From 7fbd8aa25b463c9598daf996ebf802fc1a76c56e Mon Sep 17 00:00:00 2001 From: kevinsung Date: Thu, 7 Sep 2023 15:25:04 +0000 Subject: [PATCH] deploy: 305ca0cfcb3470fb8220be0706af574ae2679b91 --- .doctrees/environment.pickle | Bin 1429582 -> 1429480 bytes .../nbsphinx/tutorials/01-introduction.ipynb | 26 ++-- .../tutorials/02-orbital-rotation.ipynb | 34 ++--- .../tutorials/03-double-factorized.ipynb | 130 +++++++++--------- .doctrees/nbsphinx/tutorials/04-lucj.ipynb | 56 ++++---- .../tutorials/03-double-factorized.doctree | Bin 54355 -> 54253 bytes .doctrees/tutorials/04-lucj.doctree | Bin 39076 -> 39076 bytes searchindex.js | 2 +- tutorials/01-introduction.ipynb | 26 ++-- tutorials/02-orbital-rotation.ipynb | 34 ++--- tutorials/03-double-factorized.html | 48 +++---- tutorials/03-double-factorized.ipynb | 130 +++++++++--------- tutorials/04-lucj.html | 22 +-- tutorials/04-lucj.ipynb | 56 ++++---- 14 files changed, 282 insertions(+), 282 deletions(-) diff --git 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z@DSXA+gsi%Ef-3IK2`f(x*LLt>Hs{RkNP-t)h~ONzdQwB>(@NbO>pb4mw@?&9ON7Q zUSy?l(Y0!Gi^;IxCOT8vsP5$rqg?!?YbIdz>5?&58beyus?V+;GOh=?S>F#5ZZtzS o8!YTs1n^qgsQYUhMwwk6zMgc=1e{!7GUnU$A+2i1-h7Du1}#4N7ytkO diff --git a/.doctrees/tutorials/04-lucj.doctree b/.doctrees/tutorials/04-lucj.doctree index 7e46550657d0252bc8608537ac1c0982b3ba54b0..34d6b24603da751ee45da4a4bd97bd8613dae890 100644 GIT binary patch delta 1414 zcmZ3ok!i_BrVU(XOeV&Y`^;om%#BQqC$BTpV>UK6njCAUk5&A>*-nsnpoJ`|`Zwmu zSjA;| z8l>tPSSTnM=ouIoq-q-&DCp_wDJWR#nOT^DWpoYo%neO|O!LY0by@-@dIlCiEr!Ml zy2g5jmPV5s{X`}o@b+a>0Lx4c^bwu>E`m#5*GSLQz!a#^D3(hB2}DD+1^S3^A=FF` z2+^E8!)N9ob=u~Ke#(q6w<%9P6J*5+54y>QAz~s}gUd2lUl0;1nBgTlc|)5sDkf;lYmx6zl<~8zPAsaCVaq@UTt(9JpyvI&gD9h!Q;L23LyHn5-Dy3k$SC=CsYR zk+W48O(!4hD&*2N(K9gzXVXcYr`dGP^bCQe$;D1x81rDG$>cTlQ;Ac(`CwxRBUq{O zWbFX$$>%y$CdUVJal-AGY}57tW^!YT5sZ1TQFn5CyC^iRxlit@%_G~Czr;Cp^1()( Q$p&2$h*!Nir^kW^0Gr}`1^@s6 delta 1346 zcmZ3ok!i_BrVU(XOr|E2`^;omER2DSb!K|Zh6W~+W6kujir+We2@(&qkVRGh#ylCT zxGb;SmM^j031t3Rk{$=@2fW^eb*mUw6uZYQaJ0t}a z%=Ju64O4XuEEIGt^ejybCs)_$is~Bb8JnA=>KYm;D46IO7@Gl^#*+nmq$e-vcH%Double-factorized representation of the molecular Hamiltonian @@ -297,7 +297,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Hartree Fock energy: -0.8377963825937086
+Hartree Fock energy: -0.8377963825937088

Now, we set the evolution time and calculate the exact result of time evolution by directly exponentiating the Hamiltonian using SciPy. Later, we will compare the result of our approximate time evolution with this exact result.

