?14z2T%P8%)d#~^;2)1`>-@LuO|DXXmnW^^loNRmUK&O4EGs9``n?5vSNXnqJ zEPF~HD##uYCrazH0dAe9cQDCsBvBUpaE&=nW<7)sCR#j zrf>rMJ{U=^p!aH7p$+#=;+VuG6H0UF?{YOB;~tX{aHg?wngmA`Yt?`Qh_x0ibGLqj z0|myeZ?t!$h0X09`sW*b(YdL&9==d7txoiAm;&^tb>8{#V?9#;Bi=oOO?cAmhJ(TZ zU#|VxTkpe=8gNnoa^tnP2mSi)4@RF-ZxbF6rLcQDoYEM(&*CI+M2cX?XCL2IhYb~E z@tHpT^-Ojh_FN|W^B0tD8R28MMxk9F*yNeabj96z=bF3qJM8C7dIvUg@Tx8GsbAF( X_vaU|-{Quc\n" ] } @@ -251,10 +251,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:09:14.865332Z", - "iopub.status.busy": "2023-10-25T21:09:14.864901Z", - "iopub.status.idle": "2023-10-25T21:10:37.437724Z", - "shell.execute_reply": "2023-10-25T21:10:37.436770Z" + "iopub.execute_input": "2023-10-25T21:11:02.693400Z", + "iopub.status.busy": "2023-10-25T21:11:02.692958Z", + "iopub.status.idle": "2023-10-25T21:12:09.530144Z", + "shell.execute_reply": "2023-10-25T21:12:09.529410Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.62861910565934\n", - " x: [-5.297e-01 2.313e+00 ... 1.027e-01 -1.973e-02]\n", - " nit: 383\n", - " jac: [-1.620e-04 1.251e-04 ... -1.535e-04 -6.253e-05]\n", - " nfev: 19364\n", - " njev: 412\n", + " fun: -77.62770871564896\n", + " x: [-9.623e-01 -5.263e-01 ... -3.172e-02 -8.555e-01]\n", + " nit: 308\n", + " jac: [-3.837e-05 2.700e-05 ... -2.416e-04 1.307e-04]\n", + " nfev: 15510\n", + " njev: 330\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb index f223132e7..3227f2554 100644 --- a/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb +++ b/.doctrees/nbsphinx/tutorials/05-entanglement-forging.ipynb @@ -14,10 +14,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:39.414976Z", - "iopub.status.busy": "2023-10-25T21:10:39.414738Z", - "iopub.status.idle": "2023-10-25T21:10:40.046047Z", - "shell.execute_reply": "2023-10-25T21:10:40.045221Z" + "iopub.execute_input": "2023-10-25T21:12:11.673616Z", + "iopub.status.busy": "2023-10-25T21:12:11.672795Z", + "iopub.status.idle": "2023-10-25T21:12:12.348762Z", + "shell.execute_reply": "2023-10-25T21:12:12.348017Z" } }, "outputs": [ @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:40.051563Z", - "iopub.status.busy": "2023-10-25T21:10:40.050070Z", - "iopub.status.idle": "2023-10-25T21:10:40.086396Z", - "shell.execute_reply": "2023-10-25T21:10:40.085654Z" + "iopub.execute_input": "2023-10-25T21:12:12.355062Z", + "iopub.status.busy": "2023-10-25T21:12:12.353268Z", + "iopub.status.idle": "2023-10-25T21:12:12.386849Z", + "shell.execute_reply": "2023-10-25T21:12:12.385685Z" } }, "outputs": [ @@ -101,7 +101,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -75.6836617444762\n" + "Energy at initialialization: -75.68366174447624\n" ] } ], @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:40.091649Z", - "iopub.status.busy": "2023-10-25T21:10:40.090388Z", - "iopub.status.idle": "2023-10-25T21:10:42.961067Z", - "shell.execute_reply": "2023-10-25T21:10:42.959963Z" + "iopub.execute_input": "2023-10-25T21:12:12.391967Z", + "iopub.status.busy": "2023-10-25T21:12:12.390555Z", + "iopub.status.idle": "2023-10-25T21:12:15.143624Z", + "shell.execute_reply": "2023-10-25T21:12:15.142690Z" } }, "outputs": [ @@ -150,7 +150,7 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.6944813109705\n", + " fun: -75.6944813112037\n", " x: [ 1.354e+00 9.651e-02 -1.863e-03 1.095e+00 -2.132e-01]\n", " nfev: 100\n", " maxcv: 0.0\n" diff --git a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb index b2e5583ee..3ca87fe26 100644 --- a/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb +++ b/.doctrees/nbsphinx/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:44.666327Z", - "iopub.status.busy": "2023-10-25T21:10:44.666058Z", - "iopub.status.idle": "2023-10-25T21:10:45.033749Z", - "shell.execute_reply": "2023-10-25T21:10:45.032787Z" + "iopub.execute_input": "2023-10-25T21:12:16.968803Z", + "iopub.status.busy": "2023-10-25T21:12:16.968376Z", + "iopub.status.idle": "2023-10-25T21:12:17.351575Z", + "shell.execute_reply": "2023-10-25T21:12:17.350726Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.037258Z", - "iopub.status.busy": "2023-10-25T21:10:45.036654Z", - "iopub.status.idle": "2023-10-25T21:10:45.041873Z", - "shell.execute_reply": "2023-10-25T21:10:45.041283Z" + "iopub.execute_input": "2023-10-25T21:12:17.356987Z", + "iopub.status.busy": "2023-10-25T21:12:17.355642Z", + "iopub.status.idle": "2023-10-25T21:12:17.363335Z", + "shell.execute_reply": "2023-10-25T21:12:17.362598Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.045016Z", - "iopub.status.busy": "2023-10-25T21:10:45.044557Z", - "iopub.status.idle": "2023-10-25T21:10:45.052305Z", - "shell.execute_reply": "2023-10-25T21:10:45.051673Z" + "iopub.execute_input": "2023-10-25T21:12:17.368227Z", + "iopub.status.busy": "2023-10-25T21:12:17.366987Z", + "iopub.status.idle": "2023-10-25T21:12:17.375257Z", + "shell.execute_reply": "2023-10-25T21:12:17.374563Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0)): -0.5,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_a(0), des_a(3)): 1,\n", " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", + " (cre_a(3), des_a(0)): -0.5\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.055512Z", - "iopub.status.busy": "2023-10-25T21:10:45.054924Z", - "iopub.status.idle": "2023-10-25T21:10:45.059637Z", - "shell.execute_reply": "2023-10-25T21:10:45.058917Z" + "iopub.execute_input": "2023-10-25T21:12:17.380175Z", + "iopub.status.busy": "2023-10-25T21:12:17.378948Z", + "iopub.status.idle": "2023-10-25T21:12:17.387303Z", + "shell.execute_reply": "2023-10-25T21:12:17.386448Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", + " (cre_b(2)): -5,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", + " (cre_a(3), des_a(0)): 