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< body >
< div id = "content" >
< h1 class = "title" > Perturbation< / h1 >
< div id = "table-of-contents" >
< h2 > Table of Contents< / h2 >
< div id = "text-table-of-contents" >
< ul >
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< li > < a href = "#orgb7db984" > 1. MP2< / a >
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< ul >
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< li > < a href = "#orgde4eab7" > 1.1. Type< / a > < / li >
< li > < a href = "#org7f0395b" > 1.2. Creation< / a > < / li >
< li > < a href = "#org608f955" > 1.3. Access< / a > < / li >
< li > < a href = "#orgae3f871" > 1.4. Printers< / a > < / li >
< li > < a href = "#orge5d4a5e" > 1.5. Tests< / a > < / li >
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< / ul >
< / li >
< / ul >
< / div >
< / div >
< div class = "org-src-container" >
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< pre class = "src src-ocaml" id = "orgefa02b2" > < span class = "org-string" > "Perturbation theory"< / span >
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< / pre >
< / div >
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< div id = "outline-container-orgb7db984" class = "outline-2" >
< h2 id = "orgb7db984" > < span class = "section-number-2" > 1< / span > MP2< / h2 >
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< h3 id = "orgde4eab7" > < span class = "section-number-3" > 1.1< / span > Type< / h3 >
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< / div >
< / div >
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< h3 id = "org7f0395b" > < span class = "section-number-3" > 1.2< / span > Creation< / h3 >
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< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > make< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > < span class = "org-tuareg-font-lock-label" > frozen_core< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > < span class = "org-tuareg-font-lock-module" > Mo.Frozen_core.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > < span class = "org-tuareg-font-lock-module" > Mo.Basis.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > t
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< td class = "org-left" > < code > make< / code > < / td >
< td class = "org-left" > Creates an MP2 data structure< / td >
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< pre class = "example" id = "org483a232" >
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let mp2 =
Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
;;
- : Mp2.t : < abstr>
< / pre >
< / div >
< / div >
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< h3 id = "org608f955" > < span class = "section-number-3" > 1.3< / span > Access< / h3 >
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< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > energy< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > float
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< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > frozen_core< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > < span class = "org-tuareg-font-lock-module" > Mo.Frozen_core.< / span > t
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< td class = "org-left" > < code > energy< / code > < / td >
< td class = "org-left" > Returns the MP2 energy< / td >
< / tr >
< tr >
< td class = "org-left" > < code > mo_basis< / code > < / td >
< td class = "org-left" > Returns the MO basis on which the MP2 energy was computed< / td >
< / tr >
< tr >
< td class = "org-left" > < code > frozen_core< / code > < / td >
< td class = "org-left" > Returns the frozen< sub > core< / sub > scheme used to compute the MP2 energy< / td >
< / tr >
< / tbody >
< / table >
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< h3 id = "orgae3f871" > < span class = "section-number-3" > 1.4< / span > Printers< / h3 >
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< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > pp< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > < span class = "org-tuareg-font-lock-module" > Format.< / span > formatter < span class = "org-tuareg-font-lock-operator" > -> < / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > unit
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< h3 id = "orge5d4a5e" > < span class = "section-number-3" > 1.5< / span > Tests< / h3 >
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< / div >
< / div >
< / div >
< div id = "postamble" class = "status" >
< p class = "author" > Author: Anthony Scemama< / p >
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< p class = "date" > Created: 2021-01-01 Fri 17:04< / p >
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< p class = "validation" > < a href = "https://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
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