@@ -325,7 +325,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of evolved state w.r.t. initial state: 0.9696296369955067
+Fidelity of evolved state w.r.t. initial state: 0.9696296369955066

Now, let’s test our implementation.

@@ -352,7 +352,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9990275744083494
+Fidelity of Trotter-evolved state with exact state: 0.999027574408349

The fidelity of the final result can be improved by increasing the number of Trotter steps.

@@ -379,7 +379,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109681
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109657

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.

@@ -408,7 +408,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999906233109681
+Fidelity of Trotter-evolved state with exact state: 0.9999906233109657

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

@@ -436,7 +436,7 @@

Implementing Trotter simulation of the double-factorized Hamiltonian 
-Fidelity of Trotter-evolved state with exact state: 0.9999999336740071
+Fidelity of Trotter-evolved state with exact state: 0.9999999336740057
diff --git a/tutorials/03-double-factorized.ipynb b/tutorials/03-double-factorized.ipynb index 31e522416..ffcd09cd8 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": "2023-09-06T18:21:52.374836Z", - "iopub.status.busy": "2023-09-06T18:21:52.374338Z", - "iopub.status.idle": "2023-09-06T18:21:52.886740Z", - "shell.execute_reply": "2023-09-06T18:21:52.885950Z" + "iopub.execute_input": "2023-09-07T15:24:57.569023Z", + "iopub.status.busy": "2023-09-07T15:24:57.568490Z", + "iopub.status.idle": "2023-09-07T15:24:57.967922Z", + "shell.execute_reply": "2023-09-07T15:24:57.967349Z" } }, "outputs": [ @@ -93,10 +93,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.906903Z", - "iopub.status.busy": "2023-09-06T18:21:52.906213Z", - "iopub.status.idle": "2023-09-06T18:21:52.914447Z", - "shell.execute_reply": "2023-09-06T18:21:52.913748Z" + "iopub.execute_input": "2023-09-07T15:24:57.984878Z", + "iopub.status.busy": "2023-09-07T15:24:57.984304Z", + "iopub.status.idle": "2023-09-07T15:24:57.990855Z", + "shell.execute_reply": "2023-09-07T15:24:57.990327Z" } }, "outputs": [ @@ -107,28 +107,28 @@ "Original representation\n", "-----------------------\n", "One-body tensor:\n", - "[[-8.27478830e-01 1.69963606e-16]\n", - " [ 2.27557343e-16 -6.77238770e-01]]\n", + "[[-8.27478830e-01 -2.66405155e-16]\n", + " [-3.07220771e-16 -6.77238770e-01]]\n", "\n", "Two-body tensor:\n", - "[[[[ 5.23173938e-01 -1.85221301e-16]\n", - " [-1.85221301e-16 5.33545754e-01]]\n", + "[[[[5.23173938e-01 1.57437591e-16]\n", + " [1.57437591e-16 5.33545754e-01]]\n", "\n", - " [[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]]\n", + " [[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]]\n", "\n", "\n", - " [[[-1.60188973e-16 2.48240570e-01]\n", - " [ 2.48240570e-01 -4.63466523e-17]]\n", + " [[[2.12704463e-16 2.48240570e-01]\n", + " [2.48240570e-01 1.61492903e-16]]\n", "\n", - " [[ 5.33545754e-01 -6.67297191e-18]\n", - " [-6.67297191e-18 5.53132024e-01]]]]\n", + " [[5.33545754e-01 1.24884750e-16]\n", + " [1.24884750e-16 5.53132024e-01]]]]\n", "\n", "Double-factorized representation\n", "--------------------------------\n", "One-body