0+3j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.062610Z", - "iopub.status.busy": "2023-10-25T21:10:45.062190Z", - "iopub.status.idle": "2023-10-25T21:10:45.069055Z", - "shell.execute_reply": "2023-10-25T21:10:45.068285Z" + "iopub.execute_input": "2023-10-25T21:12:17.392188Z", + "iopub.status.busy": "2023-10-25T21:12:17.391005Z", + "iopub.status.idle": "2023-10-25T21:12:17.398439Z", + "shell.execute_reply": "2023-10-25T21:12:17.397662Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (des_b(3), des_a(3)): 0+1.25j,\n", " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(2), cre_a(0), des_a(3)): 2\n", + " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.072230Z", - "iopub.status.busy": "2023-10-25T21:10:45.071639Z", - "iopub.status.idle": "2023-10-25T21:10:45.075787Z", - "shell.execute_reply": "2023-10-25T21:10:45.075129Z" + "iopub.execute_input": "2023-10-25T21:12:17.403156Z", + "iopub.status.busy": "2023-10-25T21:12:17.401916Z", + "iopub.status.idle": "2023-10-25T21:12:17.408621Z", + "shell.execute_reply": "2023-10-25T21:12:17.407963Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.079733Z", - "iopub.status.busy": "2023-10-25T21:10:45.079372Z", - "iopub.status.idle": "2023-10-25T21:10:45.087071Z", - "shell.execute_reply": "2023-10-25T21:10:45.086312Z" + "iopub.execute_input": "2023-10-25T21:12:17.413202Z", + "iopub.status.busy": "2023-10-25T21:12:17.411778Z", + "iopub.status.idle": "2023-10-25T21:12:17.420533Z", + "shell.execute_reply": "2023-10-25T21:12:17.419894Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.090173Z", - "iopub.status.busy": "2023-10-25T21:10:45.089844Z", - "iopub.status.idle": "2023-10-25T21:10:45.100075Z", - "shell.execute_reply": "2023-10-25T21:10:45.099224Z" + "iopub.execute_input": "2023-10-25T21:12:17.424260Z", + "iopub.status.busy": "2023-10-25T21:12:17.423766Z", + "iopub.status.idle": "2023-10-25T21:12:17.434001Z", + "shell.execute_reply": "2023-10-25T21:12:17.433242Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([ 0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " -0.15725357-0.17502038j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.05261902-0.11277367j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.103541Z", - "iopub.status.busy": "2023-10-25T21:10:45.102951Z", - "iopub.status.idle": "2023-10-25T21:10:45.121719Z", - "shell.execute_reply": "2023-10-25T21:10:45.120911Z" + "iopub.execute_input": "2023-10-25T21:12:17.437184Z", + "iopub.status.busy": "2023-10-25T21:12:17.436716Z", + "iopub.status.idle": "2023-10-25T21:12:17.453924Z", + "shell.execute_reply": "2023-10-25T21:12:17.453177Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index 2a7c9249a9d1de2dbfc778a502c2fa90ed79d2ff..8f0c26e515bd4a9b85a75dc90806b9b155421d37 100644 GIT binary patch delta 2626 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     Returns:
         The one-particle reduced density matrix of the Slater determinant.
     """
-    # TODO figure out why mypy complains about this line with
-    # error: Need type annotation for "one_rdm"  [var-annotated]
-    one_rdm = np.zeros((2 * norb, 2 * norb), dtype=complex)  # type: ignore
+    one_rdm = np.zeros((2 * norb, 2 * norb), dtype=complex)
     alpha_orbitals = np.array(occupied_orbitals[0])
     beta_orbitals = np.array(occupied_orbitals[1]) + norb
     one_rdm[(alpha_orbitals, alpha_orbitals)] = 1
diff --git a/searchindex.js b/searchindex.js
index 8c146e16d..d2795f920 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
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module ffsim)": [[0, "ffsim.approx_eq"]], "conserves_particle_number() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_particle_number"]], "conserves_spin_z() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.conserves_spin_z"]], "constant (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.constant"]], "constant (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.constant"]], "core_energy (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.core_energy"]], "cre() (in module ffsim)": [[0, "ffsim.cre"]], "cre_a() (in module ffsim)": [[0, "ffsim.cre_a"]], "cre_b() (in module ffsim)": [[0, "ffsim.cre_b"]], "des() (in module ffsim)": [[0, "ffsim.des"]], "des_a() (in module ffsim)": [[0, "ffsim.des_a"]], "des_b() (in module ffsim)": [[0, "ffsim.des_b"]], "diag_coulomb_mats (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.diag_coulomb_mats"]], "diag_coulomb_mats_alpha_alpha (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_alpha"]], "diag_coulomb_mats_alpha_beta (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.diag_coulomb_mats_alpha_beta"]], "dim() (in module ffsim)": [[0, "ffsim.dim"]], "dims() (in module ffsim)": [[0, "ffsim.dims"]], "dipole_integrals (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.dipole_integrals"]], "expectation_power() (in module ffsim)": [[0, "ffsim.expectation_power"]], "expectation_product() (in module ffsim)": [[0, "ffsim.expectation_product"]], "ffsim": [[0, "module-ffsim"]], "final_orbital_rotation (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.final_orbital_rotation"]], "from_hartree_fock() (ffsim.moleculardata static method)": [[0, "ffsim.MolecularData.from_hartree_fock"]], "from_molecular_hamiltonian() (ffsim.doublefactorizedhamiltonian static method)": [[0, "ffsim.DoubleFactorizedHamiltonian.from_molecular_hamiltonian"]], "from_parameters() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_parameters"]], "from_t_amplitudes() (ffsim.ucjoperator static method)": [[0, "ffsim.UCJOperator.from_t_amplitudes"]], "hamiltonian (ffsim.moleculardata property)": [[0, "ffsim.MolecularData.hamiltonian"]], "indices_to_strings() (in module ffsim)": [[0, "ffsim.indices_to_strings"]], "linear_operator() (in module ffsim)": [[0, "ffsim.linear_operator"]], "many_body_order() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.many_body_order"]], "module": [[0, "module-ffsim"], [1, "module-ffsim.contract"], [2, "module-ffsim.linalg"], [3, "module-ffsim.random"], [4, "module-ffsim.testing"]], "multireference_state() (in module ffsim)": [[0, "ffsim.multireference_state"]], "n_reps (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.n_reps"]], "nelec (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.nelec"]], "norb (ffsim.doublefactorizedhamiltonian property)": [[0, "ffsim.DoubleFactorizedHamiltonian.norb"]], "norb (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.norb"]], "norb (ffsim.molecularhamiltonian property)": [[0, "ffsim.MolecularHamiltonian.norb"]], "norb (ffsim.ucjoperator property)": [[0, "ffsim.UCJOperator.norb"]], "normal_ordered() (ffsim.fermionoperator method)": [[0, "ffsim.FermionOperator.normal_ordered"]], "one_body_tensor (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.one_body_tensor"]], "one_body_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.one_body_tensor"]], "one_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.one_body_tensor"]], "one_hot() (in module ffsim)": [[0, "ffsim.one_hot"]], "orb (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.orb"]], "orbital_rotations (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.orbital_rotations"]], "orbital_rotations (ffsim.ucjoperator attribute)": [[0, "ffsim.UCJOperator.orbital_rotations"]], "orbital_symmetries (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.orbital_symmetries"]], "simulate_qdrift_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_qdrift_double_factorized"]], "simulate_trotter_double_factorized() (in module ffsim)": [[0, "ffsim.simulate_trotter_double_factorized"]], "slater_determinant() (in module ffsim)": [[0, "ffsim.slater_determinant"]], "slater_determinant_one_rdm() (in module ffsim)": [[0, "ffsim.slater_determinant_one_rdm"]], "spin (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.spin"]], "to_number_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_number_representation"]], "to_parameters() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_parameters"]], "to_t_amplitudes() (ffsim.ucjoperator method)": [[0, "ffsim.UCJOperator.to_t_amplitudes"]], "to_z_representation() (ffsim.doublefactorizedhamiltonian method)": [[0, "ffsim.DoubleFactorizedHamiltonian.to_z_representation"]], "trace() (in module ffsim)": [[0, "ffsim.trace"]], "two_body_tensor (ffsim.moleculardata attribute)": [[0, "ffsim.MolecularData.two_body_tensor"]], "two_body_tensor (ffsim.molecularhamiltonian attribute)": [[0, "ffsim.MolecularHamiltonian.two_body_tensor"]], "z_representation (ffsim.doublefactorizedhamiltonian attribute)": [[0, "ffsim.DoubleFactorizedHamiltonian.z_representation"]], "contract_diag_coulomb() (in module ffsim.contract)": [[1, "ffsim.contract.contract_diag_coulomb"]], "contract_num_op_sum() (in module ffsim.contract)": [[1, "ffsim.contract.contract_num_op_sum"]], "diag_coulomb_linop() (in module ffsim.contract)": [[1, "ffsim.contract.diag_coulomb_linop"]], "ffsim.contract": [[1, "module-ffsim.contract"]], "num_op_sum_linop() (in module ffsim.contract)": [[1, "ffsim.contract.num_op_sum_linop"]], "one_body_linop() (in module ffsim.contract)": [[1, "ffsim.contract.one_body_linop"]], "apply_matrix_to_slices() (in module ffsim.linalg)": [[2, "ffsim.linalg.apply_matrix_to_slices"]], "double_factorized() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized"]], "double_factorized_t2() (in module ffsim.linalg)": [[2, "ffsim.linalg.double_factorized_t2"]], "expm_multiply_taylor() (in module ffsim.linalg)": [[2, "ffsim.linalg.expm_multiply_taylor"]], "ffsim.linalg": [[2, "module-ffsim.linalg"]], "givens_decomposition() (in module ffsim.linalg)": [[2, "ffsim.linalg.givens_decomposition"]], "is_antihermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_antihermitian"]], "is_hermitian() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_hermitian"]], "is_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_orthogonal"]], "is_real_symmetric() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_real_symmetric"]], "is_special_orthogonal() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_special_orthogonal"]], "is_unitary() (in module ffsim.linalg)": [[2, "ffsim.linalg.is_unitary"]], "lup() (in module ffsim.linalg)": [[2, "ffsim.linalg.lup"]], "modified_cholesky() (in module ffsim.linalg)": [[2, "ffsim.linalg.modified_cholesky"]], "reduced_matrix() (in module ffsim.linalg)": [[2, "ffsim.linalg.reduced_matrix"]], "ffsim.random": [[3, "module-ffsim.random"]], "random_antihermitian() (in module