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"iopub.status.busy": "2023-10-28T19:57:09.513991Z", + "iopub.status.idle": "2023-10-28T19:57:12.848253Z", + "shell.execute_reply": "2023-10-28T19:57:12.847650Z" } }, "outputs": [ @@ -261,10 +261,10 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45803733775867\n", - " x: [-3.763e-01 8.442e-02 ... 5.733e-01 3.056e-01]\n", - " nit: 13\n", - " jac: [ 4.310e-03 -5.713e-04 ... 1.236e-04 -1.080e-04]\n", + " fun: -77.45981953688877\n", + " x: [-3.348e-01 7.867e-02 ... -5.151e-01 2.150e-01]\n", + " nit: 14\n", + " jac: [ 9.408e-04 8.114e-04 ... -3.837e-04 -1.720e-04]\n", " nfev: 1034\n", " njev: 22\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 0be38ab46..789aecd4e 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": "2023-10-28T19:16:42.296357Z", - "iopub.status.busy": "2023-10-28T19:16:42.295952Z", - "iopub.status.idle": "2023-10-28T19:16:42.899302Z", - "shell.execute_reply": "2023-10-28T19:16:42.898697Z" + "iopub.execute_input": "2023-10-28T19:57:14.828936Z", + "iopub.status.busy": "2023-10-28T19:57:14.828179Z", + "iopub.status.idle": "2023-10-28T19:57:15.483816Z", + "shell.execute_reply": "2023-10-28T19:57:15.483170Z" } }, "outputs": [ @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:42.902525Z", - "iopub.status.busy": "2023-10-28T19:16:42.902033Z", - "iopub.status.idle": "2023-10-28T19:16:42.923660Z", - "shell.execute_reply": "2023-10-28T19:16:42.923032Z" + "iopub.execute_input": "2023-10-28T19:57:15.488508Z", + "iopub.status.busy": "2023-10-28T19:57:15.487877Z", + "iopub.status.idle": "2023-10-28T19:57:15.514609Z", + "shell.execute_reply": "2023-10-28T19:57:15.514049Z" } }, "outputs": [ @@ -101,7 +101,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -75.68366174447618\n" + "Energy at initialialization: -75.68366174447617\n" ] } ], @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:42.926433Z", - "iopub.status.busy": "2023-10-28T19:16:42.926041Z", - "iopub.status.idle": "2023-10-28T19:16:44.731215Z", - "shell.execute_reply": "2023-10-28T19:16:44.730453Z" + "iopub.execute_input": "2023-10-28T19:57:15.519063Z", + "iopub.status.busy": "2023-10-28T19:57:15.517797Z", + "iopub.status.idle": "2023-10-28T19:57:17.565183Z", + "shell.execute_reply": "2023-10-28T19:57:17.564175Z" } }, "outputs": [ @@ -150,7 +150,7 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.69434198356153\n", + " fun: -75.69434198341699\n", " x: [ 1.352e+00 8.664e-02 -2.940e-03 1.104e+00 -1.913e-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 c8773430e..9d930e5a6 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": "2023-10-28T19:16:46.258801Z", - "iopub.status.busy": "2023-10-28T19:16:46.258407Z", - "iopub.status.idle": "2023-10-28T19:16:46.576264Z", - "shell.execute_reply": "2023-10-28T19:16:46.575707Z" + "iopub.execute_input": "2023-10-28T19:57:19.232336Z", + "iopub.status.busy": "2023-10-28T19:57:19.231733Z", + "iopub.status.idle": "2023-10-28T19:57:19.578162Z", + "shell.execute_reply": "2023-10-28T19:57:19.577583Z" } }, "outputs": [ @@ -76,10 +76,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.580327Z", - "iopub.status.busy": "2023-10-28T19:16:46.579258Z", - "iopub.status.idle": "2023-10-28T19:16:46.585357Z", - "shell.execute_reply": "2023-10-28T19:16:46.584848Z" + "iopub.execute_input": "2023-10-28T19:57:19.582566Z", + "iopub.status.busy": "2023-10-28T19:57:19.581342Z", + "iopub.status.idle": "2023-10-28T19:57:19.589175Z", + "shell.execute_reply": "2023-10-28T19:57:19.587715Z" } }, "outputs": [ @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.589151Z", - "iopub.status.busy": "2023-10-28T19:16:46.588225Z", - "iopub.status.idle": "2023-10-28T19:16:46.594967Z", - "shell.execute_reply": "2023-10-28T19:16:46.594486Z" + "iopub.execute_input": "2023-10-28T19:57:19.594293Z", + "iopub.status.busy": "2023-10-28T19:57:19.593169Z", + "iopub.status.idle": "2023-10-28T19:57:19.600951Z", + "shell.execute_reply": "2023-10-28T19:57:19.600404Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\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), 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_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0)): -0.5,\n", - " (des_a(3), des_b(3)): 0.0625\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0)): -0.5\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.598743Z", - "iopub.status.busy": "2023-10-28T19:16:46.597834Z", - "iopub.status.idle": "2023-10-28T19:16:46.603779Z", - "shell.execute_reply": "2023-10-28T19:16:46.603254Z" + "iopub.execute_input": "2023-10-28T19:57:19.605319Z", + "iopub.status.busy": "2023-10-28T19:57:19.604259Z", + "iopub.status.idle": "2023-10-28T19:57:19.610844Z", + "shell.execute_reply": "2023-10-28T19:57:19.610295Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\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), 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_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (des_a(3), des_b(3)): 0-1.25j\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (des_a(3), des_b(3)): 0-1.25j,\n", + " (cre_a(3), des_a(0)): 0+3j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.607583Z", - "iopub.status.busy": "2023-10-28T19:16:46.606671Z", - "iopub.status.idle": "2023-10-28T19:16:46.612323Z", - "shell.execute_reply": "2023-10-28T19:16:46.611842Z" + "iopub.execute_input": "2023-10-28T19:57:19.615183Z", + "iopub.status.busy": "2023-10-28T19:57:19.614121Z", + "iopub.status.idle": "2023-10-28T19:57:19.620462Z", + "shell.execute_reply": "2023-10-28T19:57:19.619906Z" } }, "outputs": [ @@ -230,15 +230,15 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", - " (cre_b(2)): -5,\n", " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(2)): -5,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", + " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\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", "})" ] @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.617734Z", - "iopub.status.busy": "2023-10-28T19:16:46.616793Z", - "iopub.status.idle": "2023-10-28T19:16:46.622083Z", - "shell.execute_reply": "2023-10-28T19:16:46.621607Z" + "iopub.execute_input": "2023-10-28T19:57:19.626133Z", + "iopub.status.busy": "2023-10-28T19:57:19.624760Z", + "iopub.status.idle": "2023-10-28T19:57:19.630509Z", + "shell.execute_reply": "2023-10-28T19:57:19.629942Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.625116Z", - "iopub.status.busy": "2023-10-28T19:16:46.624737Z", - "iopub.status.idle": "2023-10-28T19:16:46.631157Z", - "shell.execute_reply": "2023-10-28T19:16:46.630690Z" + "iopub.execute_input": "2023-10-28T19:57:19.633520Z", + "iopub.status.busy": "2023-10-28T19:57:19.633053Z", + "iopub.status.idle": "2023-10-28T19:57:19.640063Z", + "shell.execute_reply": "2023-10-28T19:57:19.639527Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.634656Z", - "iopub.status.busy": "2023-10-28T19:16:46.633709Z", - "iopub.status.idle": "2023-10-28T19:16:46.641478Z", - "shell.execute_reply": "2023-10-28T19:16:46.641007Z" + "iopub.execute_input": "2023-10-28T19:57:19.643130Z", + "iopub.status.busy": "2023-10-28T19:57:19.642713Z", + "iopub.status.idle": "2023-10-28T19:57:19.651068Z", + "shell.execute_reply": "2023-10-28T19:57:19.650576Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.08907224+0.10710701j, 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", + " -0.10305872-0.08742954j, 