mirror of https://gitlab.com/scemama/QCaml.git
44 lines
729 B
OCaml
44 lines
729 B
OCaml
open Lacaml.D
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type t =
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{
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basis : Basis.t ;
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overlap : Overlap.t lazy_t;
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ortho : Orthonormalization.t lazy_t;
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eN_ints : NucInt.t lazy_t;
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ee_ints : ERI.t lazy_t;
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kin_ints : KinInt.t lazy_t;
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cartesian : bool;
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}
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let make ~cartesian ~basis nuclei =
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let overlap = lazy (
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Overlap.of_basis basis
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) in
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let ortho = lazy (
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Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
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) in
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let eN_ints = lazy (
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NucInt.of_basis_nuclei ~basis nuclei
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) in
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let kin_ints = lazy (
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KinInt.of_basis basis
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) in
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let ee_ints = lazy (
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ERI.of_basis basis
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) in
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{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ;
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cartesian ;
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}
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