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update week3
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@mhjensen
mhjensen committed Feb 2, 2024
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs000.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs001.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs002.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs003.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs004.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs005.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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6 changes: 3 additions & 3 deletions doc/pub/week3/html/._week3-bs006.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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14 changes: 10 additions & 4 deletions doc/pub/week3/html/._week3-bs007.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs008.html#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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<!-- !split -->
<h2 id="code-example-for-the-interacting-case-with-importance-sampling" class="anchor">Code example for the interacting case with importance sampling </h2>

<p>We are now ready to implement importance sampling. This is done here for the two-electron case with the Coulomb interaction, as in the previous example. We have two variational parameters \( \alpha \) and \( \beta \). After the set up of files</p>
<b>Note: this is best seen using the Jupyter-notebook</b>.

<p>We are now ready to implement importance sampling. This is done here
for the two-electron case with the Coulomb interaction, as in the
previous example. We have two variational parameters \( \alpha \) and
\( \beta \). After the set up of files
</p>


<!-- code=python (!bc pycod) typeset with pygments style "default" -->
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17 changes: 6 additions & 11 deletions doc/pub/week3/html/._week3-bs008.html
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<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs007.html#code-example-for-the-interacting-case-with-importance-sampling" style="font-size: 80%;">Code example for the interacting case with importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="#importance-sampling-programming-elements" style="font-size: 80%;">Importance sampling, programming elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs009.html#importance-sampling-program-elements" style="font-size: 80%;">Importance sampling, program elements</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
<!-- navigation toc: --> <li><a href="._week3-bs021.html#importance-sampling" style="font-size: 80%;">Importance sampling</a></li>
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<p>&nbsp;</p><p>&nbsp;</p><p>&nbsp;</p> <!-- add vertical space -->
<a name="part0008"></a>
<!-- !split -->
<h2 id="importance-sampling-program-elements" class="anchor">Importance sampling, program elements </h2>
<div class="panel panel-default">
<div class="panel-body">
<!-- subsequent paragraphs come in larger fonts, so start with a paragraph -->
<p>The general derivative formula of the Jastrow factor is (the subscript \( C \) stands for Correlation)</p>
<h2 id="importance-sampling-programming-elements" class="anchor">Importance sampling, programming elements </h2>

<p>The general derivative formula of the Jastrow factor (or the ansatz for the correlated part of the wave function) is (the subscript \( C \) stands for Correlation)</p>
$$
\frac{1}{\Psi_C}\frac{\partial \Psi_C}{\partial x_k} =
\sum_{i=1}^{k-1}\frac{\partial g_{ik}}{\partial x_k}
Expand All @@ -295,9 +293,6 @@ <h2 id="importance-sampling-program-elements" class="anchor">Importance sampling
<p>the gradient needed for the quantum force and local energy is easy to compute.
The function \( f(r_{ij}) \) will depends on the system under study. In the equations below we will keep this general form.
</p>
</div>
</div>


<p>
<!-- navigation buttons at the bottom of the page -->
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