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": "2023-10-28T19:16:46.645524Z", - "iopub.status.busy": "2023-10-28T19:16:46.644271Z", - "iopub.status.idle": "2023-10-28T19:16:46.658301Z", - "shell.execute_reply": "2023-10-28T19:16:46.657816Z" + "iopub.execute_input": "2023-10-28T19:57:19.655097Z", + "iopub.status.busy": "2023-10-28T19:57:19.654074Z", + "iopub.status.idle": "2023-10-28T19:57:19.670028Z", + "shell.execute_reply": "2023-10-28T19:57:19.669485Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index 6872dfb11ccb19b63c7a06b02d47e529fec50c73..adc59abc0ba6ee84be555896b32452dfab50ac16 100644 GIT binary patch delta 2148 zcmZo(&GdH_6H5c@)S`_n3vJlTZ3>D~?YJgiu$N{uo1EYv!)$D6I=S9KPu!BrMjs?M zC4)V7N`_qzPL+(7lV{i#Gp?C@HdJTwJ3DDsGX(|Ln91+$C1GX(RS34oF!c~pA~w0e zKAtfP(=l9@FjruaWVGD8-a$pk#l+IY!ra8zz`)SZgi8SmDy$Tubq)1QO-)mE4Ga|& z4D~FHjlfJjJv{|oGd%-SGq{YI#pF|A@_s;3OLLH@v4XCVo}~qZ307~RXKZ8vmQgU$ zGcq>;F=HW?<)x*TSt%GASeiolSzx~DWU)|>$!CIR4p#SV77NX0^dvFxs$+6e@=JzV_7Fs9A|n_#+k^`Y0cTFO2@eFOV$R8lk&mbr<006?liU=^rI3+YTs)aC(qyt; z^pwHx%FSzI_9)d`S{PcI8k<>ISeTomW^ZFXV-rxO1ZHn@Jqt5)Ak#sc6sj5bjK 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-318,9 +318,9 @@ 
FermionOperator({
-    (cre_a(0), des_a(3)): 0.5,
     (cre_a(3), des_a(0)): -0.25,
-    (cre_b(1), des_b(5), cre_a(4)): 1+1j
+    (cre_b(1), des_b(5), cre_a(4)): 1+1j,
+    (cre_a(0), des_a(3)): 0.5
 })
@@ -334,9 +334,9 @@ 
FermionOperator({
+    (cre_a(0), des_a(3)): 1,
     (cre_a(3), des_a(0)): -0.5,
-    (cre_b(1), des_b(5), cre_a(4)): 2+2j,
-    (cre_a(0), des_a(3)): 1
+    (cre_b(1), des_b(5), cre_a(4)): 2+2j
 })
@@ -356,11 +356,11 @@ 
FermionOperator({
-    (cre_a(0), des_a(3)): 0.5,
+    (des_a(3), des_b(3)): -0.25,
+    (cre_b(2)): 0+1j,
     (cre_a(3), des_a(0)): -0.25,
     (cre_b(1), des_b(5), cre_a(4)): 1+1j,
-    (des_a(3), des_b(3)): -0.25,
-    (cre_b(2)): 0+1j
+    (cre_a(0), des_a(3)): 0.5
 })
@@ -375,11 +375,11 @@ 
FermionOperator({
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
-    (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), des_a(3), des_b(3)): -0.125,
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
     (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j
+    (cre_a(0), des_a(3), des_a(3), des_b(3)): -0.125,
+    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,
+    (cre_a(3), des_a(0), cre_b(2)): 0-0.25j
 })
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{"doublefactorizedhamiltonian (class in ffsim)": [[0, "ffsim.DoubleFactorizedHamiltonian"]], "fermionaction (class in ffsim)": [[0, "ffsim.FermionAction"]], "fermionoperator (class in ffsim)": [[0, "ffsim.FermionOperator"]], "hopgateansatzoperator (class in ffsim)": [[0, "ffsim.HopGateAnsatzOperator"]], "moleculardata (class in ffsim)": [[0, "ffsim.MolecularData"]], "molecularhamiltonian (class in ffsim)": [[0, "ffsim.MolecularHamiltonian"]], "supportsapplyunitary (class in ffsim)": [[0, "ffsim.SupportsApplyUnitary"]], "supportsapproximateequality (class in ffsim)": [[0, "ffsim.SupportsApproximateEquality"]], "supportsfermionoperator (class in ffsim)": [[0, "ffsim.SupportsFermionOperator"]], "supportslinearoperator (class in ffsim)": [[0, "ffsim.SupportsLinearOperator"]], "supportstrace (class in ffsim)": [[0, "ffsim.SupportsTrace"]], "ucjoperator (class in ffsim)": [[0, "ffsim.UCJOperator"]], "action (ffsim.fermionaction attribute)": [[0, "ffsim.FermionAction.action"]], "apply_diag_coulomb_evolution() (in module ffsim)": [[0, "ffsim.apply_diag_coulomb_evolution"]], "apply_fsim_gate() (in module ffsim)": [[0, "ffsim.apply_fsim_gate"]], "apply_givens_rotation() (in module ffsim)": [[0, "ffsim.apply_givens_rotation"]], "apply_hop_gate() (in module