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< h1 class = "title" > Molecular orbitals< / 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 = "#org0347fac" > 1. Summmary< / a > < / li >
< li > < a href = "#org3e52ccb" > 2. Frozen core< / a >
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< ul >
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< li > < a href = "#org314a379" > 2.1. Type< / a > < / li >
< li > < a href = "#org3f41ebf" > 2.2. Creation< / a > < / li >
< li > < a href = "#org30d9e55" > 2.3. Access< / a > < / li >
< li > < a href = "#orgbfbb067" > 2.4. Printers< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#org71f8a17" > 3. Orbital localization< / a >
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< ul >
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< li > < a href = "#orgd6cd073" > 3.1. Type< / a > < / li >
< li > < a href = "#org5abbc4c" > 3.2. Edmiston-Rudenberg< / a > < / li >
< li > < a href = "#org1360ab2" > 3.3. Boys< / a > < / li >
< li > < a href = "#org44850fb" > 3.4. Access< / a > < / li >
< li > < a href = "#orgb1a2fc0" > 3.5. Printers< / a > < / li >
< li > < a href = "#orgc751f7e" > 3.6. Tests< / a > < / li >
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< h2 id = "org0347fac" > < span class = "section-number-2" > 1< / span > Summmary< / h2 >
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< / div >
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< div id = "outline-container-org3e52ccb" class = "outline-2" >
< h2 id = "org3e52ccb" > < span class = "section-number-2" > 2< / span > Frozen core< / h2 >
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< div class = "outline-text-2" id = "text-2" >
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< p >
Defines how the core electrons are frozen, for each atom.
< / p >
< / div >
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< div id = "outline-container-org314a379" class = "outline-3" >
< h3 id = "org314a379" > < span class = "section-number-3" > 2.1< / span > Type< / h3 >
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< pre class = "src src-ocaml" id = "org46bfdf8" > < span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > kind< / span > < span class = "org-tuareg-font-lock-operator" > =< / span >
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< span class = "org-tuareg-font-lock-operator" > |< / span > < span class = "org-tuareg-font-lock-constructor" > All_electron< / span >
< span class = "org-tuareg-font-lock-operator" > |< / span > < span class = "org-tuareg-font-lock-constructor" > Small< / span >
< span class = "org-tuareg-font-lock-operator" > |< / span > Large
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< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > t< / span >
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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 > kind < span class = "org-tuareg-font-lock-operator" > -> < / span > < span class = "org-tuareg-font-lock-module" > Particles.Nuclei.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > t
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > of_int_list< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > int list < span class = "org-tuareg-font-lock-operator" > -> < / span > t
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > of_int_array< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > int array < span class = "org-tuareg-font-lock-operator" > -> < / span > t
< / pre >
< / div >
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< tr >
< td class = "org-left" > < code > make< / code > < / td >
< td class = "org-left" > Creates a < code > Frozen_core.t< / code > with the same kind for all atoms< / td >
< / tr >
< tr >
< td class = "org-left" > < code > of_int_array< / code > < / td >
< td class = "org-left" > Creates a < code > Frozen_core.t< / code > giving the number of frozen electrons per atom< / td >
< / tr >
< tr >
< td class = "org-left" > < code > of_int_list< / code > < / td >
< td class = "org-left" > Creates a < code > Frozen_core.t< / code > giving the number of frozen electrons per atom< / td >
< / tr >
< / tbody >
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< pre class = "example" id = "org41e22ed" >
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let f = Frozen_core.(make Small nuclei) ;;
val f : Frozen_core.t = [|0; 2; 2; 0|]
let f = Frozen_core.(of_int_list [0; 2; 2; 0])
val f : Frozen_core.t = [|0; 2; 2; 0|]
< / pre >
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< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > num_elec< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > int
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > num_mos< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > int
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< td class = "org-left" > < code > num_elec< / code > < / td >
< td class = "org-left" > Number of frozen electrons< / td >
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< td class = "org-left" > < code > num_mos< / code > < / td >
< td class = "org-left" > Number of frozen molecular orbitals< / td >
< / tr >
< / tbody >
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< pre class = "example" id = "org64fff1a" >
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Frozen_core.num_elec f ;;
- : int = 4
Frozen_core.num_mos f ;;
- : int = 2
< / pre >
< / div >
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< h2 id = "org71f8a17" > < span class = "section-number-2" > 3< / span > Orbital localization< / h2 >
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< div class = "outline-text-2" id = "text-3" >
< p >
Molecular orbital localization function.
