mirror of https://gitlab.com/scemama/QCaml.git
67 lines
1.6 KiB
OCaml
67 lines
1.6 KiB
OCaml
type t = {
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charge : Charge.t;
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electrons : Electrons.t;
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nuclei : Nuclei.t;
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basis : Basis.t;
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ao_basis : AOBasis.t;
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f12 : F12factor.t option;
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range_separation : float option;
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nuclear_repulsion : float;
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}
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let nuclei t = t.nuclei
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let charge t = t.charge
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let electrons t = t.electrons
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let basis t = t.basis
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let ao_basis t = t.ao_basis
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let nuclear_repulsion t = t.nuclear_repulsion
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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 make ?cartesian:(cartesian=false)
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?multiplicity:(multiplicity=1)
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?charge:(charge=0)
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?f12
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?range_separation
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~nuclei
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basis
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=
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(* Tune Garbage Collector *)
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let gc = Gc.get () in
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Gc.set { gc with space_overhead = 1000 };
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let electrons =
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Electrons.make ~multiplicity ~charge nuclei
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in
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let charge =
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Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
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in
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let ao_basis =
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AOBasis.make ?f12 ~basis ~cartesian nuclei
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in
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let nuclear_repulsion =
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Nuclei.repulsion nuclei
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in
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{
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charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; range_separation ;
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nuclear_repulsion ;
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}
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let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?range_separation ~nuclei ?(aux_basis_filenames=[]) basis_filename =
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let nuclei =
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Nuclei.of_filename nuclei
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in
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let basis =
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Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
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in
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lazy (make ?range_separation ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
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|> Parallel.broadcast
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