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<!doctype html>
<html>
<head>
<meta charset="utf-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0, user-scalable=no">
<title>PySCF Software Talk</title>
<link rel="stylesheet" href="dist/reset.css">
<link rel="stylesheet" href="dist/reveal.css">
<link rel="stylesheet" href="dist/theme/CCX.css" id="theme">
<link rel="stylesheet" href="https://pro.fontawesome.com/releases/v5.10.0/css/all.css"
integrity="sha384-AYmEC3Yw5cVb3ZcuHtOA93w35dYTsvhLPVnYs9eStHfGJvOvKxVfELGroGkvsg+p" crossorigin="anonymous" />
<!-- Theme used for syntax highlighted code -->
<link rel="stylesheet" href="plugin/highlight/monokai.css" id="highlight-theme">
<link rel="icon" href="figs/pyscf_thumbnail.png" style="background: white;">
</head>
<body>
<div class="reveal">
<div class="slides">
<!-- ********* -->
<!-- TITLE -->
<!-- ********* -->
<section>
<img src="figs/pyscf-logo.svg">
<p>Python Simulations of Chemistry Framework</p>
<div class="cols">
<div class="col">
<div style="height: 200px;" class='viewer_3Dmoljs' data-datatype='pdb'
data-backgroundcolor='0xf4f4f4' data-href='figs/molecules/fe_pdi.pdb'
data-style='stick;sphere:radius~0.5;' data-spin="axis:y">
</div>
</div>
<div class="col">
<div style="height: 200px;" class='viewer_3Dmoljs' data-datatype='xyz'
data-backgroundcolor='0xf4f4f4' data-href='figs/molecules/nv-.xyz'
data-style='stick;sphere:radius~0.5;' data-spin="axis:y">
</div>
</div>
</div>
</section>
<section data-external="slides/intro/thank_you.html" data-background-image="figs/CCQ_Full_Logo.png"
data-background-size="200px" data-background-position="bottom 100px right 100px"></section>
<!-- Table of Contents -->
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Outline</h1>
<ol>
<li>What is PySCF?</li>
<li class="fragment">Feature Highlights</li>
<li class="fragment">How does PySCF connect to other (CCQ) projects?</li>
<li class="fragment">Installation</li>
<li class="fragment">Open-source community and documentation</li>
</ol>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>What does PySCF do?</h1>
Mostly generic two-body Hamiltonians:
\[
\hat{\text{H}} =
\sum_{pq} h_{pq} \hat{a}_p^\dagger \hat{a}_q +
\sum_{pqrs} V_{pqrs} \hat{a}_p^\dagger \hat{a}_q \hat{a}_r^\dagger \hat{a}_s
\]
<p class="fragment">Special forms (e.g. sparsity of V) are rarely exploited.</p>
<p class="fragment">PySCF calculates \(h_{pq} \) and \( V_{pqrs} \) or users can provide them</p>
<p class="fragment">Several basis options: Gaussian-type orbitals (GTOs) for molecules and solids
<b>and</b> plane-wave
</p>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>What does PySCF do (pt. 2)?</h1>
<ul>
<li>Energies (ground and excited state)</li>
<li class="fragment">Forces and geometry optimization</li>
<li class="fragment">Response properties (e.g. dipole moments)</li>
<li class="fragment">Growing support for spectroscopic properties</li>
<li class="fragment">Relativstic effects and non-collinear spins</li>
<li class="fragment">Users can study systems <u>at many levels of theory</u></li>
</ul>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Design Philosophy</h1>
<div class="r-stack">
