mirror of https://gitlab.com/scemama/QCaml.git
49 lines
1.3 KiB
OCaml
49 lines
1.3 KiB
OCaml
type t = {
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charge : Charge.t;
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electrons : Electrons.t ;
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basis : Basis.t;
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nuclei : Nuclei.t;
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overlap : Overlap.t lazy_t;
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overlap_ortho : Orthonormalization.t lazy_t;
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eN_ints : NucInt.t lazy_t;
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kin_ints : KinInt.t lazy_t;
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ee_ints : ERI.t lazy_t;
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nuclear_repulsion : float;
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}
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let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
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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 overlap =
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lazy (Overlap.of_basis basis)
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in
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{
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charge ;
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basis ; nuclei ; electrons ; overlap ;
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overlap_ortho = lazy (Orthonormalization.make (Lazy.force overlap));
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eN_ints = lazy (NucInt.of_basis_nuclei basis nuclei);
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kin_ints = lazy (KinInt.of_basis basis);
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ee_ints = lazy (ERI.of_basis basis);
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nuclear_repulsion = Nuclei.repulsion nuclei;
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}
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let of_filenames ?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 ~charge ~multiplicity ~nuclei basis
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