ffsim.random)": [[3, "ffsim.random.random_antihermitian"]], "random_hermitian() (in module ffsim.random)": [[3, "ffsim.random.random_hermitian"]], "random_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_orthogonal"]], "random_real_symmetric_matrix() (in module ffsim.random)": [[3, "ffsim.random.random_real_symmetric_matrix"]], "random_special_orthogonal() (in module ffsim.random)": [[3, "ffsim.random.random_special_orthogonal"]], "random_statevector() (in module ffsim.random)": [[3, "ffsim.random.random_statevector"]], "random_t2_amplitudes() (in module ffsim.random)": [[3, "ffsim.random.random_t2_amplitudes"]], "random_two_body_tensor_real() (in module ffsim.random)": [[3, "ffsim.random.random_two_body_tensor_real"]], "random_unitary() (in module ffsim.random)": [[3, "ffsim.random.random_unitary"]], "ffsim.testing": [[4, "module-ffsim.testing"]], "random_nelec() (in module ffsim.testing)": [[4, "ffsim.testing.random_nelec"]], "random_occupied_orbitals() (in module ffsim.testing)": [[4, "ffsim.testing.random_occupied_orbitals"]]}})
\ No newline at end of file
diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb
index d47f2cc0e..f1cb415c1 100644
--- a/tutorials/01-introduction.ipynb
+++ b/tutorials/01-introduction.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:54.588592Z",
-     "iopub.status.busy": "2023-10-25T21:06:54.588000Z",
-     "iopub.status.idle": "2023-10-25T21:06:54.983656Z",
-     "shell.execute_reply": "2023-10-25T21:06:54.982821Z"
+     "iopub.execute_input": "2023-10-25T21:08:37.370047Z",
+     "iopub.status.busy": "2023-10-25T21:08:37.369618Z",
+     "iopub.status.idle": "2023-10-25T21:08:37.729712Z",
+     "shell.execute_reply": "2023-10-25T21:08:37.728661Z"
     }
    },
    "outputs": [],
@@ -62,10 +62,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:54.987917Z",
-     "iopub.status.busy": "2023-10-25T21:06:54.987520Z",
-     "iopub.status.idle": "2023-10-25T21:06:54.992694Z",
-     "shell.execute_reply": "2023-10-25T21:06:54.991423Z"
+     "iopub.execute_input": "2023-10-25T21:08:37.734177Z",
+     "iopub.status.busy": "2023-10-25T21:08:37.733587Z",
+     "iopub.status.idle": "2023-10-25T21:08:37.738009Z",
+     "shell.execute_reply": "2023-10-25T21:08:37.737381Z"
     }
    },
    "outputs": [],
@@ -93,10 +93,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:54.996114Z",
-     "iopub.status.busy": "2023-10-25T21:06:54.995720Z",
-     "iopub.status.idle": "2023-10-25T21:06:55.000745Z",
-     "shell.execute_reply": "2023-10-25T21:06:54.999964Z"
+     "iopub.execute_input": "2023-10-25T21:08:37.741569Z",
+     "iopub.status.busy": "2023-10-25T21:08:37.741092Z",
+     "iopub.status.idle": "2023-10-25T21:08:37.744522Z",
+     "shell.execute_reply": "2023-10-25T21:08:37.743856Z"
     }
    },
    "outputs": [],
diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb
index 5094d123b..3235216ef 100644
--- a/tutorials/02-orbital-rotation.ipynb
+++ b/tutorials/02-orbital-rotation.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:57.080519Z",
-     "iopub.status.busy": "2023-10-25T21:06:57.080023Z",
-     "iopub.status.idle": "2023-10-25T21:06:57.466704Z",
-     "shell.execute_reply": "2023-10-25T21:06:57.465754Z"
+     "iopub.execute_input": "2023-10-25T21:08:39.742918Z",
+     "iopub.status.busy": "2023-10-25T21:08:39.742349Z",
+     "iopub.status.idle": "2023-10-25T21:08:40.131149Z",
+     "shell.execute_reply": "2023-10-25T21:08:40.130262Z"
     }
    },
    "outputs": [],
@@ -111,10 +111,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:57.471609Z",
-     "iopub.status.busy": "2023-10-25T21:06:57.471207Z",
-     "iopub.status.idle": "2023-10-25T21:06:57.509773Z",
-     "shell.execute_reply": "2023-10-25T21:06:57.508635Z"
+     "iopub.execute_input": "2023-10-25T21:08:40.135978Z",
+     "iopub.status.busy": "2023-10-25T21:08:40.135513Z",
+     "iopub.status.idle": "2023-10-25T21:08:40.175106Z",
+     "shell.execute_reply": "2023-10-25T21:08:40.174099Z"
     }
    },
    "outputs": [],
@@ -158,10 +158,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:57.513608Z",
-     "iopub.status.busy": "2023-10-25T21:06:57.513367Z",
-     "iopub.status.idle": "2023-10-25T21:06:57.535938Z",
-     "shell.execute_reply": "2023-10-25T21:06:57.535161Z"
+     "iopub.execute_input": "2023-10-25T21:08:40.180565Z",
+     "iopub.status.busy": "2023-10-25T21:08:40.179394Z",
+     "iopub.status.idle": "2023-10-25T21:08:40.194618Z",
+     "shell.execute_reply": "2023-10-25T21:08:40.193830Z"
     }
    },
    "outputs": [],
@@ -201,10 +201,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:57.539737Z",
-     "iopub.status.busy": "2023-10-25T21:06:57.539509Z",
-     "iopub.status.idle": "2023-10-25T21:06:57.546884Z",
-     "shell.execute_reply": "2023-10-25T21:06:57.546144Z"
+     "iopub.execute_input": "2023-10-25T21:08:40.198998Z",
+     "iopub.status.busy": "2023-10-25T21:08:40.197895Z",
+     "iopub.status.idle": "2023-10-25T21:08:40.205019Z",
+     "shell.execute_reply": "2023-10-25T21:08:40.204228Z"
     }
    },
    "outputs": [],
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb
index 53fcc317f..7cd5fa759 100644
--- a/tutorials/03-double-factorized.ipynb
+++ b/tutorials/03-double-factorized.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.408368Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.407942Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.914950Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.913923Z"
