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Added qcaml module
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14
qcaml/lib/dune
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qcaml/lib/dune
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; name = name of the supermodule that will wrap all source files as submodules
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; public_name = name of the library for ocamlfind and opam
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(library
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(name qcaml)
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(public_name qcaml)
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(libraries
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qcaml.common
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qcaml.particles
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qcaml.gaussian_basis
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qcaml.gaussian_integrals
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qcaml.operators
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qcaml.ao
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)
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(synopsis "Main QCaml entry point"))
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45
qcaml/lib/simulation.ml
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qcaml/lib/simulation.ml
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open Common
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open Particles
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open Operators
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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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ao_basis : Ao.Basis.t;
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operators : Operator.t list;
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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 ao_basis t = t.ao_basis
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let nuclear_repulsion t = Nuclei.repulsion @@ nuclei t
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let operators t = t.operators
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let make ?(multiplicity=1)
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?(charge=0)
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?(operators=[])
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~nuclei
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ao_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.of_atoms ~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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{
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charge ; nuclei ; electrons ; ao_basis ;
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operators
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}
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32
qcaml/lib/simulation.mli
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qcaml/lib/simulation.mli
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(* Contains the state of a simulation *)
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open Common
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open Particles
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open Operators
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type t
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val nuclei : t -> Nuclei.t
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(** Nuclear coordinates used in the smiulation *)
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val charge : t -> Charge.t
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(** Total charge (electrons + nuclei) *)
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val electrons : t -> Electrons.t
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(** Electrons used in the simulation *)
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val ao_basis : t -> Ao.Basis.t
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(** Atomic basis set *)
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val nuclear_repulsion : t -> float
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(** Nuclear repulsion energy *)
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val operators : t -> Operator.t list
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(** List of extra operators (range-separation, f12, etc) *)
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(** {1 Creation} *)
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val make : ?multiplicity:int -> ?charge:int ->
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?operators:Operator.t list-> nuclei:Nuclei.t ->
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Ao.Basis.t -> t
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