ffsim)": [[0, "ffsim.apply_hop_gate"]], "apply_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_interaction"]], "apply_num_num_interaction() (in module ffsim)": [[0, "ffsim.apply_num_num_interaction"]], "apply_num_op_prod_interaction() (in module ffsim)": [[0, "ffsim.apply_num_op_prod_interaction"]], "apply_num_op_sum_evolution() (in module ffsim)": [[0, "ffsim.apply_num_op_sum_evolution"]], "apply_orbital_rotation() (in module ffsim)": [[0, "ffsim.apply_orbital_rotation"]], "apply_tunneling_interaction() (in module ffsim)": [[0, "ffsim.apply_tunneling_interaction"]], "apply_unitary() (in module ffsim)": [[0, "ffsim.apply_unitary"]], "approx_eq() (in 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_one_body_power() (in module ffsim)": [[0, "ffsim.expectation_one_body_power"]], "expectation_one_body_product() (in module ffsim)": [[0, "ffsim.expectation_one_body_product"]], "fermion_operator() (in module ffsim)": [[0, "ffsim.fermion_operator"]], "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"]], "hartree_fock_state() (in module ffsim)": [[0, "ffsim.hartree_fock_state"]], "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"]], "contract_one_body() (in module ffsim.contract)": [[1, "ffsim.contract.contract_one_body"]], "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 e3aacf816..88a59d993 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:25.443944Z", - "iopub.status.busy": "2023-10-28T19:16:25.443734Z", - "iopub.status.idle": "2023-10-28T19:16:25.759808Z", - "shell.execute_reply": "2023-10-28T19:16:25.759219Z" + "iopub.execute_input": "2023-10-28T19:56:57.494469Z", + "iopub.status.busy": "2023-10-28T19:56:57.493902Z", + "iopub.status.idle": "2023-10-28T19:56:57.847046Z", + "shell.execute_reply": "2023-10-28T19:56:57.846341Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:25.764326Z", - "iopub.status.busy": "2023-10-28T19:16:25.763272Z", - "iopub.status.idle": "2023-10-28T19:16:25.768296Z", - "shell.execute_reply": "2023-10-28T19:16:25.767825Z" + "iopub.execute_input": "2023-10-28T19:56:57.851550Z", + "iopub.status.busy": "2023-10-28T19:56:57.851221Z", + "iopub.status.idle": "2023-10-28T19:56:57.856768Z", + "shell.execute_reply": "2023-10-28T19:56:57.856129Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:25.772007Z", - "iopub.status.busy": "2023-10-28T19:16:25.771141Z", - "iopub.status.idle": "2023-10-28T19:16:25.774921Z", - "shell.execute_reply": "2023-10-28T19:16:25.774464Z" + "iopub.execute_input": "2023-10-28T19:56:57.860349Z", + "iopub.status.busy": "2023-10-28T19:56:57.860112Z", + "iopub.status.idle": "2023-10-28T19:56:57.864176Z", + "shell.execute_reply": "2023-10-28T19:56:57.863497Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index ac6d0ee40..c8ee0e05a 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": "2023-10-28T19:16:27.612649Z", - "iopub.status.busy": "2023-10-28T19:16:27.612400Z", - "iopub.status.idle": "2023-10-28T19:16:27.938561Z", - "shell.execute_reply": "2023-10-28T19:16:27.937899Z" + "iopub.execute_input": "2023-10-28T19:56:59.593497Z", + "iopub.status.busy": "2023-10-28T19:56:59.593034Z", + "iopub.status.idle": "2023-10-28T19:56:59.932252Z", + "shell.execute_reply": "2023-10-28T19:56:59.931556Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:27.943338Z", - "iopub.status.busy": "2023-10-28T19:16:27.942000Z", - "iopub.status.idle": "2023-10-28T19:16:27.971655Z", - "shell.execute_reply": "2023-10-28T19:16:27.970972Z" + "iopub.execute_input": "2023-10-28T19:56:59.936669Z", + "iopub.status.busy": "2023-10-28T19:56:59.935356Z", + "iopub.status.idle": "2023-10-28T19:56:59.966062Z", + "shell.execute_reply": "2023-10-28T19:56:59.965446Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:27.975470Z", - "iopub.status.busy