+     "iopub.execute_input": "2023-10-25T21:08:41.954783Z",
+     "iopub.status.busy": "2023-10-25T21:08:41.954389Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.447245Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.446529Z"
     }
    },
    "outputs": [
@@ -92,10 +92,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.928012Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.927218Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.934847Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.934060Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.465427Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.465038Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.472055Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.471478Z"
     }
    },
    "outputs": [
@@ -226,10 +226,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.938180Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.937705Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.943294Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.942655Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.475371Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.474914Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.480136Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.479530Z"
     }
    },
    "outputs": [],
@@ -284,10 +284,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.946847Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.946279Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.950923Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.950186Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.483229Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.482635Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.487395Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.486648Z"
     }
    },
    "outputs": [],
@@ -324,10 +324,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.954158Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.953707Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.959974Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.959325Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.490423Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.490047Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.496121Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.495452Z"
     }
    },
    "outputs": [
@@ -366,10 +366,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.963539Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.962917Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.978690Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.977952Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.499169Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.498798Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.513602Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.512833Z"
     }
    },
    "outputs": [
@@ -408,10 +408,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.982423Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.982004Z",
-     "iopub.status.idle": "2023-10-25T21:06:59.992865Z",
-     "shell.execute_reply": "2023-10-25T21:06:59.992152Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.517185Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.516593Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.526898Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.526265Z"
     }
    },
    "outputs": [
@@ -449,10 +449,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:06:59.995810Z",
-     "iopub.status.busy": "2023-10-25T21:06:59.995534Z",
-     "iopub.status.idle": "2023-10-25T21:07:00.054646Z",
-     "shell.execute_reply": "2023-10-25T21:07:00.053963Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.529939Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.529675Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.591076Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.589087Z"
     }
    },
    "outputs": [
@@ -492,10 +492,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:07:00.058808Z",
-     "iopub.status.busy": "2023-10-25T21:07:00.057468Z",
-     "iopub.status.idle": "2023-10-25T21:07:00.098846Z",
-     "shell.execute_reply": "2023-10-25T21:07:00.098143Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.595003Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.594745Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.634491Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.632865Z"
     }
    },
    "outputs": [
@@ -534,10 +534,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2023-10-25T21:07:00.104116Z",
-     "iopub.status.busy": "2023-10-25T21:07:00.102927Z",
-     "iopub.status.idle": "2023-10-25T21:07:00.127804Z",
-     "shell.execute_reply": "2023-10-25T21:07:00.127092Z"
+     "iopub.execute_input": "2023-10-25T21:08:42.637571Z",
+     "iopub.status.busy": "2023-10-25T21:08:42.637290Z",
+     "iopub.status.idle": "2023-10-25T21:08:42.656002Z",
+     "shell.execute_reply": "2023-10-25T21:08:42.655099Z"
     }
    },
    "outputs": [
diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html
index 6e0a4d8ec..ea5d845ba 100644
--- a/tutorials/04-lucj.html
+++ b/tutorials/04-lucj.html
@@ -96,7 +96,7 @@ 
The local unitary cluster Jastrow (LUCJ) ansatz
 
