-
Notifications
You must be signed in to change notification settings - Fork 0
/
index.html
489 lines (450 loc) · 36.5 KB
/
index.html
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
<!--
#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
# -->
<!DOCTYPE html>
<html lang="en" data-content_root="./">
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
<title>PSI4: Open-Source Quantum Chemistry</title>
<link rel="stylesheet" type="text/css" href="_static/pygments.css?v=fa44fd50" />
<link rel="stylesheet" type="text/css" href="_static/psi4.css?v=5cda37dd" />
<link rel="stylesheet" type="text/css" href="_static/graphviz.css?v=eafc0fe6" />
<link rel="stylesheet" type="text/css" href="_static/autodoc_pydantic.css?v=c7cf8c76" />
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&display=swap" type="text/css" />
<script src="_static/documentation_options.js?v=67d34a35"></script>
<script src="_static/doctools.js?v=888ff710"></script>
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
<script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
<script>window.MathJax = {"tex": {"inlineMath": [["$", "$"], ["\\(", "\\)"]], "processEscapes": true}, "options": {"ignoreHtmlClass": "tex2jax_ignore|mathjax_ignore|document", "processHtmlClass": "tex2jax_process|mathjax_process|math|output_area"}}</script>
<script defer="defer" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
<script src="_static/jquery.cookie.js"></script>
<script src="_static/cloud.base.js"></script>
<script src="_static/cloud.js"></script>
<link rel="icon" href="_static/favicon-psi4.ico"/>
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
<link rel="next" title="Introduction" href="introduction.html" />
<meta name="viewport" content="width=device-width, initial-scale=1">
</head><body>
<div class="relbar-top">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
accesskey="I">Index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="introduction.html" title="Introduction"
accesskey="N"><i class="fa fa-long-arrow-right fa-lg"></i></a> </li>
<li class="right" >
<a href="#" title="Table Of Contents"
accesskey="C"><i class="fa fa-book fa-lg"></i></a> </li>
<li><a href="http://psicode.org/"><i class="fa fa-home fa-lg"></i></a></li>
<li><a href="http://github.com/psi4/psi4"><i class="fa fa-github fa-lg"></i></a></li>
<li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
<li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
<li style="color: #1a4162"> · </li>
<li><a href="http://github.com/psi4/psi4/tree/e441187">1.8.2</a></li>
<li style="color: #1a4162"> · </li>
<li class="nav-item nav-item-0"><a href="#">
<span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
</a><i class="fa fa-angle-double-right" style="color: #a2a7b3; text-shadow: none;"></i></li>
<li class="nav-item nav-item-this"><a href=""><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span>: Open-Source Quantum Chemistry</a></li>
</ul>
</div>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<section id="psifour-open-source-quantum-chemistry">
<h1><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span>: Open-Source Quantum Chemistry<a class="headerlink" href="#psifour-open-source-quantum-chemistry" title="Link to this heading">¶</a></h1>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="introduction.html">Introduction</a><ul>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#overview">Overview</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#citing-psifour">Citing <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#supported-systems">Supported Systems</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#license">License</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#capabilities">Capabilities</a></li>
<li class="toctree-l2"><a class="reference internal" href="introduction.html#technical-support">Technical Support</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="external.html">Installation and Runtime Configuration</a><ul>
<li class="toctree-l2"><a class="reference internal" href="build_faq.html">FAQ</a></li>
<li class="toctree-l2"><a class="reference internal" href="build_obtaining.html">Obtaining <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="build_planning.html">Compiling and Installing from Source</a></li>
<li class="toctree-l2"><a class="reference internal" href="conda.html">Installing from Binary</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#scratch-files">Scratch Files</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#elementary-restart">Elementary Restart</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#saving-the-wavefunction">Saving the Wavefunction</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#psirc-file"><code class="file docutils literal notranslate"><span class="pre">~/.psi4rc</span></code> File</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#threading">Threading</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#pbs-job-file">PBS job file</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#command-line-options">Command Line Options</a></li>
<li class="toctree-l2"><a class="reference internal" href="external.html#environment-variables">Environment Variables</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="index_tutorials.html">A <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Tutorial</a><ul>
<li class="toctree-l2"><a class="reference internal" href="tutorial.html">Psithon Tutorial: Using <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> as an Executable</a></li>