< / p >
< p >
Boys:
< / p >
< p >
Edmiston-Rudenberg:
< / p >
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< span class = "org-tuareg-font-lock-operator" > |< / span > < span class = "org-tuareg-font-lock-constructor" > Boys< / span >
< span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > mo< / span > < span class = "org-tuareg-font-lock-operator" > =< / span > < span class = "org-tuareg-font-lock-module" > Mo_dim.< / span > t
< span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > ao< / span > < span class = "org-tuareg-font-lock-operator" > =< / span > < span class = "org-tuareg-font-lock-module" > Ao.Ao_dim.< / span > t
< span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > loc< / span >
< / pre >
< / div >
< div class = "org-src-container" >
< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > localization_data< / span >
< span class = "org-tuareg-font-lock-governing" > type< / span > < span class = "org-type" > t< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org5abbc4c" class = "outline-3" >
< h3 id = "org5abbc4c" > < span class = "section-number-3" > 3.2< / span > Edmiston-Rudenberg< / h3 >
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< / div >
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< div id = "outline-container-org1360ab2" class = "outline-3" >
< h3 id = "org1360ab2" > < span class = "section-number-3" > 3.3< / span > Boys< / h3 >
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< / div >
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< div id = "outline-container-org44850fb" class = "outline-3" >
< h3 id = "org44850fb" > < span class = "section-number-3" > 3.4< / span > Access< / h3 >
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< div class = "outline-text-3" id = "text-3-4" >
< div class = "org-src-container" >
< pre class = "src src-ocaml" > < span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > kind< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > localization_kind
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > simulation< / 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" > Simulation.< / span > t
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > selected_mos< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span > int list
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > kappa< / span > < span class = "org-tuareg-font-lock-operator" > :< / span >
< span class = "org-tuareg-font-lock-label" > kind< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > localization_kind < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-module" > Basis.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-operator" > (< / span > ao< span class = "org-tuareg-font-lock-operator" > ,< / span > loc< span class = "org-tuareg-font-lock-operator" > )< / span > < span class = "org-tuareg-font-lock-module" > Matrix.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-operator" > (< / span > loc< span class = "org-tuareg-font-lock-operator" > ,< / span > loc< span class = "org-tuareg-font-lock-operator" > )< / span > < span class = "org-tuareg-font-lock-module" > Matrix.< / span > t < span class = "org-tuareg-font-lock-operator" > *< / span > float
< 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" > kind< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > localization_kind < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-label" > ?max_iter< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > int < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-label" > ?convergence< / span > < span class = "org-tuareg-font-lock-operator" > :< / span > float < span class = "org-tuareg-font-lock-operator" > -> < / span >
< span class = "org-tuareg-font-lock-module" > Basis.< / span > t < span class = "org-tuareg-font-lock-operator" > -> < / span >
int list < span class = "org-tuareg-font-lock-operator" > -> < / span >
t
< span class = "org-tuareg-font-lock-governing" > val< / span > < span class = "org-function-name" > to_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" > Basis.< / span > t
< / pre >
< / div >
< table border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > < code > kappa< / code > < / td >
< td class = "org-left" > Returns the \(\kappa\) antisymmetric matrix used for the rotation matrix and the value of the localization function< / td >
< / tr >
< tr >
< td class = "org-left" > < code > make< / code > < / td >
< td class = "org-left" > Performs the orbital localization< / td >
< / tr >
< / tbody >
< / table >
< / div >
< / div >
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< div id = "outline-container-orgb1a2fc0" class = "outline-3" >
< h3 id = "orgb1a2fc0" > < span class = "section-number-3" > 3.5< / span > Printers< / h3 >
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< div class = "outline-text-3" id = "text-3-5" >
< div class = "org-src-container" >
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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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< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgc751f7e" class = "outline-3" >
< h3 id = "orgc751f7e" > < span class = "section-number-3" > 3.6< / span > Tests< / h3 >
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< / div >
< / div >
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< / div >
< div id = "postamble" class = "status" >
< p class = "author" > Author: Anthony Scemama< / p >
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< p class = "date" > Created: 2021-02-03 Wed 09:30< / p >
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< p class = "validation" > < a href = "https://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
< / div >
< / body >
< / html >