<span class="fragment fade-out" data-fragment-index="0">A sandbox, but a performant one</span>
<span class="fragment fade-in" data-fragment-index="0">Python user interface with a C
back-end</span>
</div>
<div class="fragment" data-fragment-index=0>
<pre style="font-size: 0.5em;"><code>-------------|----------------------------------------------------
Language | files blank comment code
-------------|----------------------------------------------------
Python | 742 33356 42117 170260
C | 65 2888 2825 41259
Lisp | 5 78 145 886
C/C++ Header | 18 176 250 640
CMake | 12 68 203 268
Fortran 90 | 2 60 56 159
Bourne Shell | 5 20 25 81
-------------|----------------------------------------------------
SUM: | 851 36652 45628 213574
-------------|----------------------------------------------------
</code></pre>
</div>
<span class="fragment" data-fragment-index="1">Since inception, our goal has been to treat molecules and
solids on equal
footing</span>
</section>
<section data-external="slides/simple_code_examples1.html" data-background-image="figs/CCQ_Full_Logo.png"
data-background-size="200px" data-background-position="bottom 100px right 100px">
</section>
<section data-external="slides/simple_code_examples2.html" data-background-image="figs/CCQ_Full_Logo.png"
data-background-size="200px" data-background-position="bottom 100px right 100px">
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Correlated Methods</h1>
<img width=65% src="figs/acene-crystal.png">
<p>We have <b>a lot</b> of correlated methods that work well in molecules <b>and</b> solids</p>
<p style="font-size: 0.75em;">Xiao Wang</p>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>And now... plane waves</h1>
<img src="figs/pw_pyscf.png">
<p style="font-size: 0.75em;">Hongzhou Ye and Verena Neufeld</p>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Custom Hamiltonians</h1>
<pre><code data-trim class="language-python" style="max-height:100% !important; width: 100%;">h1 = numpy.zeros((n,n))
for i in range(n-1):
h1[i,i+1] = h1[i+1,i] = -1.0
h1[n-1,0] = h1[0,n-1] = -1.0
eri = numpy.zeros((n,n,n,n))
for i in range(n):
eri[i,i,i,i] = 2.0
mf = scf.RHF(mol)
mf.get_hcore = lambda *args: h1
mf.get_ovlp = lambda *args: numpy.eye(n)
mf.kernel()
mymp = mp.MP2(mf)
mymp.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
mycas = mcscf.CASSCF(mf, 4, 4)
mycas.kernel()</code></pre>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>MPI4PySCF</h1>
<img src="figs/mpi4pyscf.png">
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Interfaces with PySCF</h1>
<div class="cols">
<div class="col">
<u>DMRG</u>
<br>
Block (Chan)
<br>
CheMPS2 (Wouters)
</div>
<div class="col">
<u>Selected CI</u>
<br>Arrow (Umrigar)
<br>Dice (Sharma)
</div>
</div>
<br>
<div class="cols">
<div class="col">
<u>QMC</u>
<br>AFQMC (Morales/Zhang)
<br>QMCPACK (LLNL)
<br>NECI (Alavi)
<br>Hande (Thom)
</div>
<div class="col">
<u>NN VMC</u>
<br>FermiNet (Deepmind)
<br>DeepQMC/PauliNet (Noe)
<br>NetKet (Carleo)
</div>
<div class="col">
<u>Quantum Computing</u>
<br>OpenFermion
<br>Qiskit (IBM)
<br>OpenQemist (1Qbit)
</div>
</div>
<br>
<div class="fragment">
<u>Somewhere in the future?</u>
<br>ITensor, TRIQS, your research code!