 converged SCF energy = -77.4456267643962
-CASCI E = -77.6290254326716  E(CI) = -3.57322412553862  S^2 = 0.0000000
+CASCI E = -77.6290254326717  E(CI) = -3.57322412553862  S^2 = 0.0000000
@@ -150,8 +150,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -77.49387212754471  E_corr = -0.04824536314851433
-Energy at initialialization: -77.4697560002168
+E(CCSD) = -77.49387212754471  E_corr = -0.04824536314851303
+Energy at initialialization: -77.46975600021699

To facilitate variational optimization of the ansatz, UCJOperator implements methods for conversion to and from a vector of real-valued parameters. The precise relation between a parameter vector and the matrices of the UCJ operator is somewhat complicated. In short, the parameter vector stores the entries of the UCJ matrices in a non-redundant way (for the orbital rotations, the parameter vector actually stores the entries of their generators.)

@@ -192,12 +192,12 @@

The unitary cluster Jastrow (UCJ) ansatz\n" ] } @@ -251,10 +251,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:09:14.865332Z", - "iopub.status.busy": "2023-10-25T21:09:14.864901Z", - "iopub.status.idle": "2023-10-25T21:10:37.437724Z", - "shell.execute_reply": "2023-10-25T21:10:37.436770Z" + "iopub.execute_input": "2023-10-25T21:11:02.693400Z", + "iopub.status.busy": "2023-10-25T21:11:02.692958Z", + "iopub.status.idle": "2023-10-25T21:12:09.530144Z", + "shell.execute_reply": "2023-10-25T21:12:09.529410Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.62861910565934\n", - " x: [-5.297e-01 2.313e+00 ... 1.027e-01 -1.973e-02]\n", - " nit: 383\n", - " jac: [-1.620e-04 1.251e-04 ... -1.535e-04 -6.253e-05]\n", - " nfev: 19364\n", - " njev: 412\n", + " fun: -77.62770871564896\n", + " x: [-9.623e-01 -5.263e-01 ... -3.172e-02 -8.555e-01]\n", + " nit: 308\n", + " jac: [-3.837e-05 2.700e-05 ... -2.416e-04 1.307e-04]\n", + " nfev: 15510\n", + " njev: 330\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index 72ba9d0c6..22a4353b6 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -139,7 +139,7 @@

Entanglement forging 
-Energy at initialialization: -75.6836617444762
+Energy at initialialization: -75.68366174447624
@@ -178,7 +178,7 @@

Entanglement forgingThe FermionOperator class 
 FermionOperator({
-    (cre_a(0), des_a(3)): 0.5,
+    (cre_b(1), des_b(5), cre_a(4)): 1+1j,
     (cre_a(3), des_a(0)): -0.25,
-    (cre_b(1), des_b(5), cre_a(4)): 1+1j
+    (cre_a(0), des_a(3)): 0.5
 })

@@ -99,7 +99,7 @@

The FermionOperator class 
-'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'
+'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'

FermionOperators support arithmetic operations. Note that when multiplying a FermionOperator by a scalar, the scalar must go on the left, i.e. 2 * op and not op * 2.