tensor:\n", - "[[-1.21318608e+00 2.85747582e-16]\n", - " [ 3.10988315e-16 -1.07792507e+00]]\n", + "[[-1.21318608e+00 -4.25870402e-16]\n", + " [-4.76015378e-16 -1.07792507e+00]]\n", "\n", "Diagonal Coulomb matrices:\n", "[[[ 5.14653029e-01 5.33545754e-01]\n", @@ -137,18 +137,18 @@ " [[ 2.48240570e-01 -2.48240570e-01]\n", " [-2.48240570e-01 2.48240570e-01]]\n", "\n", - " [[ 1.44655364e-30 -1.11022302e-16]\n", - " [-1.11022302e-16 8.52090881e-03]]]\n", + " [[ 1.50800163e-59 -3.58462611e-31]\n", + " [-3.58462611e-31 8.52090881e-03]]]\n", "\n", "Orbital rotations:\n", - "[[[ 1.00000000e+00 0.00000000e+00]\n", - " [ 0.00000000e+00 1.00000000e+00]]\n", + "[[[-1.00000000e+00 8.24520980e-15]\n", + " [ 8.24520980e-15 1.00000000e+00]]\n", "\n", " [[-7.07106781e-01 -7.07106781e-01]\n", " [ 7.07106781e-01 -7.07106781e-01]]\n", "\n", - " [[ 2.93775326e-15 -1.00000000e+00]\n", - " [-1.00000000e+00 -2.93775326e-15]]]\n" + " [[ 6.48603030e-15 -1.00000000e+00]\n", + " [-1.00000000e+00 -6.48603030e-15]]]\n" ] } ], @@ -227,10 +227,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.918319Z", - "iopub.status.busy": "2023-09-06T18:21:52.917791Z", - "iopub.status.idle": "2023-09-06T18:21:52.923856Z", - "shell.execute_reply": "2023-09-06T18:21:52.923132Z" + "iopub.execute_input": "2023-09-07T15:24:57.993671Z", + "iopub.status.busy": "2023-09-07T15:24:57.993087Z", + "iopub.status.idle": "2023-09-07T15:24:57.997834Z", + "shell.execute_reply": "2023-09-07T15:24:57.997350Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.927702Z", - "iopub.status.busy": "2023-09-06T18:21:52.927176Z", - "iopub.status.idle": "2023-09-06T18:21:52.932409Z", - "shell.execute_reply": "2023-09-06T18:21:52.931636Z" + "iopub.execute_input": "2023-09-07T15:24:58.000297Z", + "iopub.status.busy": "2023-09-07T15:24:57.999939Z", + "iopub.status.idle": "2023-09-07T15:24:58.003861Z", + "shell.execute_reply": "2023-09-07T15:24:58.003280Z" } }, "outputs": [], @@ -325,10 +325,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.936339Z", - "iopub.status.busy": "2023-09-06T18:21:52.935721Z", - "iopub.status.idle": "2023-09-06T18:21:52.942543Z", - "shell.execute_reply": "2023-09-06T18:21:52.941817Z" + "iopub.execute_input": "2023-09-07T15:24:58.006035Z", + "iopub.status.busy": "2023-09-07T15:24:58.005846Z", + "iopub.status.idle": "2023-09-07T15:24:58.010634Z", + "shell.execute_reply": "2023-09-07T15:24:58.010070Z" } }, "outputs": [ @@ -336,7 +336,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Hartree Fock energy: -0.8377963825937086\n" + "Hartree Fock energy: -0.8377963825937088\n" ] } ], @@ -367,10 +367,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.946130Z", - "iopub.status.busy": "2023-09-06T18:21:52.945628Z", - "iopub.status.idle": "2023-09-06T18:21:52.967505Z", - "shell.execute_reply": "2023-09-06T18:21:52.966716Z" + "iopub.execute_input": "2023-09-07T15:24:58.013639Z", + "iopub.status.busy": "2023-09-07T15:24:58.013446Z", + "iopub.status.idle": "2023-09-07T15:24:58.025645Z", + "shell.execute_reply": "2023-09-07T15:24:58.025070Z" } }, "outputs": [ @@ -378,7 +378,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of evolved state w.r.t. initial state: 0.9696296369955067\n" + "Fidelity of evolved state w.r.t. initial state: 