": "2023-10-28T19:16:27.975066Z", - "iopub.status.idle": "2023-10-28T19:16:27.986853Z", - "shell.execute_reply": "2023-10-28T19:16:27.986255Z" + "iopub.execute_input": "2023-10-28T19:56:59.970497Z", + "iopub.status.busy": "2023-10-28T19:56:59.969486Z", + "iopub.status.idle": "2023-10-28T19:56:59.981641Z", + "shell.execute_reply": "2023-10-28T19:56:59.981083Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:27.990501Z", - "iopub.status.busy": "2023-10-28T19:16:27.990269Z", - "iopub.status.idle": "2023-10-28T19:16:27.996352Z", - "shell.execute_reply": "2023-10-28T19:16:27.995811Z" + "iopub.execute_input": "2023-10-28T19:56:59.985779Z", + "iopub.status.busy": "2023-10-28T19:56:59.984741Z", + "iopub.status.idle": "2023-10-28T19:56:59.991033Z", + "shell.execute_reply": "2023-10-28T19:56:59.990498Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 36b1b559f..5ab8dcae6 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": "2023-10-28T19:16:29.711375Z", - "iopub.status.busy": "2023-10-28T19:16:29.710925Z", - "iopub.status.idle": "2023-10-28T19:16:30.105904Z", - "shell.execute_reply": "2023-10-28T19:16:30.105307Z" + "iopub.execute_input": "2023-10-28T19:57:01.816606Z", + "iopub.status.busy": "2023-10-28T19:57:01.816139Z", + "iopub.status.idle": "2023-10-28T19:57:02.269592Z", + "shell.execute_reply": "2023-10-28T19:57:02.268923Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.109182Z", - "iopub.status.busy": "2023-10-28T19:16:30.108645Z", - "iopub.status.idle": "2023-10-28T19:16:30.114831Z", - "shell.execute_reply": "2023-10-28T19:16:30.114310Z" + "iopub.execute_input": "2023-10-28T19:57:02.273091Z", + "iopub.status.busy": "2023-10-28T19:57:02.272489Z", + "iopub.status.idle": "2023-10-28T19:57:02.279238Z", + "shell.execute_reply": "2023-10-28T19:57:02.278680Z" } }, "outputs": [ @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.117718Z", - "iopub.status.busy": "2023-10-28T19:16:30.117291Z", - "iopub.status.idle": "2023-10-28T19:16:30.123212Z", - "shell.execute_reply": "2023-10-28T19:16:30.122707Z" + "iopub.execute_input": "2023-10-28T19:57:02.282320Z", + "iopub.status.busy": "2023-10-28T19:57:02.281889Z", + "iopub.status.idle": "2023-10-28T19:57:02.288366Z", + "shell.execute_reply": "2023-10-28T19:57:02.287798Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.125973Z", - "iopub.status.busy": "2023-10-28T19:16:30.125566Z", - "iopub.status.idle": "2023-10-28T19:16:30.129449Z", - "shell.execute_reply": "2023-10-28T19:16:30.128925Z" + "iopub.execute_input": "2023-10-28T19:57:02.291418Z", + "iopub.status.busy": "2023-10-28T19:57:02.290779Z", + "iopub.status.idle": "2023-10-28T19:57:02.295337Z", + "shell.execute_reply": "2023-10-28T19:57:02.294754Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.132143Z", - "iopub.status.busy": "2023-10-28T19:16:30.131746Z", - "iopub.status.idle": "2023-10-28T19:16:30.136337Z", - "shell.execute_reply": "2023-10-28T19:16:30.135849Z" + "iopub.execute_input": "2023-10-28T19:57:02.298733Z", + "iopub.status.busy": "2023-10-28T19:57:02.298072Z", + "iopub.status.idle": "2023-10-28T19:57:02.304222Z", + "shell.execute_reply": "2023-10-28T19:57:02.303655Z" } }, "outputs": [ @@ -363,10 +363,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.139035Z", - "iopub.status.busy": "2023-10-28T19:16:30.138643Z", - "iopub.status.idle": "2023-10-28T19:16:30.147591Z", - "shell.execute_reply": "2023-10-28T19:16:30.147078Z" + "iopub.execute_input": "2023-10-28T19:57:02.307485Z", + "iopub.status.busy": "2023-10-28T19:57:02.306821Z", + "iopub.status.idle": "2023-10-28T19:57:02.321261Z", + "shell.execute_reply": "2023-10-28T19:57:02.320589Z" } }, "outputs": [ @@ -405,10 +405,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.150361Z", - "iopub.status.busy": "2023-10-28T19:16:30.149967Z", - "iopub.status.idle": "2023-10-28T19:16:30.157661Z", - "shell.execute_reply": "2023-10-28T19:16:30.157156Z" + "iopub.execute_input": "2023-10-28T19:57:02.324312Z", + "iopub.status.busy": "2023-10-28T19:57:02.323837Z", + "iopub.status.idle": "2023-10-28T19:57:02.332671Z", + "shell.execute_reply": "2023-10-28T19:57:02.332082Z" } }, "outputs": [ @@ -446,10 +446,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.160252Z", - "iopub.status.busy": "2023-10-28T19:16:30.159981Z", - "iopub.status.idle": "2023-10-28T19:16:30.202722Z", - "shell.execute_reply": "2023-10-28T19:16:30.202114Z" + "iopub.execute_input": "2023-10-28T19:57:02.335925Z", + "iopub.status.busy": "2023-10-28T19:57:02.335284Z", + "iopub.status.idle": "2023-10-28T19:57:02.386391Z", + "shell.execute_reply": "2023-10-28T19:57:02.385471Z" } }, "outputs": [ @@ -489,10 +489,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.205588Z", - "iopub.status.busy": "2023-10-28T19:16:30.205283Z", - "iopub.status.idle": "2023-10-28T19:16:30.240631Z", - "shell.execute_reply": "2023-10-28T19:16:30.240020Z" + "iopub.execute_input": "2023-10-28T19:57:02.389625Z", + "iopub.status.busy": "2023-10-28T19:57:02.389378Z", + "iopub.status.idle": "2023-10-28T19:57:02.428555Z", + "shell.execute_reply": "2023-10-28T19:57:02.427602Z" } }, "outputs": [ @@ -531,10 +531,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:30.243409Z", - "iopub.status.busy": "2023-10-28T19:16:30.243198Z", - "iopub.status.idle": "2023-10-28T19:16:30.260045Z", - "shell.execute_reply": "2023-10-28T19:16:30.259448Z" + "iopub.execute_input": "2023-10-28T19:57:02.431653Z", + "iopub.status.busy": "2023-10-28T19:57:02.431422Z", + "iopub.status.idle": "2023-10-28T19:57:02.450116Z", + "shell.execute_reply": "2023-10-28T19:57:02.449332Z" } }, "outputs": [ diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 96ab23205..5091b1927 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -147,8 +147,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -77.49387212754473  E_corr = -0.04824536314851498
-Energy at initialialization: -77.46975600021668
+E(CCSD) = -77.49387212754476  E_corr = -0.04824536314851395
+Energy at initialialization: -77.4697560002169

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.)

@@ -187,12 +187,12 @@

The unitary cluster Jastrow (UCJ) ansatz\n" ] } @@ -246,10 +246,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:37.427302Z", - "iopub.status.busy": "2023-10-28T19:16:37.426890Z", - "iopub.status.idle": "2023-10-28T19:16:40.431885Z", - "shell.execute_reply": "2023-10-28T19:16:40.431363Z" + "iopub.execute_input": "2023-10-28T19:57:09.514206Z", + "iopub.status.busy": "2023-10-28T19:57:09.513991Z", + "iopub.status.idle": "2023-10-28T19:57:12.848253Z", + "shell.execute_reply": "2023-10-28T19:57:12.847650Z" } }, "outputs": [ @@ -261,10 +261,10 @@ " message: STOP: TOTAL NO. of f AND g EVALUATIONS EXCEEDS LIMIT\n", " success: False\n", " status: 1\n", - " fun: -77.45803733775867\n", - " x: [-3.763e-01 8.442e-02 ... 5.733e-01 3.056e-01]\n", - " nit: 13\n", - " jac: [ 4.310e-03 -5.713e-04 ... 1.236e-04 -1.080e-04]\n", + " fun: -77.45981953688877\n", + " x: [-3.348e-01 7.867e-02 ... -5.151e-01 2.150e-01]\n", + " nit: 14\n", + " jac: [ 9.408e-04 8.114e-04 ... -3.837e-04 -1.720e-04]\n", " nfev: 1034\n", " njev: 22\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index 5a714c950..fab50bb9b 100644 --- a/tutorials/05-entanglement-forging.html +++ b/tutorials/05-entanglement-forging.html @@ -139,7 +139,7 @@

Entanglement forging 
-Energy at initialialization: -75.68366174447618
+Energy at initialialization: -75.68366174447617
@@ -178,7 +178,7 @@

