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zZLHzhGxjWq;`Vrb<8?g#gzI|H-i39hXd``dqlIQqTQe_MTPJ%PxA63n_Ow)Bv6go> zzK@pATFZnbv=+a#@sH8sr>#ZV1#1oe>BetIT_tDKTKwCM-!rT2#kXLC{Tm;8;)#R5 zcg=nJKi_emUTnHg|9jVc`lGh{^fUYJ(+>~ar~M=QG&%Se=o)U)&mnb3=V*D1I<>I8 zxZkkq{=uI9qczjs2WIu*SsJp^E$hXXPO-CAm4bY!m8|!LBI%&wIz4W!+%K}2OKB3I#L+h zg@OHP?*YJ`>4e!HmhN?=KIRZc&kGxr%E|761`*!rjGNt&3KY6Of(C*!Yqbn9QXWLr zJKBU1J17}4M&%^`aW)>gdHCIzmrnzEZ2l>yA~-9CSR$?GOCtW}5yCmZu7Lx{Upp59 z%jI^|LGm>4PJk)sC4&MJxyN-f-{6&zvsRFi#K5S+us!G^8q8b@6f\n" ] } @@ -251,10 +251,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:22:56.087244Z", - "iopub.status.busy": "2023-10-25T20:22:56.086919Z", - "iopub.status.idle": "2023-10-25T20:24:15.899979Z", - "shell.execute_reply": "2023-10-25T20:24:15.899402Z" + "iopub.execute_input": "2023-10-25T20:35:55.831065Z", + "iopub.status.busy": "2023-10-25T20:35:55.830860Z", + "iopub.status.idle": "2023-10-25T20:37:01.553068Z", + "shell.execute_reply": "2023-10-25T20:37:01.552567Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.6280696593387\n", - " x: [ 2.256e+00 4.570e-01 ... -6.100e-01 4.518e-02]\n", - " nit: 586\n", - " jac: [ 6.963e-05 7.674e-05 ... 2.615e-04 -3.823e-04]\n", - " nfev: 28905\n", - " njev: 615\n", + " fun: -77.62872959177449\n", + " x: [-4.398e-01 1.209e+00 ... 9.303e-01 -3.817e-01]\n", + " nit: 467\n", + " jac: [ 7.788e-04 -1.293e-04 ... 5.684e-05 7.390e-05]\n", + " nfev: 23641\n", + " njev: 503\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 80a6baf05..ce59dedc5 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": "2023-10-25T20:24:17.762959Z", - "iopub.status.busy": "2023-10-25T20:24:17.762532Z", - "iopub.status.idle": "2023-10-25T20:24:18.221382Z", - "shell.execute_reply": "2023-10-25T20:24:18.220857Z" + "iopub.execute_input": "2023-10-25T20:37:03.214961Z", + "iopub.status.busy": "2023-10-25T20:37:03.214603Z", + "iopub.status.idle": "2023-10-25T20:37:03.665782Z", + "shell.execute_reply": "2023-10-25T20:37:03.665270Z" } }, "outputs": [ @@ -90,10 +90,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:18.226276Z", - "iopub.status.busy": "2023-10-25T20:24:18.224796Z", - "iopub.status.idle": "2023-10-25T20:24:18.265443Z", - "shell.execute_reply": "2023-10-25T20:24:18.264964Z" + "iopub.execute_input": "2023-10-25T20:37:03.670968Z", + "iopub.status.busy": "2023-10-25T20:37:03.669311Z", + "iopub.status.idle": "2023-10-25T20:37:03.706953Z", + "shell.execute_reply": "2023-10-25T20:37:03.706430Z" } }, "outputs": [ @@ -101,7 +101,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy at initialialization: -75.68366174447618\n" + "Energy at initialialization: -75.68366174447621\n" ] } ], @@ -135,10 +135,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:18.269135Z", - "iopub.status.busy": "2023-10-25T20:24:18.268227Z", - "iopub.status.idle": "2023-10-25T20:24:20.012424Z", - "shell.execute_reply": "2023-10-25T20:24:20.011652Z" + "iopub.execute_input": "2023-10-25T20:37:03.710817Z", + "iopub.status.busy": "2023-10-25T20:37:03.709874Z", + "iopub.status.idle": "2023-10-25T20:37:05.455758Z", + "shell.execute_reply": "2023-10-25T20:37:05.455155Z" } }, "outputs": [ @@ -150,7 +150,7 @@ " message: Maximum number of function evaluations has been exceeded.\n", " success: False\n", " status: 2\n", - " fun: -75.69448131203954\n", + " fun: -75.69448131142009\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 1be1409fa..dc8cac7d6 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": "2023-10-25T20:24:21.457139Z", - "iopub.status.busy": "2023-10-25T20:24:21.456721Z", - "iopub.status.idle": "2023-10-25T20:24:21.754896Z", - "shell.execute_reply": "2023-10-25T20:24:21.754301Z" + "iopub.execute_input": "2023-10-25T20:37:06.834339Z", + "iopub.status.busy": "2023-10-25T20:37:06.833983Z", + "iopub.status.idle": "2023-10-25T20:37:07.114724Z", + "shell.execute_reply": "2023-10-25T20:37:07.114192Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", " (cre_a(0), des_a(3)): 0.5,\n", - " (cre_a(3), des_a(0)): -0.25\n", + " (cre_a(3), des_a(0)): -0.25,\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.757956Z", - "iopub.status.busy": "2023-10-25T20:24:21.757656Z", - "iopub.status.idle": "2023-10-25T20:24:21.766508Z", - "shell.execute_reply": "2023-10-25T20:24:21.762905Z" + "iopub.execute_input": "2023-10-25T20:37:07.118784Z", + "iopub.status.busy": "2023-10-25T20:37:07.117777Z", + "iopub.status.idle": "2023-10-25T20:37:07.123505Z", + "shell.execute_reply": "2023-10-25T20:37:07.123048Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" + "'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})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.769556Z", - "iopub.status.busy": "2023-10-25T20:24:21.769352Z", - "iopub.status.idle": "2023-10-25T20:24:21.775327Z", - "shell.execute_reply": "2023-10-25T20:24:21.774828Z" + "iopub.execute_input": "2023-10-25T20:37:07.127103Z", + "iopub.status.busy": "2023-10-25T20:37:07.126199Z", + "iopub.status.idle": "2023-10-25T20:37:07.132512Z", + "shell.execute_reply": "2023-10-25T20:37:07.132066Z" } }, "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(2)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0)): -0.5,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(2)): 