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< body >
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< div id = "org-div-home-and-up" >
< a accesskey = "h" href = "" > UP < / a >
|
< a accesskey = "H" href = "index.html" > HOME < / a >
< / div > < div id = "content" >
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< 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 = "#org41252b3" > 1. Summary< / a > < / li >
< li > < a href = "#org049edc4" > 2. MP2< / a >
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< ul >
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< li > < a href = "#org6bd6777" > 2.1. Type< / a > < / li >
< li > < a href = "#orgb6b558e" > 2.2. Creation< / a > < / li >
< li > < a href = "#orge04ea69" > 2.3. Access< / a > < / li >
< li > < a href = "#org5c77b17" > 2.4. Printers< / a > < / li >
< li > < a href = "#org676d466" > 2.5. Tests< / a > < / li >
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< / ul >
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< / ul >
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< / div >
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< h2 id = "org41252b3" > < span class = "section-number-2" > 1< / span > Summary< / h2 >
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< / div >
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< h2 id = "org049edc4" > < span class = "section-number-2" > 2< / span > MP2< / h2 >
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< h3 id = "org6bd6777" > < span class = "section-number-3" > 2.1< / span > Type< / h3 >
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< / pre >
< / div >
< / div >
< / div >
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< h3 id = "orgb6b558e" > < span class = "section-number-3" > 2.2< / 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 >
< / tr >
< / tbody >
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< pre class = "example" id = "org758ab2e" >
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let mp2 =
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Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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;;
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val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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< / pre >
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< / div >
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< h3 id = "orge04ea69" > < span class = "section-number-3" > 2.3< / span > Access< / h3 >
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< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > mo_basis< / 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.Basis.< / span > t
< 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
< / pre >
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< td class = "org-left" > < code > energy< / code > < / td >
< td class = "org-left" > Returns the MP2 energy< / td >
< / tr >
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< 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 >
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< h3 id = "org5c77b17" > < span class = "section-number-3" > 2.4< / 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 = "org676d466" > < span class = "section-number-3" > 2.5< / 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: 2021-10-19 Tue 16:20< / p >
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< p class = "validation" > < a href = "https://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
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