@@ -127,17 +127,17 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(3), des_a(0)): -0.5,
-    (cre_a(0), des_a(3)): 1,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
-    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
     (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
+    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
+    (cre_b(2)): 0-0.25j,
+    (cre_a(0), des_a(3)): 1,
     (cre_b(1), des_b(5), cre_a(4)): 2+2j,
     (des_a(3), des_b(3)): 0.0625,
-    (cre_b(2)): 0-0.25j,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
+    (cre_a(3), des_a(0)): -0.5
 })
@@ -162,17 +162,17 @@

The FermionOperator class 
 FermionOperator({
-    (cre_a(3), des_a(0)): 0+3j,
-    (cre_a(0), des_a(3)): 0-6j,
-    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
-    (cre_a(0), des_a(3), cre_b(2)): 2,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
     (cre_a(3), des_a(0), cre_b(2)): -1,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
+    (cre_a(0), des_a(3), cre_b(2)): 2,
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,
+    (cre_b(2)): -5,
+    (cre_a(0), des_a(3)): 0-6j,
     (cre_b(1), des_b(5), cre_a(4)): 12-12j,
     (des_a(3), des_b(3)): 0-1.25j,
-    (cre_b(2)): -5,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
+    (cre_a(3), des_a(0)): 0+3j
 })
@@ -193,16 +193,16 @@

The FermionOperator class 
 FermionOperator({
+    (des_b(3), des_a(3)): 0+1.25j,
     (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,
-    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,
-    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
-    (cre_b(2)): -5,
-    (cre_a(0), des_a(3)): 0-6j,
     (cre_a(3), des_a(0)): 0+3j,
-    (cre_b(2), cre_a(3), des_a(0)): -1,
     (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,
-    (des_b(3), des_a(3)): 0+1.25j,
-    (cre_b(2), cre_a(0), des_a(3)): 2
+    (cre_b(2), cre_a(0), des_a(3)): 2,
+    (cre_a(0), des_a(3)): 0-6j,
+    (cre_b(2), cre_a(3), des_a(0)): -1,
+    (cre_b(1), cre_a(4), des_b(5)): -12+12j,
+    (cre_b(2)): -5,
+    (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j
 })
@@ -271,11 +271,11 @@

The FermionOperator class 
-array([ 0.        +0.j        ,  0.        +0.j        ,
-        0.        +0.j        ,  0.        +0.j        ,
-       -0.15725357-0.17502038j,  0.        +0.j        ,
-        0.        +0.j        ,  0.        +0.j        ,
-        0.        +0.j        ])
+array([0.        +0.j        , 0.        +0.j        ,
+       0.        +0.j        , 0.        +0.j        ,
+       0.05261902-0.11277367j, 0.        +0.j        ,
+       0.        +0.j        , 0.        +0.j        ,
+       0.        +0.j        ])

It can also be passed into most linear algebra routines in scipy.sparse.linalg.