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

@@ -162,17 +162,17 @@

The FermionOperator class 
 FermionOperator({
-    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
-    (cre_b(1), des_b(5), cre_a(4)): 12-12j,
-    (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), des_a(3), des_b(3)): 0+0.5j,
+    (cre_b(2)): -5,
+    (cre_a(0), des_a(3)): 0-6j,
     (cre_a(0), des_a(3), cre_b(2)): 2,
+    (cre_a(3), des_a(0), cre_b(2)): -1,
+    (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
-    (cre_a(0), des_a(3)): 0-6j,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
-    (cre_b(2)): -5,
-    (cre_a(3), des_a(0)): 0+3j,
-    (des_a(3), des_b(3)): 0-1.25j
+    (cre_b(1), des_b(5), cre_a(4)): 12-12j,
+    (des_a(3), des_b(3)): 0-1.25j,
+    (cre_a(3), des_a(0)): 0+3j
 })
@@ -193,15 +193,15 @@

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

The FermionOperator class 
-array([0.        +0.j        , 0.        +0.j        ,
-       0.        +0.j        , 0.        +0.j        ,
-       0.08907224+0.10710701j, 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        ,
+       -0.10305872-0.08742954j,  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 c8773430e..9d930e5a6 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": "2023-10-28T19:16:46.258801Z", - "iopub.status.busy": "2023-10-28T19:16:46.258407Z", - "iopub.status.idle": "2023-10-28T19:16:46.576264Z", - "shell.execute_reply": "2023-10-28T19:16:46.575707Z" + "iopub.execute_input": "2023-10-28T19:57:19.232336Z", + "iopub.status.busy": "2023-10-28T19:57:19.231733Z", + "iopub.status.idle": "2023-10-28T19:57:19.578162Z", + "shell.execute_reply": "2023-10-28T19:57:19.577583Z" } }, "outputs": [ @@ -76,10 +76,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.580327Z", - "iopub.status.busy": "2023-10-28T19:16:46.579258Z", - "iopub.status.idle": "2023-10-28T19:16:46.585357Z", - "shell.execute_reply": "2023-10-28T19:16:46.584848Z" + "iopub.execute_input": "2023-10-28T19:57:19.582566Z", + "iopub.status.busy": "2023-10-28T19:57:19.581342Z", + "iopub.status.idle": "2023-10-28T19:57:19.589175Z", + "shell.execute_reply": "2023-10-28T19:57:19.587715Z" } }, "outputs": [ @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.589151Z", - "iopub.status.busy": "2023-10-28T19:16:46.588225Z", - "iopub.status.idle": "2023-10-28T19:16:46.594967Z", - "shell.execute_reply": "2023-10-28T19:16:46.594486Z" + "iopub.execute_input": "2023-10-28T19:57:19.594293Z", + "iopub.status.busy": "2023-10-28T19:57:19.593169Z", + "iopub.status.idle": "2023-10-28T19:57:19.600951Z", + "shell.execute_reply": "2023-10-28T19:57:19.600404Z" } }, "outputs": [ @@ -121,17 +121,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\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), 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_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(0), des_a(3)): 1,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", - " (cre_b(2)): 0-0.25j,\n", - " (cre_a(3), des_a(0)): -0.5,\n", - " (des_a(3), des_b(3)): 0.0625\n", + " (cre_b(1), des_b(5), cre_a(4)): 2+2j,\n", + " (des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0)): -0.5\n", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.598743Z", - "iopub.status.busy": "2023-10-28T19:16:46.597834Z", - "iopub.status.idle": "2023-10-28T19:16:46.603779Z", - "shell.execute_reply": "2023-10-28T19:16:46.603254Z" + "iopub.execute_input": "2023-10-28T19:57:19.605319Z", + "iopub.status.busy": "2023-10-28T19:57:19.604259Z", + "iopub.status.idle": "2023-10-28T19:57:19.610844Z", + "shell.execute_reply": "2023-10-28T19:57:19.610295Z" } }, "outputs": [ @@ -180,17 +180,17 