0-0.25j,\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), 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(1), des_b(5), cre_a(4)): 2+2j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (cre_a(3), des_a(0)): -0.5,\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", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.777921Z", - "iopub.status.busy": "2023-10-25T20:24:21.777727Z", - "iopub.status.idle": "2023-10-25T20:24:21.783143Z", - "shell.execute_reply": "2023-10-25T20:24:21.782591Z" + "iopub.execute_input": "2023-10-25T20:37:07.136109Z", + "iopub.status.busy": "2023-10-25T20:37:07.135213Z", + "iopub.status.idle": "2023-10-25T20:37:07.140929Z", + "shell.execute_reply": "2023-10-25T20:37:07.140482Z" } }, "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(2)): -5,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(2)): -5,\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), 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(1), des_b(5), cre_a(4)): 12-12j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (cre_a(3), des_a(0)): 0+3j,\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", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.785979Z", - "iopub.status.busy": "2023-10-25T20:24:21.785785Z", - "iopub.status.idle": "2023-10-25T20:24:21.790767Z", - "shell.execute_reply": "2023-10-25T20:24:21.790264Z" + "iopub.execute_input": "2023-10-25T20:37:07.144466Z", + "iopub.status.busy": "2023-10-25T20:37:07.143573Z", + "iopub.status.idle": "2023-10-25T20:37:07.149049Z", + "shell.execute_reply": "2023-10-25T20:37:07.148600Z" } }, "outputs": [ @@ -231,15 +231,15 @@ "text/plain": [ "FermionOperator({\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_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\n", + " (des_b(3), des_a(3)): 0+1.25j,\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), cre_b(1), cre_a(4), des_b(5)): 4+4j,\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", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.793387Z", - "iopub.status.busy": "2023-10-25T20:24:21.793193Z", - "iopub.status.idle": "2023-10-25T20:24:21.797643Z", - "shell.execute_reply": "2023-10-25T20:24:21.797144Z" + "iopub.execute_input": "2023-10-25T20:37:07.152630Z", + "iopub.status.busy": "2023-10-25T20:37:07.151744Z", + "iopub.status.idle": "2023-10-25T20:37:07.156781Z", + "shell.execute_reply": "2023-10-25T20:37:07.156331Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.800381Z", - "iopub.status.busy": "2023-10-25T20:24:21.800192Z", - "iopub.status.idle": "2023-10-25T20:24:21.805824Z", - "shell.execute_reply": "2023-10-25T20:24:21.805322Z" + "iopub.execute_input": "2023-10-25T20:37:07.160764Z", + "iopub.status.busy": "2023-10-25T20:37:07.159841Z", + "iopub.status.idle": "2023-10-25T20:37:07.166312Z", + "shell.execute_reply": "2023-10-25T20:37:07.165878Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.808537Z", - "iopub.status.busy": "2023-10-25T20:24:21.808342Z", - "iopub.status.idle": "2023-10-25T20:24:21.816002Z", - "shell.execute_reply": "2023-10-25T20:24:21.815505Z" + "iopub.execute_input": "2023-10-25T20:37:07.170009Z", + "iopub.status.busy": "2023-10-25T20:37:07.169123Z", + "iopub.status.idle": "2023-10-25T20:37:07.176665Z", + "shell.execute_reply": "2023-10-25T20:37:07.176224Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.14019459+0.05152728j, 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", + " -0.11830879-0.02112505j, 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": "2023-10-25T20:24:21.818749Z", - "iopub.status.busy": "2023-10-25T20:24:21.818558Z", - "iopub.status.idle": "2023-10-25T20:24:21.831581Z", - "shell.execute_reply": "2023-10-25T20:24:21.831134Z" + "iopub.execute_input": "2023-10-25T20:37:07.180124Z", + "iopub.status.busy": "2023-10-25T20:37:07.179254Z", + "iopub.status.idle": "2023-10-25T20:37:07.190877Z", + "shell.execute_reply": "2023-10-25T20:37:07.190428Z" } }, "outputs": [ diff --git a/.doctrees/tutorials/03-double-factorized.doctree b/.doctrees/tutorials/03-double-factorized.doctree index 61df3933ff9f7059c5ecb87d4b6aeedb282a74d4..7fe9f54f4ab52218a1a11801581e35c95d628a46 100644 GIT binary patch delta 3706 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where :math:`i \neq j` or :math:`\sigma \neq \tau`. Attributes: - one_body_tensor: The one-body tensor :math:`\kappa`. - diag_coulomb_mats: The diagonal Coulomb matrices. - orbital_rotations: The orbital rotations. - constant: The constant. - z_representation: Whether the Hamiltonian is in the "Z" representation rather - than the "number" representation. + one_body_tensor (np.ndarray): The one-body tensor :math:`\kappa`. + diag_coulomb_mats (np.ndarray): The diagonal Coulomb matrices. + orbital_rotations (np.ndarray): The orbital rotations. + constant (float): The constant. + z_representation (bool): Whether the Hamiltonian is in the "Z" representation + rather than the "number" representation. """ one_body_tensor: np.ndarray @@ -121,7 +121,7 @@