<li class="toctree-l2"><a class="reference internal" href="psiapi.html">PsiAPI Tutorial: Using Psi4 as a Python Module</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psithoninput.html">Psithon: Structuring an Input File</a><ul>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#physical-constants">Physical Constants</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#memory-specification">Memory Specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#molecule-and-geometry-specification">Molecule and Geometry Specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#job-control-keywords">Job Control Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#basis-sets">Basis Sets</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#psi-variables">PSI Variables</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#return-values">Return Values</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#loops">Loops</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#tables-of-results">Tables of Results</a></li>
<li class="toctree-l2"><a class="reference internal" href="psithoninput.html#python-wrappers">Python Wrappers</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="methods.html">Theoretical Methods: SCF to FCI</a><ul>
<li class="toctree-l2"><a class="reference internal" href="capabilities.html">Capabilities and Alternate Implementations</a></li>
<li class="toctree-l2"><a class="reference internal" href="notes_c.html">Notes on Options</a></li>
<li class="toctree-l2"><a class="reference internal" href="notes_c.html#notes-on-psi-variables">Notes on PSI Variables</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf.html">HF: Hartree–Fock Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dft.html">DFT: Density Functional Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dftnl.html">DFT-NL</a></li>
<li class="toctree-l2"><a class="reference internal" href="dct.html">DCT: Density Cumulant Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dfmp2.html">DF-MP2: Density-Fitted 2nd-Order Møller–Plesset Perturbation Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="dlpnomp2.html">DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2</a></li>
<li class="toctree-l2"><a class="reference internal" href="cc.html">CC: Coupled Cluster Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="fnocc.html">FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4</a></li>
<li class="toctree-l2"><a class="reference internal" href="occ.html">OCC: Orbital-Optimized Coupled-Cluster and Møller–Plesset Perturbation Theories</a></li>
<li class="toctree-l2"><a class="reference internal" href="psimrcc.html">PSIMRCC Implementation of Mk-MRCC Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="detci.html">CI: Configuration Interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="mcscf.html">MCSCF: Multi-Configurational Self-Consistent-Field</a></li>
<li class="toctree-l2"><a class="reference internal" href="sapt.html">SAPT: Symmetry-Adapted Perturbation Theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="fisapt.html">F/I-SAPT: Functional Group and/or Intramolecular SAPT</a></li>
<li class="toctree-l2"><a class="reference internal" href="adc.html">ADC: Ab Initio Polarization Propagator</a></li>
<li class="toctree-l2"><a class="reference internal" href="relativistic.html">Scalar relativistic Hamiltonians</a></li>
<li class="toctree-l2"><a class="reference internal" href="optking.html">Geometry Optimization</a></li>
<li class="toctree-l2"><a class="reference internal" href="oeprop.html">Evaluation of One-Electron Properties — <code class="xref py py-func docutils literal notranslate"><span class="pre">oeprop()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo.html">Vibrational and Thermochemical Analysis</a></li>
<li class="toctree-l2"><a class="reference internal" href="tdscf.html">TDSCF: Time-dependent Hartree–Fock and density-functional theory</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="interfacing.html">Interfaces: Enhancing <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Capabilities</a><ul>
<li class="toctree-l2"><a class="reference internal" href="numpy.html">Interface to NumPy</a></li>
<li class="toctree-l2"><a class="reference internal" href="adcc.html">Interface to adcc by M. F. Herbst and M. Scheurer</a></li>
<li class="toctree-l2"><a class="reference internal" href="brianqc.html">Interface to the BrianQC GPU module by the BrianQC team</a></li>
<li class="toctree-l2"><a class="reference internal" href="cfour.html">Interface to CFOUR by J. Stanton & J. Gauss</a></li>
<li class="toctree-l2"><a class="reference internal" href="chemps2.html">Interface to CheMPS2 by S. Wouters</a></li>
<li class="toctree-l2"><a class="reference internal" href="cppe.html">Interface to CPPE by M. Scheurer</a></li>
<li class="toctree-l2"><a class="reference internal" href="ddx.html">Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst</a></li>
<li class="toctree-l2"><a class="reference internal" href="dftd3.html">Interface to DFTD3 by S. Grimme</a></li>
<li class="toctree-l2"><a class="reference internal" href="dkh.html">Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess</a></li>
<li class="toctree-l2"><a class="reference internal" href="ecpint.html">Interface to LibECPInt by R. Shaw</a></li>
<li class="toctree-l2"><a class="reference internal" href="libefp.html">Interface to LIBEFP by I. Kaliman</a></li>
<li class="toctree-l2"><a class="reference internal" href="erd.html">Interface to ERD by N. Flocke and V. Lotrich</a></li>
<li class="toctree-l2"><a class="reference internal" href="fchk.html">Interface to programs through FCHK files — <code class="xref py py-func docutils literal notranslate"><span class="pre">fchk()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_psi4fockci.html">Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA</a></li>