0.9696296369955066\n" ] } ], @@ -409,10 +409,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.971542Z", - "iopub.status.busy": "2023-09-06T18:21:52.971249Z", - "iopub.status.idle": "2023-09-06T18:21:52.985165Z", - "shell.execute_reply": "2023-09-06T18:21:52.984341Z" + "iopub.execute_input": "2023-09-07T15:24:58.028061Z", + "iopub.status.busy": "2023-09-07T15:24:58.027872Z", + "iopub.status.idle": "2023-09-07T15:24:58.036185Z", + "shell.execute_reply": "2023-09-07T15:24:58.035560Z" } }, "outputs": [ @@ -420,7 +420,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9990275744083494\n" + "Fidelity of Trotter-evolved state with exact state: 0.999027574408349\n" ] } ], @@ -450,10 +450,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:52.989042Z", - "iopub.status.busy": "2023-09-06T18:21:52.988738Z", - "iopub.status.idle": "2023-09-06T18:21:53.038357Z", - "shell.execute_reply": "2023-09-06T18:21:53.037649Z" + "iopub.execute_input": "2023-09-07T15:24:58.041746Z", + "iopub.status.busy": "2023-09-07T15:24:58.041383Z", + "iopub.status.idle": "2023-09-07T15:24:58.084514Z", + "shell.execute_reply": "2023-09-07T15:24:58.083858Z" } }, "outputs": [ @@ -461,7 +461,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -493,10 +493,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:53.043706Z", - "iopub.status.busy": "2023-09-06T18:21:53.042236Z", - "iopub.status.idle": "2023-09-06T18:21:53.079804Z", - "shell.execute_reply": "2023-09-06T18:21:53.078969Z" + "iopub.execute_input": "2023-09-07T15:24:58.087296Z", + "iopub.status.busy": "2023-09-07T15:24:58.087094Z", + "iopub.status.idle": "2023-09-07T15:24:58.126756Z", + "shell.execute_reply": "2023-09-07T15:24:58.125875Z" } }, "outputs": [ @@ -504,7 +504,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999906233109681\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999906233109657\n" ] } ], @@ -535,10 +535,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-06T18:21:53.084135Z", - "iopub.status.busy": "2023-09-06T18:21:53.083629Z", - "iopub.status.idle": "2023-09-06T18:21:53.102014Z", - "shell.execute_reply": "2023-09-06T18:21:53.101307Z" + "iopub.execute_input": "2023-09-07T15:24:58.129559Z", + "iopub.status.busy": "2023-09-07T15:24:58.129188Z", + "iopub.status.idle": "2023-09-07T15:24:58.144689Z", + "shell.execute_reply": "2023-09-07T15:24:58.144093Z" } }, "outputs": [ @@ -546,7 +546,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Fidelity of Trotter-evolved state with exact state: 0.9999999336740071\n" + "Fidelity of Trotter-evolved state with exact state: 0.9999999336740057\n" ] } ], @@ -582,7 +582,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.4" + "version": "3.11.5" } }, "nbformat": 4, diff --git a/tutorials/04-lucj.html b/tutorials/04-lucj.html index 9e8bc64c1..9d2721298 100644 --- a/tutorials/04-lucj.html +++ b/tutorials/04-lucj.html @@ -125,8 +125,8 @@

The unitary cluster Jastrow (UCJ) ansatz 
-E(CCSD) = -0.9707730767165441  E_corr = -0.1329766941228354
-Energy at initialialization: -0.9696246123746104
+E(CCSD) = -0.9707730767164341  E_corr = -0.1329766941227253
+Energy at initialialization: -0.9696246123746332

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.)

@@ -165,15 +165,15 @@

The unitary cluster Jastrow (UCJ) ansatz