Source code for ffsim.hamiltonians.double_factorized_hamiltonian

z_representation: bool = False @property - def norb(self): + def norb(self) -> int: """The number of spatial orbitals.""" return self.one_body_tensor.shape[0] diff --git a/_modules/ffsim/hamiltonians/molecular_hamiltonian.html b/_modules/ffsim/hamiltonians/molecular_hamiltonian.html index ad905cada..593bf19c3 100644 --- a/_modules/ffsim/hamiltonians/molecular_hamiltonian.html +++ b/_modules/ffsim/hamiltonians/molecular_hamiltonian.html @@ -78,9 +78,9 @@

Source code for ffsim.hamiltonians.molecular_hamiltonian

the two-body tensor. Attributes: - one_body_tensor: The one-body tensor. - two_body_tensor: The two-body tensor. - constant: The constant. + one_body_tensor (np.ndarray): The one-body tensor. + two_body_tensor (np.ndarray): The two-body tensor. + constant (float): The constant. """ one_body_tensor: np.ndarray @@ -88,7 +88,7 @@

Source code for ffsim.hamiltonians.molecular_hamiltonian

constant: float = 0.0 @property - def norb(self): + def norb(self) -> int: """The number of spatial orbitals.""" return self.one_body_tensor.shape[0] diff --git a/api/ffsim.hamiltonians.html b/api/ffsim.hamiltonians.html index fb2f8ef6e..b23fa530f 100644 --- a/api/ffsim.hamiltonians.html +++ b/api/ffsim.hamiltonians.html @@ -79,31 +79,56 @@

ffsim.hamiltonians one_body_tensor

The one-body tensor \(\kappa\).

+
+
Type:
+

np.ndarray

+
+
diag_coulomb_mats

The diagonal Coulomb matrices.

+
+
Type:
+

np.ndarray

+
+
orbital_rotations

The orbital rotations.

+
+
Type:
+

np.ndarray

+
+
constant

The constant.

+
+
Type:
+

float

+
+
z_representation
-

Whether the Hamiltonian is in the “Z” representation rather -than the “number” representation.

+

Whether the Hamiltonian is in the “Z” representation +rather than the “number” representation.

+
+
Type:
+

bool

+
+
@@ -214,7 +239,7 @@

ffsim.hamiltonians
-property norb
+property norb: int

The number of spatial orbitals.

@@ -259,23 +284,38 @@

ffsim.hamiltonians one_body_tensor

The one-body tensor.

+
+
Type:
+

np.ndarray

+
+
two_body_tensor

The two-body tensor.

+
+
Type:
+

np.ndarray

+
+
constant

The constant.

+
+
Type:
+

float

+
+
-property norb
+property norb: int

The number of spatial orbitals.

diff --git a/api/ffsim.html b/api/ffsim.html index 86ca4a288..d6561da93 100644 --- a/api/ffsim.html +++ b/api/ffsim.html @@ -79,31 +79,56 @@
one_body_tensor

The one-body tensor \(\kappa\).

+
+
Type:
+

np.ndarray

+
+
diag_coulomb_mats

The diagonal Coulomb matrices.

+
+
Type:
+

np.ndarray

+
+
orbital_rotations

The orbital rotations.

+
+
Type:
+

np.ndarray

+
+
constant

The constant.

+
+
Type:
+

float

+
+
z_representation
-

Whether the Hamiltonian is in the “Z” representation rather -than the “number” representation.

+

Whether the Hamiltonian is in the “Z” representation +rather than the “number” representation.

+
+
Type:
+

bool

+
+
@@ -214,7 +239,7 @@
-property norb
+property norb: int

The number of spatial orbitals.

@@ -445,23 +470,38 @@
one_body_tensor

The one-body tensor.

+
+
Type:
+

np.ndarray

+
+
two_body_tensor

The two-body tensor.

+
+
Type:
+

np.ndarray

+
+
constant

The constant.

+
+
Type:
+

float

+
+
-property norb
+property norb: int

The number of spatial orbitals.