<li class="toctree-l2"><a class="reference internal" href="gau2grid.html">Interface to gau2grid by D. G. A. Smith</a></li>
<li class="toctree-l2"><a class="reference internal" href="gcp.html">Interface to gCP by S. Grimme</a></li>
<li class="toctree-l2"><a class="reference internal" href="gdma.html">Interface to GDMA Distributed Multipole Analysis by A. J. Stone — <code class="xref py py-func docutils literal notranslate"><span class="pre">gdma()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="libint.html">Interface to Libint by E. Valeev</a></li>
<li class="toctree-l2"><a class="reference internal" href="molden.html">Interface to Molden — <code class="xref py py-func docutils literal notranslate"><span class="pre">molden()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="mrcc.html">Interface to MRCC by M. Kállay</a></li>
<li class="toctree-l2"><a class="reference internal" href="pcmsolver.html">Interface to PCMSolver by R. Di Remigio</a></li>
<li class="toctree-l2"><a class="reference internal" href="simint.html">Interface to SIMINT by B. Pritchard</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_snsmp2.html">Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin_v2rdm_casscf.html">Plugin v2rdm_casscf by A. E. DePrince</a></li>
<li class="toctree-l2"><a class="reference internal" href="libxc.html">Interface to Libxc by M. A. L. Marques</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psithonfunc.html">Psithon Functions: Invoking a Calculation</a><ul>
<li class="toctree-l2"><a class="reference internal" href="notes_py.html">Notes on Options</a></li>
<li class="toctree-l2"><a class="reference internal" href="energy.html">Single-Point Energy — <code class="xref py py-func docutils literal notranslate"><span class="pre">energy()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="prop.html">Property</a></li>
<li class="toctree-l2"><a class="reference internal" href="nbody.html">Basis Set Superposition Corrections</a></li>
<li class="toctree-l2"><a class="reference internal" href="opt.html">Geometry Optimization — <code class="xref py py-func docutils literal notranslate"><span class="pre">optimize()</span></code> and <code class="xref py py-func docutils literal notranslate"><span class="pre">gradient()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="freq.html">Harmonic Vibrational Analysis and Visualization of Normal Modes — <code class="xref py py-func docutils literal notranslate"><span class="pre">frequency()</span></code> and <code class="xref py py-func docutils literal notranslate"><span class="pre">hessian()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="db.html">Database — <code class="xref py py-func docutils literal notranslate"><span class="pre">database()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="cbs.html">Complete Basis Set</a></li>
<li class="toctree-l2"><a class="reference internal" href="diatomic.html">Spectroscopic Constants for Diatomics</a></li>
<li class="toctree-l2"><a class="reference internal" href="intercalls.html">Function Intercalls</a></li>
<li class="toctree-l2"><a class="reference internal" href="sowreap.html">Embarrassing Parallelism</a></li>
<li class="toctree-l2"><a class="reference internal" href="cubeprop.html">Generation of Cube Files — <code class="xref py py-func docutils literal notranslate"><span class="pre">cubeprop()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="cubeprop.html#orbital-visualization-with-vmd">Orbital Visualization with VMD</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="customizing.html">Customization: Adding Simple Extensions</a><ul>
<li class="toctree-l2"><a class="reference internal" href="quickaddalias.html">Defining a Method Alias</a></li>
<li class="toctree-l2"><a class="reference internal" href="quickadddatabase.html">Creating a Database</a></li>
</ul>
</li>
</ul>
</div>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="appendices.html">Appendices</a><ul>
<li class="toctree-l2"><a class="reference internal" href="appendices.html#keywords">Keywords</a><ul>
<li class="toctree-l3"><a class="reference internal" href="autodoc_glossary_options_c.html">Keywords by Alpha</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_options_c_bymodule.html">Keywords by Module</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="appendices.html#basis-sets">Basis Sets</a><ul>
<li class="toctree-l3"><a class="reference internal" href="basissets_tables.html">Basis Sets by Family</a></li>
<li class="toctree-l3"><a class="reference internal" href="basissets_byelement.html">Basis Sets by Element</a></li>
<li class="toctree-l3"><a class="reference internal" href="basissets_byfamily.html">Auxiliary Basis Sets</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="appendices.html#qcvariables-aka-psi-variables">QCVariables (aka PSI Variables)</a><ul>
<li class="toctree-l3"><a class="reference internal" href="glossary_psivariables.html">PSI Variables by Alpha</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_psivariables_bymodule.html">PSI Variables by Module</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="appendices.html#miscellaneous">Miscellaneous</a><ul>
<li class="toctree-l3"><a class="reference internal" href="testsuite.html">Test Suite and Sample Inputs</a></li>
<li class="toctree-l3"><a class="reference internal" href="dft_byfunctional.html">DFT Functionals</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_psifiles.html">PSIOH Intermediate Files</a></li>
<li class="toctree-l3"><a class="reference internal" href="autodoc_physconst.html">Physical Constants</a></li>