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", - " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\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), 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_a(0), des_a(3), cre_b(2)): 2,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -1+1j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", - " (cre_b(2)): -5,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (des_a(3), des_b(3)): 0-1.25j\n", + " (cre_b(1), des_b(5), cre_a(4)): 12-12j,\n", + " (des_a(3), des_b(3)): 0-1.25j,\n", + " (cre_a(3), des_a(0)): 0+3j\n", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.607583Z", - "iopub.status.busy": "2023-10-28T19:16:46.606671Z", - "iopub.status.idle": "2023-10-28T19:16:46.612323Z", - "shell.execute_reply": "2023-10-28T19:16:46.611842Z" + "iopub.execute_input": "2023-10-28T19:57:19.615183Z", + "iopub.status.busy": "2023-10-28T19:57:19.614121Z", + "iopub.status.idle": "2023-10-28T19:57:19.620462Z", + "shell.execute_reply": "2023-10-28T19:57:19.619906Z" } }, "outputs": [ @@ -230,15 +230,15 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (cre_b(2), cre_a(3), des_a(0)): -1,\n", - " (cre_b(2)): -5,\n", " (des_b(3), des_a(3)): 0+1.25j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", - " (cre_a(3), des_a(0)): 0+3j,\n", - " (cre_b(1), cre_a(4), des_b(5), des_b(3), des_a(3)): -1+1j,\n", " (cre_b(1), cre_a(4), des_b(5)): -12+12j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", + " (cre_b(2)): -5,\n", + " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_a(3), des_b(3), des_a(3), des_a(0)): 0+0.25j,\n", + " (cre_b(2), cre_a(0), des_a(3)): 2,\n", + " (cre_b(2), cre_a(3), des_a(0)): -1,\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", "})" ] @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.617734Z", - "iopub.status.busy": "2023-10-28T19:16:46.616793Z", - "iopub.status.idle": "2023-10-28T19:16:46.622083Z", - "shell.execute_reply": "2023-10-28T19:16:46.621607Z" + "iopub.execute_input": "2023-10-28T19:57:19.626133Z", + "iopub.status.busy": "2023-10-28T19:57:19.624760Z", + "iopub.status.idle": "2023-10-28T19:57:19.630509Z", + "shell.execute_reply": "2023-10-28T19:57:19.629942Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.625116Z", - "iopub.status.busy": "2023-10-28T19:16:46.624737Z", - "iopub.status.idle": "2023-10-28T19:16:46.631157Z", - "shell.execute_reply": "2023-10-28T19:16:46.630690Z" + "iopub.execute_input": "2023-10-28T19:57:19.633520Z", + "iopub.status.busy": "2023-10-28T19:57:19.633053Z", + "iopub.status.idle": "2023-10-28T19:57:19.640063Z", + "shell.execute_reply": "2023-10-28T19:57:19.639527Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-28T19:16:46.634656Z", - "iopub.status.busy": "2023-10-28T19:16:46.633709Z", - "iopub.status.idle": "2023-10-28T19:16:46.641478Z", - "shell.execute_reply": "2023-10-28T19:16:46.641007Z" + "iopub.execute_input": "2023-10-28T19:57:19.643130Z", + "iopub.status.busy": "2023-10-28T19:57:19.642713Z", + "iopub.status.idle": "2023-10-28T19:57:19.651068Z", + "shell.execute_reply": "2023-10-28T19:57:19.650576Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.08907224+0.10710701j, 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", + " -0.10305872-0.08742954j, 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": "2023-10-28T19:16:46.645524Z", - "iopub.status.busy": "2023-10-28T19:16:46.644271Z", - "iopub.status.idle": "2023-10-28T19:16:46.658301Z", - "shell.execute_reply": "2023-10-28T19:16:46.657816Z" + "iopub.execute_input": "2023-10-28T19:57:19.655097Z", + "iopub.status.busy": "2023-10-28T19:57:19.654074Z", + "iopub.status.idle": "2023-10-28T19:57:19.670028Z", + "shell.execute_reply": "2023-10-28T19:57:19.669485Z" } }, "outputs": [