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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 = "#org3ed7199" > 1. Summary< / a > < / li >
< li > < a href = "#org4a88c80" > 2. Frozen core< / a >
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< ul >
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< li > < a href = "#org53ea511" > 2.1. Type< / a > < / li >
< li > < a href = "#orge7e405c" > 2.2. Creation< / a > < / li >
< li > < a href = "#orge328830" > 2.3. Access< / a > < / li >
< li > < a href = "#org9503ce1" > 2.4. Printers< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#org4efd51b" > 3. Orbital localization< / a >
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< ul >
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< li > < a href = "#org829d9c2" > 3.1. Type< / a > < / li >
< li > < a href = "#orge798f90" > 3.2. Edmiston-Rudenberg< / a > < / li >
< li > < a href = "#org642d476" > 3.3. Boys< / a > < / li >
< li > < a href = "#orgaea957c" > 3.4. Access< / a > < / li >
< li > < a href = "#orgf753e47" > 3.5. Printers< / a > < / li >
< li > < a href = "#org116a61d" > 3.6. Tests< / a > < / li >
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< h2 id = "org3ed7199" > < span class = "section-number-2" > 1< / span > Summary< / h2 >
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< h2 id = "org4a88c80" > < 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 >
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< div id = "outline-container-org53ea511" class = "outline-3" >
< h3 id = "org53ea511" > < span class = "section-number-3" > 2.1< / span > Type< / h3 >
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< pre class = "src src-ocaml" id = "org1321f70" > < 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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< 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 = "orge99fb08" >
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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 = "org62fb133" >
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Frozen_core.num_elec f ;;
- : int = 4
Frozen_core.num_mos f ;;
- : int = 2
< / pre >
< / div >
< / div >
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< h2 id = "org4efd51b" > < 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-orge798f90" class = "outline-3" >
< h3 id = "orge798f90" > < span class = "section-number-3" > 3.2< / span > Edmiston-Rudenberg< / h3 >
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< / div >
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< div id = "outline-container-org642d476" class = "outline-3" >
< h3 id = "org642d476" > < span class = "section-number-3" > 3.3< / span > Boys< / h3 >
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< / div >
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< div id = "outline-container-orgaea957c" class = "outline-3" >
< h3 id = "orgaea957c" > < 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-orgf753e47" class = "outline-3" >
< h3 id = "orgf753e47" > < 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-org116a61d" class = "outline-3" >
< h3 id = "org116a61d" > < 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: 2023-06-26 Mon 15:36< / p >
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< p class = "validation" > < a href = "https://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
< / div >
< / body >
< / html >
