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4040 < title > psi4.driver.aliases</ title >
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@@ -92,7 +92,7 @@ <h3>Navigation</h3>
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9898 < span style ="font-family: Optima, sans-serif; "> P< span style ="font-size: 82%; "> SI</ span > 4</ span >
@@ -153,7 +153,7 @@ <h1>Source code for psi4.driver.aliases</h1><div class="highlight"><pre>
153153 < span class ="s2 "> "sherrill_gold_standard"</ span > < span class ="p "> ,</ span >
154154< span class ="p "> ]</ span >
155155
156- < span class ="kn "> from</ span > < span class ="nn "> typing</ span > < span class ="kn "> import</ span > < span class ="n "> Any</ span > < span class ="p "> ,</ span > < span class ="n "> Dict</ span > < span class ="p "> ,</ span > < span class ="n "> List</ span >
156+ < span class ="kn "> from</ span > < span class =" w " > </ span > < span class ="nn "> typing</ span > < span class =" w " > </ span > < span class ="kn "> import</ span > < span class ="n "> Any</ span > < span class ="p "> ,</ span > < span class ="n "> Dict</ span > < span class ="p "> ,</ span > < span class ="n "> List</ span >
157157
158158< span class ="n "> CBSMetadata</ span > < span class ="o "> =</ span > < span class ="n "> List</ span > < span class ="p "> [</ span > < span class ="n "> Dict</ span > < span class ="p "> [</ span > < span class ="nb "> str</ span > < span class ="p "> ,</ span > < span class ="n "> Any</ span > < span class ="p "> ]]</ span >
159159
@@ -162,7 +162,7 @@ <h1>Source code for psi4.driver.aliases</h1><div class="highlight"><pre>
162162< span class ="c1 "> # of this file.</ span >
163163
164164
165- < span class ="k "> def</ span > < span class ="nf "> fake_file11</ span > < span class ="p "> (</ span > < span class ="n "> wfn</ span > < span class ="p "> :</ span > < span class ="s2 "> "psi4.core.Wavefunction"</ span > < span class ="p "> ,</ span > < span class ="n "> filename</ span > < span class ="p "> :</ span > < span class ="nb "> str</ span > < span class ="o "> =</ span > < span class ="s1 "> 'fake_file11.dat'</ span > < span class ="p "> ,</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> ):</ span >
165+ < span class ="k "> def</ span > < span class =" w " > </ span > < span class ="nf "> fake_file11</ span > < span class ="p "> (</ span > < span class ="n "> wfn</ span > < span class ="p "> :</ span > < span class ="s2 "> "psi4.core.Wavefunction"</ span > < span class ="p "> ,</ span > < span class ="n "> filename</ span > < span class ="p "> :</ span > < span class ="nb "> str</ span > < span class ="o "> =</ span > < span class ="s1 "> 'fake_file11.dat'</ span > < span class ="p "> ,</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> ):</ span >
166166< span class ="w "> </ span > < span class ="sa "> r</ span > < span class ="sd "> """Function to print a file *filename* of the old file11 format</ span >
167167< span class ="sd "> from molecule and gradient information in *wfn*.</ span >
168168
@@ -200,7 +200,7 @@ <h1>Source code for psi4.driver.aliases</h1><div class="highlight"><pre>
200200
201201< div class ="viewcode-block " id ="sherrill_gold_standard ">
202202< a class ="viewcode-back " href ="../../../cbs.html#psi4.driver.aliases.sherrill_gold_standard "> [docs]</ a >
203- < span class ="k "> def</ span > < span class ="nf "> sherrill_gold_standard</ span > < span class ="p "> (</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> )</ span > < span class ="o "> -></ span > < span class ="n "> CBSMetadata</ span > < span class ="p "> :</ span >
203+ < span class ="k "> def</ span > < span class =" w " > </ span > < span class ="nf "> sherrill_gold_standard</ span > < span class ="p "> (</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> )</ span > < span class ="o "> -></ span > < span class ="n "> CBSMetadata</ span > < span class ="p "> :</ span >
204204< span class ="w "> </ span > < span class ="sa "> r</ span > < span class ="sd "> """Function to call the quantum chemical method known as 'Gold Standard'</ span >
205205< span class ="sd "> in the Sherrill group. Uses the composite wrapper to evaluate</ span >
206206< span class ="sd "> the following expression. Two-point extrapolation of the correlation energy</ span >
@@ -246,7 +246,7 @@ <h1>Source code for psi4.driver.aliases</h1><div class="highlight"><pre>
246246
247247< div class ="viewcode-block " id ="allen_focal_point ">
248248< a class ="viewcode-back " href ="../../../cbs.html#psi4.driver.aliases.allen_focal_point "> [docs]</ a >
249- < span class ="k "> def</ span > < span class ="nf "> allen_focal_point</ span > < span class ="p "> (</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> )</ span > < span class ="o "> -></ span > < span class ="n "> CBSMetadata</ span > < span class ="p "> :</ span >
249+ < span class ="k "> def</ span > < span class =" w " > </ span > < span class ="nf "> allen_focal_point</ span > < span class ="p "> (</ span > < span class ="o "> **</ span > < span class ="n "> kwargs</ span > < span class ="p "> )</ span > < span class ="o "> -></ span > < span class ="n "> CBSMetadata</ span > < span class ="p "> :</ span >
250250< span class ="w "> </ span > < span class ="sa "> r</ span > < span class ="sd "> """Function to call Wes Allen-style Focal</ span >
251251< span class ="sd "> Point Analysis. JCP 127 014306, https://doi.org/10.1063/1.2747241 .</ span >
252252< span class ="sd "> Uses the composite wrapper to evaluate the following</ span >
@@ -265,7 +265,7 @@ <h1>Source code for psi4.driver.aliases</h1><div class="highlight"><pre>
265265< span class ="sd "> >>> energy('allen_focal_point', scf_basis='cc-pV[TQ5]Z')</ span >
266266
267267< span class ="sd "> """</ span >
268- < span class ="kn "> import</ span > < span class ="nn "> psi4</ span >
268+ < span class ="kn "> import</ span > < span class =" w " > </ span > < span class ="nn "> psi4</ span >
269269 < span class ="k "> if</ span > < span class ="ow "> not</ span > < span class ="n "> psi4</ span > < span class ="o "> .</ span > < span class ="n "> addons</ span > < span class ="p "> (</ span > < span class ="s2 "> "mrcc"</ span > < span class ="p "> ):</ span >
270270 < span class ="k "> raise</ span > < span class ="ne "> ImportError</ span > < span class ="p "> (</ span > < span class ="s2 "> "Install MRCC (executable 'dmrcc') to use the allen_focal_point function."</ span > < span class ="p "> )</ span >
271271
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