<li class="toctree-l3"><a class="reference internal" href="bibliography.html">Bibliography</a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</section>
<section id="programmers-manual">
<h1>Programmers’ Manual<a class="headerlink" href="#programmers-manual" title="Link to this heading">¶</a></h1>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="prog_intro.html">Introduction to Programming in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_welcome.html">Welcome to New Programmers</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_conduct.html">Community Code of Conduct</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_setup.html">Setting Up Your Development Environment</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_tour.html">General layout of the core: where new C++ code should live</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_help.html">Where to Get Help</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_newcode.html">Adding New Code to <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_ways_to_add.html">Ways to Add Code: Psi4NumPy, Plugins, Full Integration</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugins.html">Creating New Plugins</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_full_integration.html">Integrating New Features into <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
<li class="toctree-l2"><a class="reference internal" href="proc_py.html">Adding Methods to Driver</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_style_py.html">Python Style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_style_c.html">C++ Style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_faq.html">FAQ</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_corelibs.html">Programming with the Core Libraries</a><ul>
<li class="toctree-l2"><a class="reference internal" href="optionshandling.html">LibOptions: globals, locals, has_changed and all that</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_blas.html">Linear Algebra in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_integrals.html">Integrals in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#introduction">Introduction</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#the-older-style">The older style</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#the-new-syntax">The new syntax</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_integrals.html#one-electron-integrals-in-psifour">One Electron Integrals in <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="add_tests.html">Test Suite</a><ul>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#ctest-and-pytest-psithon-and-psiapi">CTest and pytest, PSIthon and PsiAPI</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#test-contents">Test Contents</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#adding-psithon-test-cases">Adding PSIthon Test Cases</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#adding-psiapi-test-cases">Adding PsiAPI Test Cases</a></li>
<li class="toctree-l2"><a class="reference internal" href="add_tests.html#comparison-functions">Comparison Functions</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="prog_debug_profile.html">Debugging and Profiling</a><ul>
<li class="toctree-l2"><a class="reference internal" href="prog_debug_profile.html#debugging">Debugging</a></li>
<li class="toctree-l2"><a class="reference internal" href="prog_debug_profile.html#profiling">Profiling</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="documentation.html">Updating the <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> Users’ and Programmers’ Manual</a><ul>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#installing-sphinx">Installing Sphinx</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#documentation-structure">Documentation Structure</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#restructuredtext">reStructuredText</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#math-in-the-codebase">Math in the Codebase</a></li>
<li class="toctree-l2"><a class="reference internal" href="documentation.html#the-map-of-the-sphinx">The Map of the Sphinx</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="code_style.html">Code style conventions</a><ul>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-impose-code-style-through-your-editor">How to impose code style through your editor</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-impose-code-style-through-git-hooks">How to impose code style through Git hooks</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-to-run-code-style-tools-clang-format-and-yapf-manually">How to run code-style tools <cite>clang-format</cite> and <cite>yapf</cite> manually</a></li>
<li class="toctree-l2"><a class="reference internal" href="code_style.html#how-and-when-to-not-apply-code-styling-to-your-contributions">How and when to <em>not</em> apply code styling to your contributions</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psipep.html">PsiPEP: Plans and Practices to Organize <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a><ul>
<li class="toctree-l2"><a class="reference internal" href="pep0001.html">PEP1: Proposing PsiPEP for <span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span></a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="manage_index.html">Managing: Git, Conda, CMake and all that</a><ul>
<li class="toctree-l2"><a class="reference internal" href="manage_addon.html">Adding Add-Ons</a></li>
<li class="toctree-l2"><a class="reference internal" href="manage_git.html">Git, Versioning</a></li>