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"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"]], "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"]]}}) \ No newline at end of file diff --git a/tutorials/01-introduction.ipynb b/tutorials/01-introduction.ipynb index 7c97f92d2..eb6296423 100644 --- a/tutorials/01-introduction.ipynb +++ b/tutorials/01-introduction.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:54.675927Z", - "iopub.status.busy": "2023-10-25T20:21:54.675704Z", - "iopub.status.idle": "2023-10-25T20:21:54.970497Z", - "shell.execute_reply": "2023-10-25T20:21:54.969938Z" + "iopub.execute_input": "2023-10-25T20:35:03.177848Z", + "iopub.status.busy": "2023-10-25T20:35:03.177651Z", + "iopub.status.idle": "2023-10-25T20:35:03.459674Z", + "shell.execute_reply": "2023-10-25T20:35:03.459100Z" } }, "outputs": [], @@ -62,10 +62,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:54.973864Z", - "iopub.status.busy": "2023-10-25T20:21:54.973471Z", - "iopub.status.idle": "2023-10-25T20:21:54.978330Z", - "shell.execute_reply": "2023-10-25T20:21:54.977824Z" + "iopub.execute_input": "2023-10-25T20:35:03.463614Z", + "iopub.status.busy": "2023-10-25T20:35:03.462457Z", + "iopub.status.idle": "2023-10-25T20:35:03.467607Z", + "shell.execute_reply": "2023-10-25T20:35:03.467142Z" } }, "outputs": [], @@ -93,10 +93,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:54.980716Z", - "iopub.status.busy": "2023-10-25T20:21:54.980477Z", - "iopub.status.idle": "2023-10-25T20:21:54.984122Z", - "shell.execute_reply": "2023-10-25T20:21:54.983581Z" + "iopub.execute_input": "2023-10-25T20:35:03.471408Z", + "iopub.status.busy": "2023-10-25T20:35:03.470463Z", + "iopub.status.idle": "2023-10-25T20:35:03.474338Z", + "shell.execute_reply": "2023-10-25T20:35:03.473884Z" } }, "outputs": [], diff --git a/tutorials/02-orbital-rotation.ipynb b/tutorials/02-orbital-rotation.ipynb index 6473e7148..fa69ae294 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": "2023-10-25T20:21:56.483934Z", - "iopub.status.busy": "2023-10-25T20:21:56.483369Z", - "iopub.status.idle": "2023-10-25T20:21:56.779886Z", - "shell.execute_reply": "2023-10-25T20:21:56.779271Z" + "iopub.execute_input": "2023-10-25T20:35:04.971468Z", + "iopub.status.busy": "2023-10-25T20:35:04.971111Z", + "iopub.status.idle": "2023-10-25T20:35:05.249674Z", + "shell.execute_reply": "2023-10-25T20:35:05.249132Z" } }, "outputs": [], @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:56.783618Z", - "iopub.status.busy": "2023-10-25T20:21:56.783130Z", - "iopub.status.idle": "2023-10-25T20:21:56.809491Z", - "shell.execute_reply": "2023-10-25T20:21:56.808959Z" + "iopub.execute_input": "2023-10-25T20:35:05.253297Z", + "iopub.status.busy": "2023-10-25T20:35:05.252823Z", + "iopub.status.idle": "2023-10-25T20:35:05.277147Z", + "shell.execute_reply": "2023-10-25T20:35:05.276659Z" } }, "outputs": [], @@ -158,10 +158,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:56.813179Z", - "iopub.status.busy": "2023-10-25T20:21:56.812782Z", - "iopub.status.idle": "2023-10-25T20:21:56.823844Z", - "shell.execute_reply": "2023-10-25T20:21:56.823334Z" + "iopub.execute_input": "2023-10-25T20:35:05.280112Z", + "iopub.status.busy": "2023-10-25T20:35:05.279739Z", + "iopub.status.idle": "2023-10-25T20:35:05.294878Z", + "shell.execute_reply": "2023-10-25T20:35:05.294367Z" } }, "outputs": [], @@ -201,10 +201,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:56.827505Z", - "iopub.status.busy": "2023-10-25T20:21:56.827212Z", - "iopub.status.idle": "2023-10-25T20:21:56.832798Z", - "shell.execute_reply": "2023-10-25T20:21:56.832278Z" + "iopub.execute_input": "2023-10-25T20:35:05.297632Z", + "iopub.status.busy": "2023-10-25T20:35:05.297293Z", + "iopub.status.idle": "2023-10-25T20:35:05.303392Z", + "shell.execute_reply": "2023-10-25T20:35:05.302944Z" } }, "outputs": [], diff --git a/tutorials/03-double-factorized.html b/tutorials/03-double-factorized.html index a61ae687d..b29bd0431 100644 --- a/tutorials/03-double-factorized.html +++ b/tutorials/03-double-factorized.html @@ -135,44 +135,44 @@

Double-factorized representation of the molecular Hamiltonian
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109686
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109683
 

As mentioned above, ffsim already includes functionality for Trotter simulation of double-factorized Hamiltonians. The implementation in ffsim includes higher-order Trotter-Suzuki formulas. The first-order asymmetric formula that we just implemented corresponds to order=0 in ffsim’s implementation. order=1 corresponds to the first-order symmetric (commonly known as the second-order) formula, order=2 corresponds to the second-order symmetric (fourth-order) formula, and so on.

