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52 lines
1.1 KiB
OCaml
52 lines
1.1 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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nuclear_repulsion : float;
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}
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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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~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 ~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 ;
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nuclear_repulsion ;
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}
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let of_filenames ?cartesian:(cartesian=false) ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei 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_filename ~nuclei basis_filename
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in
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make ~cartesian ~charge ~multiplicity ~nuclei basis
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