<li class="toctree-l2"><a class="reference internal" href="manage_release.html">Release Procedures</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="psi4api.html"><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span> API: Linking C++ and Python</a><ul>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.core">psi4.core Module</a></li>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.driver">psi4.driver Package</a></li>
<li class="toctree-l2"><a class="reference internal" href="psi4api.html#module-psi4.driver.p4util">psi4.driver.p4util Package</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="external_apis.html">External API Objects</a><ul>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.qcdb.Molecule"><code class="docutils literal notranslate"><span class="pre">Molecule</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.ipi_broker.IPIBroker"><code class="docutils literal notranslate"><span class="pre">IPIBroker</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.wrapper_autofrag.auto_fragments"><code class="docutils literal notranslate"><span class="pre">auto_fragments()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.inputparser.process_input"><code class="docutils literal notranslate"><span class="pre">process_input()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.frac.ip_fitting"><code class="docutils literal notranslate"><span class="pre">ip_fitting()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.frac.frac_traverse"><code class="docutils literal notranslate"><span class="pre">frac_traverse()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.frac.frac_nuke"><code class="docutils literal notranslate"><span class="pre">frac_nuke()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.set_output_file"><code class="docutils literal notranslate"><span class="pre">set_output_file()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.task_base.BaseComputer"><code class="docutils literal notranslate"><span class="pre">BaseComputer</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.task_planner.TaskComputers"><code class="docutils literal notranslate"><span class="pre">TaskComputers</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.driver_nbody.SubTaskComputers"><code class="docutils literal notranslate"><span class="pre">SubTaskComputers</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.task_planner.expand_cbs_methods"><code class="docutils literal notranslate"><span class="pre">expand_cbs_methods()</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="external_apis.html#psi4.driver.task_planner.task_planner"><code class="docutils literal notranslate"><span class="pre">task_planner()</span></code></a></li>
</ul>
</li>
</ul>
</div>
<ul class="simple">
<li><p>Indices</p></li>
</ul>
<blockquote>
<div><ul class="simple">
<li><p><a class="reference internal" href="genindex.html"><span class="std std-ref">Index</span></a></p></li>
<li><p><a class="reference internal" href="py-modindex.html"><span class="std std-ref">Module Index</span></a></p></li>
<li><p><a class="reference internal" href="search.html"><span class="std std-ref">Search Page</span></a></p></li>
</ul>
</div></blockquote>
</section>
<div class="clearer"></div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<p class="logo"><a href="#">
<img class="logo" src="_static/psi4square.png" alt="Logo"/>
</a></p>
<div id="searchbox" style="display: none" role="search">
<div class="searchformwrapper">
<form class="search" action="search.html" method="get">
<div><input type="text" name="q" placeholder="" style="font-family:FontAwesome, Ariel"
aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/></div>
</form>
</div>
</div>
<script>document.getElementById('searchbox').style.display = "block"</script><!--
#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
# -->
<!-- yes, empty -->
</div>
</div>
<div class="sidebar-toggle-group no-js">
<button class="sidebar-toggle" id="sidebar-hide" title="Hide the sidebar menu">
«
<span class="show-for-small">hide menu</span>
</button>
<button class="sidebar-toggle" id="sidebar-show" title="Show the sidebar menu">
<span class="show-for-small">menu</span>
<span class="hide-for-small">sidebar</span>
»
</button>
</div>
<div class="clearer"></div>
</div>
<div class="relbar-bottom">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
>Index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="introduction.html" title="Introduction"
><i class="fa fa-long-arrow-right fa-lg"></i></a> </li>
<li class="right" >
<a href="#" title="Table Of Contents"
><i class="fa fa-book fa-lg"></i></a> </li>
<li><a href="http://psicode.org/"><i class="fa fa-home fa-lg"></i></a></li>
<li><a href="http://github.com/psi4/psi4"><i class="fa fa-github fa-lg"></i></a></li>
<li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
<li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
<li style="color: #1a4162"> · </li>
<li><a href="http://github.com/psi4/psi4/tree/e441187">1.8.2</a></li>
<li style="color: #1a4162"> · </li>
<li class="nav-item nav-item-0"><a href="#">
<span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
</a><i class="fa fa-angle-double-right" style="color: #a2a7b3; text-shadow: none;"></i></li>
<li class="nav-item nav-item-this"><a href=""><span style="font-family: Optima, sans-serif; text-transform: none;">P<span style="font-size: 82%;">SI</span>4</span>: Open-Source Quantum Chemistry</a></li>
</ul>
</div>
</div>
<div class="footer" role="contentinfo">
© Copyright 2007-2023, The Psi4 Project.
Last updated on Wednesday, 04 October 2023 01:57AM.
Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
</div>
<!-- cloud_sptheme 1.4 -->
</body>
</html>