@@ -407,7 +407,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109686
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109683
 

A higher order formula achieves a higher fidelity with fewer Trotter steps:

@@ -435,7 +435,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian
-Fidelity of Trotter-evolved state with exact state: 0.9999999336740067
+Fidelity of Trotter-evolved state with exact state: 0.9999999336740071
 

diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index f1ae49482..9420e0f89 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": "2023-10-25T20:21:58.554855Z", - "iopub.status.busy": "2023-10-25T20:21:58.554654Z", - "iopub.status.idle": "2023-10-25T20:21:58.952682Z", - "shell.execute_reply": "2023-10-25T20:21:58.952002Z" + "iopub.execute_input": "2023-10-25T20:35:06.830652Z", + "iopub.status.busy": "2023-10-25T20:35:06.830244Z", + "iopub.status.idle": "2023-10-25T20:35:07.218102Z", + "shell.execute_reply": "2023-10-25T20:35:07.217498Z" } }, "outputs": [ @@ -92,10 +92,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.956199Z", - "iopub.status.busy": "2023-10-25T20:21:58.955678Z", - "iopub.status.idle": "2023-10-25T20:21:58.962350Z", - "shell.execute_reply": "2023-10-25T20:21:58.961820Z" + "iopub.execute_input": "2023-10-25T20:35:07.222122Z", + "iopub.status.busy": "2023-10-25T20:35:07.221083Z", + "iopub.status.idle": "2023-10-25T20:35:07.228822Z", + "shell.execute_reply": "2023-10-25T20:35:07.228363Z" } }, "outputs": [ @@ -110,44 +110,44 @@ " [-5.57029092e-17 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[5.23173938e-01 3.58782168e-17]\n", - " [3.58782168e-17 5.33545754e-01]]\n", + "[[[[0.52317394 0. ]\n", + " [0. 0.53354575]]\n", "\n", - " [[2.49859013e-17 2.48240570e-01]\n", - " [2.48240570e-01 4.83067333e-17]]]\n", + " [[0. 0.24824057]\n", + " [0.24824057 0. ]]]\n", "\n", "\n", - " [[[2.49859013e-17 2.48240570e-01]\n", - " [2.48240570e-01 4.83067333e-17]]\n", + " [[[0. 0.24824057]\n", + " [0.24824057 0. ]]\n", "\n", - " [[5.33545754e-01 4.01841799e-17]\n", - " [4.01841799e-17 5.53132024e-01]]]]\n", + " [[0.53354575 0. ]\n", + " [0. 0.55313202]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 -1.27383424e-16]\n", - " [-8.82879498e-17 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -8.52909490e-17]\n", + " [-5.57029092e-17 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", - "[[[ 5.14653029e-01 5.33545754e-01]\n", - " [ 5.33545754e-01 5.53132024e-01]]\n", + "[[[ 0.51465303 0.53354575]\n", + " [ 0.53354575 0.55313202]]\n", "\n", - " [[ 2.48240570e-01 -2.48240570e-01]\n", - " [-2.48240570e-01 2.48240570e-01]]\n", + " [[ 0.24824057 -0.24824057]\n", + " [-0.24824057 0.24824057]]\n", "\n", - " [[ 2.27521846e-62 -1.39236953e-32]\n", - " [-1.39236953e-32 8.52090881e-03]]]\n", + " [[ 0. 0. ]\n", + " [ 0. 0.00852091]]]\n", "\n", "Orbital rotations:\n", - "[[[ 1.00000000e+00 0.00000000e+00]\n", - " [ 0.00000000e+00 1.00000000e+00]]\n", + "[[[ 1. 0. ]\n", + " [ 0. 1. ]]\n", "\n", - " [[-7.07106781e-01 -7.07106781e-01]\n", - " [ 7.07106781e-01 -7.07106781e-01]]\n", + " [[-0.70710678 0.70710678]\n", + " [ 0.70710678 0.70710678]]\n", "\n", - " [[-1.27830444e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 1.27830444e-15]]]\n" + " [[ 0. 1. ]\n", + " [ 1. 0. ]]]\n" ] } ], @@ -226,10 +226,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.964994Z", - "iopub.status.busy": "2023-10-25T20:21:58.964800Z", - "iopub.status.idle": "2023-10-25T20:21:58.969237Z", - "shell.execute_reply": "2023-10-25T20:21:58.968662Z" + "iopub.execute_input": "2023-10-25T20:35:07.231721Z", + "iopub.status.busy": "2023-10-25T20:35:07.231326Z", + "iopub.status.idle": "2023-10-25T20:35:07.235822Z", + "shell.execute_reply": "2023-10-25T20:35:07.235383Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.971561Z", - "iopub.status.busy": "2023-10-25T20:21:58.971370Z", - "iopub.status.idle": "2023-10-25T20:21:58.975805Z", - "shell.execute_reply": "2023-10-25T20:21:58.975300Z" + "iopub.execute_input": "2023-10-25T20:35:07.238237Z", + "iopub.status.busy": "2023-10-25T20:35:07.237944Z", + "iopub.status.idle": "2023-10-25T20:35:07.241544Z", + "shell.execute_reply": "2023-10-25T20:35:07.241102Z" } }, "outputs": [], @@ -324,10 +324,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.978437Z", - "iopub.status.busy": "2023-10-25T20:21:58.978080Z", - "iopub.status.idle": "2023-10-25T20:21:58.982595Z", - "shell.execute_reply": "2023-10-25T20:21:58.982136Z" + "iopub.execute_input": "2023-10-25T20:35:07.244003Z", + "iopub.status.busy": "2023-10-25T20:35:07.243667Z", + "iopub.status.idle": "2023-10-25T20:35:07.248163Z", + "shell.execute_reply": "2023-10-25T20:35:07.247733Z" } }, "outputs": [ @@ -366,10 +366,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.985006Z", - "iopub.status.busy": "2023-10-25T20:21:58.984666Z", - "iopub.status.idle": "2023-10-25T20:21:58.993265Z", - "shell.execute_reply": "2023-10-25T20:21:58.992815Z" + "iopub.execute_input": "2023-10-25T20:35:07.250637Z", + "iopub.status.busy": "2023-10-25T20:35:07.250292Z", + "iopub.status.idle": "2023-10-25T20:35:07.259162Z", + "shell.execute_reply": "2023-10-25T20:35:07.258584Z" } }, "outputs": [ @@ -408,10 +408,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:58.995587Z", - "iopub.status.busy": "2023-10-25T20:21:58.995290Z", - "iopub.status.idle": "2023-10-25T20:21:59.002511Z", - "shell.execute_reply": "2023-10-25T20:21:59.002043Z" + "iopub.execute_input": "2023-10-25T20:35:07.261363Z", + "iopub.status.busy": "2023-10-25T20:35:07.261182Z", + "iopub.status.idle": "2023-10-25T20:35:07.268841Z", + "shell.execute_reply": "2023-10-25T20:35:07.268302Z" } }, "outputs": [ @@ -449,10 +449,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:59.004680Z", - "iopub.status.busy": "2023-10-25T20:21:59.004486Z", - "iopub.status.idle": "2023-10-25T20:21:59.041121Z", - "shell.execute_reply": "2023-10-25T20:21:59.040653Z" + "iopub.execute_input": "2023-10-25T20:35:07.272245Z", + "iopub.status.busy": "2023-10-25T20:35:07.271971Z", + "iopub.status.idle": "2023-10-25T20:35:07.310868Z", + "shell.execute_reply": "2023-10-25T20:35:07.310326Z" } }, "outputs": [ @@ -460,7 +460,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109686\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109683\n" ] } ], @@ -492,10 +492,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:59.043638Z", - "iopub.status.busy": "2023-10-25T20:21:59.043332Z", - "iopub.status.idle": "2023-10-25T20:21:59.070826Z", - "shell.execute_reply": "2023-10-25T20:21:59.070341Z" + "iopub.execute_input": "2023-10-25T20:35:07.313500Z", + "iopub.status.busy": "2023-10-25T20:35:07.313201Z", + "iopub.status.idle": "2023-10-25T20:35:07.345334Z", + "shell.execute_reply": "2023-10-25T20:35:07.344444Z" } }, "outputs": [ @@ -503,7 +503,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109686\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109683\n" ] } ], @@ -534,10 +534,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:21:59.073522Z", - "iopub.status.busy": "2023-10-25T20:21:59.073215Z", - "iopub.status.idle": "2023-10-25T20:21:59.085212Z", - "shell.execute_reply": "2023-10-25T20:21:59.084766Z" + "iopub.execute_input": "2023-10-25T20:35:07.347751Z", + "iopub.status.busy": "2023-10-25T20:35:07.347571Z", + "iopub.status.idle": "2023-10-25T20:35:07.361969Z", + "shell.execute_reply": "2023-10-25T20:35:07.361089Z" } }, "outputs": [ @@ -545,7 +545,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740067\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" ] } ], diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 1a818ce87..71e1918e6 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -95,7 +95,7 @@

