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76 lines
2.2 KiB
OCaml
76 lines
2.2 KiB
OCaml
(* [[file:~/QCaml/simulation/simulation.org::*Simulation][Simulation:2]] *)
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open Common
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open Particles
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open Operators
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(* Simulation:2 ends here *)
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(* [[file:~/QCaml/simulation/simulation.org::*Type][Type:2]] *)
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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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(* Type:2 ends here *)
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(* | ~nuclei~ | Nuclear coordinates used in the smiulation |
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* | ~charge~ | Total charge (electrons + nuclei) |
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* | ~electrons~ | Electrons used in the simulation |
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* | ~ao_basis~ | Atomic basis set |
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* | ~nuclear_repulsion~ | Nuclear repulsion energy |
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* | ~operators~ | List of extra operators (range-separation, f12, etc) | *)
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(* [[file:~/QCaml/simulation/simulation.org::*Access][Access:2]] *)
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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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(* Access:2 ends here *)
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(* Defaults:
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* - multiplicity : ~1~
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* - charge : ~0~
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* - operators : ~[]~ *)
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(* [[file:~/QCaml/simulation/simulation.org::*Creation][Creation:2]] *)
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let make
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?(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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{ charge ; nuclei ; electrons ; ao_basis ; operators}
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(* Creation:2 ends here *)
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(* [[file:~/QCaml/simulation/simulation.org::*Printers][Printers:2]] *)
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let pp ppf t =
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let formula = Nuclei.formula t.nuclei in
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let n_aos = Ao.Basis.size t.ao_basis in
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let n_ops = List.length t.operators in
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Format.fprintf ppf "@[@[%s@], @[%a@], @[%d AOs@], @[%d operators@]@]"
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formula Electrons.pp t.electrons n_aos n_ops
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(* Printers:2 ends here *)
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