diff --git a/tutorials/06-fermion-operator.ipynb b/tutorials/06-fermion-operator.ipynb index b2e5583ee..3ca87fe26 100644 --- a/tutorials/06-fermion-operator.ipynb +++ b/tutorials/06-fermion-operator.ipynb @@ -29,10 +29,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:44.666327Z", - "iopub.status.busy": "2023-10-25T21:10:44.666058Z", - "iopub.status.idle": "2023-10-25T21:10:45.033749Z", - "shell.execute_reply": "2023-10-25T21:10:45.032787Z" + "iopub.execute_input": "2023-10-25T21:12:16.968803Z", + "iopub.status.busy": "2023-10-25T21:12:16.968376Z", + "iopub.status.idle": "2023-10-25T21:12:17.351575Z", + "shell.execute_reply": "2023-10-25T21:12:17.350726Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(0), des_a(3)): 0.5,\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", " (cre_a(3), des_a(0)): -0.25,\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", + " (cre_a(0), des_a(3)): 0.5\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.037258Z", - "iopub.status.busy": "2023-10-25T21:10:45.036654Z", - "iopub.status.idle": "2023-10-25T21:10:45.041873Z", - "shell.execute_reply": "2023-10-25T21:10:45.041283Z" + "iopub.execute_input": "2023-10-25T21:12:17.356987Z", + "iopub.status.busy": "2023-10-25T21:12:17.355642Z", + "iopub.status.idle": "2023-10-25T21:12:17.363335Z", + "shell.execute_reply": "2023-10-25T21:12:17.362598Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j})'" + "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 3), (False, False, 0)): -0.25+0j, ((True, False, 0), (False, False, 3)): 0.5+0j})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.045016Z", - "iopub.status.busy": "2023-10-25T21:10:45.044557Z", - "iopub.status.idle": "2023-10-25T21:10:45.052305Z", - "shell.execute_reply": "2023-10-25T21:10:45.051673Z" + "iopub.execute_input": "2023-10-25T21:12:17.368227Z", + "iopub.status.busy": "2023-10-25T21:12:17.366987Z", + "iopub.status.idle": "2023-10-25T21:12:17.375257Z", + "shell.execute_reply": "2023-10-25T21:12:17.374563Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0)): -0.5,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,\n", + " (cre_b(2)): 0-0.25j,\n", + " (cre_a(0), des_a(3)): 1,\n", " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", " (des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", + " (cre_a(3), des_a(0)): -0.5\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.055512Z", - "iopub.status.busy": "2023-10-25T21:10:45.054924Z", - "iopub.status.idle": "2023-10-25T21:10:45.059637Z", - "shell.execute_reply": "2023-10-25T21:10:45.058917Z" + "iopub.execute_input": "2023-10-25T21:12:17.380175Z", + "iopub.status.busy": "2023-10-25T21:12:17.378948Z", + "iopub.status.idle": "2023-10-25T21:12:17.387303Z", + "shell.execute_reply": "2023-10-25T21:12:17.386448Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(0), des_a(3), des_a(3), des_b(3)): 0+0.5j,\n", + " (cre_b(2)): -5,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", " (des_a(3), des_b(3)): 0-1.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", + " (cre_a(3), des_a(0)): 0+3j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.062610Z", - "iopub.status.busy": "2023-10-25T21:10:45.062190Z", - "iopub.status.idle": "2023-10-25T21:10:45.069055Z", - "shell.execute_reply": "2023-10-25T21:10:45.068285Z" + "iopub.execute_input": "2023-10-25T21:12:17.392188Z", + "iopub.status.busy": "2023-10-25T21:12:17.391005Z", + "iopub.status.idle": "2023-10-25T21:12:17.398439Z", + "shell.execute_reply": "2023-10-25T21:12:17.397662Z" } }, "outputs": [ @@ -230,16 +230,16 @@ "data": { "text/plain": [ "FermionOperator({\n", + " (des_b(3), des_a(3)): 0+1.25j,\n", " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", - " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", - " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_b(2), cre_a(0), des_a(3)): 2\n", + " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\n", + " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j\n", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.072230Z", - "iopub.status.busy": "2023-10-25T21:10:45.071639Z", - "iopub.status.idle": "2023-10-25T21:10:45.075787Z", - "shell.execute_reply": "2023-10-25T21:10:45.075129Z" + "iopub.execute_input": "2023-10-25T21:12:17.403156Z", + "iopub.status.busy": "2023-10-25T21:12:17.401916Z", + "iopub.status.idle": "2023-10-25T21:12:17.408621Z", + "shell.execute_reply": "2023-10-25T21:12:17.407963Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.079733Z", - "iopub.status.busy": "2023-10-25T21:10:45.079372Z", - "iopub.status.idle": "2023-10-25T21:10:45.087071Z", - "shell.execute_reply": "2023-10-25T21:10:45.086312Z" + "iopub.execute_input": "2023-10-25T21:12:17.413202Z", + "iopub.status.busy": "2023-10-25T21:12:17.411778Z", + "iopub.status.idle": "2023-10-25T21:12:17.420533Z", + "shell.execute_reply": "2023-10-25T21:12:17.419894Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.090173Z", - "iopub.status.busy": "2023-10-25T21:10:45.089844Z", - "iopub.status.idle": "2023-10-25T21:10:45.100075Z", - "shell.execute_reply": "2023-10-25T21:10:45.099224Z" + "iopub.execute_input": "2023-10-25T21:12:17.424260Z", + "iopub.status.busy": "2023-10-25T21:12:17.423766Z", + "iopub.status.idle": "2023-10-25T21:12:17.434001Z", + "shell.execute_reply": "2023-10-25T21:12:17.433242Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([ 0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " -0.15725357-0.17502038j, 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0. +0.j ])" + "array([0. +0.j , 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0.05261902-0.11277367j, 0. +0.j ,\n", + " 0. +0.j , 0. +0.j ,\n", + " 0. +0.j ])" ] }, "execution_count": 8, @@ -379,10 +379,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T21:10:45.103541Z", - "iopub.status.busy": "2023-10-25T21:10:45.102951Z", - "iopub.status.idle": "2023-10-25T21:10:45.121719Z", - "shell.execute_reply": "2023-10-25T21:10:45.120911Z" + "iopub.execute_input": "2023-10-25T21:12:17.437184Z", + "iopub.status.busy": "2023-10-25T21:12:17.436716Z", + "iopub.status.idle": "2023-10-25T21:12:17.453924Z", + "shell.execute_reply": "2023-10-25T21:12:17.453177Z" } }, "outputs": [