<!-- <br>LAMMPS? -->
</div>
</section>
<section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>How can I get PySCF?</h1>
<div class="r-stack">
<div class="fragment fade-out" data-fragment-index=0>
<p>Option 1: Using <code>pip</code></p>
<pre><code data-trim class="language-bash">
pip install pyscf
</code></pre>
</div>
<div class="fragment fade-in-then-out" data-fragment-index=0>
<p>Option 2: Using <code>pip</code> to installing the latest version</p>
<pre><code class="language-bash">pip install -e git+https://github.com/pyscf/pyscf.git</code></pre>
</div>
<div class="fragment fade-in" data-fragment-index=1>
<p>Option 3: Build PySCF from sources</p>
<div style="font-size: 0.75em;">
<p>Requirements:</p>
<ul>
<li>C and Fortran Compiler</li>
<li>BLAS</li>
<li>CMake</li>
<li>Python 3, NumPy, SciPy, h5py</li>
</ul>
</div>
<pre><code class="language-bash">git clone https://github.com/pyscf/pyscf.git
cd pyscf/pyscf/lib
cmake -B build
cmake --build build --parallel
</code></pre>
</div>
</div>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Documentation</h1>
<img src="figs/pyscf_docs.png">
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Documentation</h1>
<iframe width=1400px height=500px src="https://pyscf.org/user.html"></iframe>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Examples</h1>
<div class="cols">
<div class="col"><img width=100% src=" figs/gto_examples.png"></div>
<div class="col"><img width=100% src="figs/scf_examples.png"></div>
<div class="col"><img width=100% src="figs/cc_examples.png"></div>
<div class="col"><img width=100% src="figs/local_orbs_examples.png"></div>
<div class="col"><img width=100% src="figs/mcscf_examples.png"></div>
</div>
<p>Over 350 examples!!</p>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Open Source Community</h1>
<img src="figs/pyscf_github_stars.png">
<div class="cols">
<div class="col">
<img src="figs/pyscf_github_users.png">
</div>
<div class="col">
<img src="figs/pyscf_github_contrib.png">
</div>
</div>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Impact</h1>
<img width=75% src="figs/pyscf_wire_paper_ss.png">
<img width=75% src="figs/pyscf_jcp_paper_ss.png">
</section>
<!-- Conclusion -->
<section data-background-image="figs /CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<img width=50% src="figs/pyscf-logo.svg">
<div class="cols">
<div class="col">
<!-- <div style="height: 200px; width:60%;" class='viewer_3Dmoljs' data-datatype='cube'
data-backgroundcolor='0xf4f4f4' data-href='figs/molecules/caffeine.cube'
data-style='stick;sphere:radius~0.5;' data-spin="axis:y"
data-surface="opacity:0.9;iso:0.00001">
</div> -->
<div style="position:relative; text-align:center; color:white;">
<!-- https://www.vhv.rs/download/imTxRTm_iceberg-ocean-seawater-clip-art-iceberg-clipart-png/ -->
<img src="figs/iceberg.png">
<div style="position: absolute; top:10%;left:15%; color:black">HF</div>
<div style="position: absolute; top:17%;left:40%; color:black">MP2</div>
<div style="position: absolute; top:25%;left:20%; color:black">CCSD</div>
<div style="position: absolute; top:12%;left:70%; color:black">CASSCF</div>
<div style="position: absolute; top:30%;left:63%; color:black">DFT</div>
<div style="position: absolute; top:60%;left:75%; color:white">GW</div>
<div style="position: absolute; top:80%;left:5%; color:white">TDDFT</div>
<div style="position: absolute; top:60%;left:20%; color:white">EOM-CCSD</div>
<div style="position: absolute; top:45%;left:50%; color:white">MRPT</div>
<div style="position: absolute; top:80%;left:80%; color:white">ADC</div>
<div style="position: absolute; top:45%;left:15%; color:white">FCI</div>
<div style="position: absolute; top:45%;left:79%; color:white">X2C</div>
<div style="position: absolute; top:75%;left:35%; color:white">MUCH MORE!</div>
</div>
</div>
<div class="col">
<ul>
<li>Multiple levels of theory to calculate properties</li>
<li>If you see something you want and it's not in PySCF already, talk to me!</li>
<li>Check out the PySCF channel on the CCQ slack</li>
<li>Let us know if you want to get involved!</li>
<li>Hackathon for CCQ codes to accelerate interfaces?!?</li>
</ul>
</div>
</div>
</section>
<!-- -->
<!-- EXTRA SLIDES -->
<!-- -->
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<p style="font-size: 3em;">EXTRA SLIDES</p>
</section>
<section section data-background-image="figs/CCQ_Full_Logo.png" data-background-size="200px"
data-background-position="bottom 100px right 100px">
<h1>Capabilities in Detail</h1>
<img width=80% src="figs/pyscf_capabilities.png">
</section>
<p></p>
</div>
</div>
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