The local unitary cluster Jastrow (LUCJ) ansatz
-converged SCF energy = -77.4456267643962
+converged SCF energy = -77.4456267643961
 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 = -0.04824536314851481
-Energy at initialialization: -77.46975600021685
+E(CCSD) = -77.49387212754462  E_corr = -0.04824536314851294
+Energy at initialialization: -77.46975600021707
 

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": "2023-10-25T20:22:56.087244Z", - "iopub.status.busy": "2023-10-25T20:22:56.086919Z", - "iopub.status.idle": "2023-10-25T20:24:15.899979Z", - "shell.execute_reply": "2023-10-25T20:24:15.899402Z" + "iopub.execute_input": "2023-10-25T20:35:55.831065Z", + "iopub.status.busy": "2023-10-25T20:35:55.830860Z", + "iopub.status.idle": "2023-10-25T20:37:01.553068Z", + "shell.execute_reply": "2023-10-25T20:37:01.552567Z" } }, "outputs": [ @@ -266,12 +266,12 @@ " message: CONVERGENCE: REL_REDUCTION_OF_F_<=_FACTR*EPSMCH\n", " success: True\n", " status: 0\n", - " fun: -77.6280696593387\n", - " x: [ 2.256e+00 4.570e-01 ... -6.100e-01 4.518e-02]\n", - " nit: 586\n", - " jac: [ 6.963e-05 7.674e-05 ... 2.615e-04 -3.823e-04]\n", - " nfev: 28905\n", - " njev: 615\n", + " fun: -77.62872959177449\n", + " x: [-4.398e-01 1.209e+00 ... 9.303e-01 -3.817e-01]\n", + " nit: 467\n", + " jac: [ 7.788e-04 -1.293e-04 ... 5.684e-05 7.390e-05]\n", + " nfev: 23641\n", + " njev: 503\n", " hess_inv: <46x46 LbfgsInvHessProduct with dtype=float64>\n" ] } diff --git a/tutorials/05-entanglement-forging.html b/tutorials/05-entanglement-forging.html index ee12b570a..e25281439 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: -75.68366174447621
 
