mirror of https://gitlab.com/scemama/QCaml.git
118 lines
3.2 KiB
OCaml
118 lines
3.2 KiB
OCaml
type t =
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{
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size : int;
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contracted_shells : ContractedShell.t array ;
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atomic_shells : AtomicShell.t array lazy_t;
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general_basis : GeneralBasis.t ;
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range_separation : float option ;
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f12 : F12factor.t option ;
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}
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module As = AtomicShell
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module Cs = ContractedShell
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module Gb = GeneralBasis
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module Ps = PrimitiveShell
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let general_basis t = t.general_basis
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(** Returns an array of the basis set per atom *)
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let of_nuclei_and_general_basis ?f12 ?range_separation nucl bas =
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let index_ = ref 0 in
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let contracted_shells =
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Array.map (fun (e, center) ->
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List.assoc e bas
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|> Array.map (fun (ang_mom, shell) ->
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let lc =
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Array.map (fun Gb.{exponent ; coefficient} ->
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coefficient, Ps.make ang_mom center exponent) shell
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in
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let result = Cs.make ~index:!index_ lc in
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index_ := !index_ + Cs.size_of_shell result;
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result
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)
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) nucl
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|> Array.to_list
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|> Array.concat
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in
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let atomic_shells = lazy(
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let uniq_center_angmom =
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Array.map (fun x -> Cs.center x, Cs.ang_mom x) contracted_shells
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|> Array.to_list
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|> List.sort_uniq compare
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in
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let csl =
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Array.to_list contracted_shells
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in
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List.map (fun (center, ang_mom) ->
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let a =
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List.filter (fun x -> Cs.center x = center && Cs.ang_mom x = ang_mom) csl
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|> Array.of_list
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in
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As.make ~index:(Cs.index a.(0)) a
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) uniq_center_angmom
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|> List.sort (fun x y -> compare (As.index x) (As.index y))
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|> Array.of_list
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) in
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{ contracted_shells ; atomic_shells ; size = !index_;
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general_basis = bas ; f12 ; range_separation }
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let size t = t.size
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let atomic_shells t = Lazy.force t.atomic_shells
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let contracted_shells t = t.contracted_shells
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let range_separation t = t.range_separation
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let f12 t = t.f12
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let to_string b =
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let b = atomic_shells b in
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let line ="
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-----------------------------------------------------------------------
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" in
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"
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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"
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^
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( Array.map (fun p -> Format.(fprintf str_formatter "%a" As.pp p;
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flush_str_formatter ())) b
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|> Array.to_list
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|> String.concat line
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)
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^ line
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let of_nuclei_and_basis_filename ?f12 ?range_separation ~nuclei filename =
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let general_basis =
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GeneralBasis.read filename
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in
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of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
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let of_nuclei_and_basis_string ?f12 ?range_separation ~nuclei str =
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let general_basis =
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GeneralBasis.of_string str
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in
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of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
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let of_nuclei_and_basis_filenames ?f12 ?range_separation ~nuclei filenames =
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let general_basis =
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GeneralBasis.read_many filenames
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in
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of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
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let pp ppf t =
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Format.fprintf ppf "@[%s@]" (to_string t)
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