@@ -99,7 +99,7 @@

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

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_b(1), des_b(5), cre_a(4), des_a(3), des_b(3)): -0.25-0.25j,
-    (cre_b(2)): 0-0.25j,
+    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
     (cre_a(0), des_a(3)): 1,
+    (cre_a(3), des_a(0)): -0.5,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,
-    (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,
+    (cre_b(2)): 0-0.25j,
+    (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), 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)): 2+2j,
-    (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,
-    (cre_a(3), des_a(0)): -0.5,
-    (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
 })
 
@@ -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(2)): -5,
+    (cre_a(0), des_a(3), cre_b(2)): 2,
     (cre_a(0), des_a(3)): 0-6j,
+    (cre_a(3), des_a(0)): 0+3j,
     (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,
-    (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,
+    (cre_a(3), des_a(0), cre_b(2)): -1,
+    (cre_b(2)): -5,
+    (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), 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(1), des_b(5), cre_a(4)): 12-12j,
-    (cre_a(0), des_a(3), cre_b(2)): 2,
-    (cre_a(3), des_a(0)): 0+3j,
-    (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
 })
 
@@ -194,15 +194,15 @@

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

The FermionOperator class
-array([0.        +0.j        , 0.        +0.j        ,
-       0.        +0.j        , 0.        +0.j        ,
-       0.14019459+0.05152728j, 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        ,
+       -0.11830879-0.02112505j,  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 1be1409fa..dc8cac7d6 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": "2023-10-25T20:24:21.457139Z", - "iopub.status.busy": "2023-10-25T20:24:21.456721Z", - "iopub.status.idle": "2023-10-25T20:24:21.754896Z", - "shell.execute_reply": "2023-10-25T20:24:21.754301Z" + "iopub.execute_input": "2023-10-25T20:37:06.834339Z", + "iopub.status.busy": "2023-10-25T20:37:06.833983Z", + "iopub.status.idle": "2023-10-25T20:37:07.114724Z", + "shell.execute_reply": "2023-10-25T20:37:07.114192Z" } }, "outputs": [ @@ -40,9 +40,9 @@ "data": { "text/plain": [ "FermionOperator({\n", - " (cre_b(1), des_b(5), cre_a(4)): 1+1j,\n", " (cre_a(0), des_a(3)): 0.5,\n", - " (cre_a(3), des_a(0)): -0.25\n", + " (cre_a(3), des_a(0)): -0.25,\n", + " (cre_b(1), des_b(5), cre_a(4)): 1+1j\n", "})" ] }, @@ -76,17 +76,17 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.757956Z", - "iopub.status.busy": "2023-10-25T20:24:21.757656Z", - "iopub.status.idle": "2023-10-25T20:24:21.766508Z", - "shell.execute_reply": "2023-10-25T20:24:21.762905Z" + "iopub.execute_input": "2023-10-25T20:37:07.118784Z", + "iopub.status.busy": "2023-10-25T20:37:07.117777Z", + "iopub.status.idle": "2023-10-25T20:37:07.123505Z", + "shell.execute_reply": "2023-10-25T20:37:07.123048Z" } }, "outputs": [ { "data": { "text/plain": [ - "'FermionOperator({((True, True, 1), (False, True, 5), (True, False, 4)): 1+1j, ((True, False, 0), (False, False, 3)): 0.5+0j, ((True, False, 3), (False, False, 0)): -0.25+0j})'" + "'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})'" ] }, "execution_count": 2, @@ -110,10 +110,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.769556Z", - "iopub.status.busy": "2023-10-25T20:24:21.769352Z", - "iopub.status.idle": "2023-10-25T20:24:21.775327Z", - "shell.execute_reply": "2023-10-25T20:24:21.774828Z" + "iopub.execute_input": "2023-10-25T20:37:07.127103Z", + "iopub.status.busy": "2023-10-25T20:37:07.126199Z", + "iopub.status.idle": "2023-10-25T20:37:07.132512Z", + "shell.execute_reply": "2023-10-25T20:37:07.132066Z" } }, "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(2)): 0-0.25j,\n", + " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", " (cre_a(0), des_a(3)): 1,\n", + " (cre_a(3), des_a(0)): -0.5,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): -1+1j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0.0625,\n", + " (cre_a(3), des_a(0), cre_b(2)): 0-0.25j,\n", + " (cre_b(2)): 0-0.25j,\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), 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(1), des_b(5), cre_a(4)): 2+2j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 0+0.5j,\n", - " (cre_a(3), des_a(0)): -0.5,\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", "})" ] }, @@ -169,10 +169,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.777921Z", - "iopub.status.busy": "2023-10-25T20:24:21.777727Z", - "iopub.status.idle": "2023-10-25T20:24:21.783143Z", - "shell.execute_reply": "2023-10-25T20:24:21.782591Z" + "iopub.execute_input": "2023-10-25T20:37:07.136109Z", + "iopub.status.busy": "2023-10-25T20:37:07.135213Z", + "iopub.status.idle": "2023-10-25T20:37:07.140929Z", + "shell.execute_reply": "2023-10-25T20:37:07.140482Z" } }, "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(2)): -5,\n", + " (cre_a(0), des_a(3), cre_b(2)): 2,\n", " (cre_a(0), des_a(3)): 0-6j,\n", + " (cre_a(3), des_a(0)): 0+3j,\n", " (cre_b(1), des_b(5), cre_a(4), cre_b(2)): 4+4j,\n", - " (cre_a(3), des_a(0), des_a(3), des_b(3)): 0-0.25j,\n", + " (cre_a(3), des_a(0), cre_b(2)): -1,\n", + " (cre_b(2)): -5,\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), 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(1), des_b(5), cre_a(4)): 12-12j,\n", - " (cre_a(0), des_a(3), cre_b(2)): 2,\n", - " (cre_a(3), des_a(0)): 0+3j,\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", "})" ] }, @@ -219,10 +219,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.785979Z", - "iopub.status.busy": "2023-10-25T20:24:21.785785Z", - "iopub.status.idle": "2023-10-25T20:24:21.790767Z", - "shell.execute_reply": "2023-10-25T20:24:21.790264Z" + "iopub.execute_input": "2023-10-25T20:37:07.144466Z", + "iopub.status.busy": "2023-10-25T20:37:07.143573Z", + "iopub.status.idle": "2023-10-25T20:37:07.149049Z", + "shell.execute_reply": "2023-10-25T20:37:07.148600Z" } }, "outputs": [ @@ -231,15 +231,15 @@ "text/plain": [ "FermionOperator({\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_b(3), des_a(3), des_a(0)): 0+0.25j,\n", - " (cre_a(0), des_a(3)): 0-6j,\n", " (cre_b(2), cre_a(0), des_a(3)): 2,\n", - " (des_b(3), des_a(3)): 0+1.25j,\n", + " (cre_b(2)): -5,\n", + " (cre_b(2), cre_b(1), cre_a(4), des_b(5)): 4+4j,\n", " (cre_b(2), cre_a(3), des_a(0)): -1,\n", + " (des_b(3), des_a(3)): 0+1.25j,\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), cre_b(1), cre_a(4), des_b(5)): 4+4j,\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", "})" ] }, @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.793387Z", - "iopub.status.busy": "2023-10-25T20:24:21.793193Z", - "iopub.status.idle": "2023-10-25T20:24:21.797643Z", - "shell.execute_reply": "2023-10-25T20:24:21.797144Z" + "iopub.execute_input": "2023-10-25T20:37:07.152630Z", + "iopub.status.busy": "2023-10-25T20:37:07.151744Z", + "iopub.status.idle": "2023-10-25T20:37:07.156781Z", + "shell.execute_reply": "2023-10-25T20:37:07.156331Z" } }, "outputs": [ @@ -297,10 +297,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.800381Z", - "iopub.status.busy": "2023-10-25T20:24:21.800192Z", - "iopub.status.idle": "2023-10-25T20:24:21.805824Z", - "shell.execute_reply": "2023-10-25T20:24:21.805322Z" + "iopub.execute_input": "2023-10-25T20:37:07.160764Z", + "iopub.status.busy": "2023-10-25T20:37:07.159841Z", + "iopub.status.idle": "2023-10-25T20:37:07.166312Z", + "shell.execute_reply": "2023-10-25T20:37:07.165878Z" } }, "outputs": [ @@ -340,21 +340,21 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-10-25T20:24:21.808537Z", - "iopub.status.busy": "2023-10-25T20:24:21.808342Z", - "iopub.status.idle": "2023-10-25T20:24:21.816002Z", - "shell.execute_reply": "2023-10-25T20:24:21.815505Z" + "iopub.execute_input": "2023-10-25T20:37:07.170009Z", + "iopub.status.busy": "2023-10-25T20:37:07.169123Z", + "iopub.status.idle": "2023-10-25T20:37:07.176665Z", + "shell.execute_reply": "2023-10-25T20:37:07.176224Z" } }, "outputs": [ { "data": { "text/plain": [ - "array([0. +0.j , 0. +0.j ,\n", - " 0. +0.j , 0. +0.j ,\n", - " 0.14019459+0.05152728j, 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", + " -0.11830879-0.02112505j, 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": "2023-10-25T20:24:21.818749Z", - "iopub.status.busy": "2023-10-25T20:24:21.818558Z", - "iopub.status.idle": "2023-10-25T20:24:21.831581Z", - "shell.execute_reply": "2023-10-25T20:24:21.831134Z" + "iopub.execute_input": "2023-10-25T20:37:07.180124Z", + "iopub.status.busy": "2023-10-25T20:37:07.179254Z", + "iopub.status.idle": "2023-10-25T20:37:07.190877Z", + "shell.execute_reply": "2023-10-25T20:37:07.190428Z" } }, "outputs": [