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synced 2024-07-25 04:07:24 +02:00
Renamed ao_basis to ao
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parent
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@ -2,7 +2,7 @@ open Qcaml_linear_algebra
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type basis =
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| Unknown
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| Gaussian of Ao_basis_gaussian.t
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| Gaussian of Basis_gaussian.t
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type t =
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{ ao_basis : basis ;
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@ -17,7 +17,7 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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Qcaml_gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename
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in
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let ao_basis =
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Gaussian (Ao_basis_gaussian.make ~basis ?operators ~cartesian nuclei )
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Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
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in
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{ ao_basis ; cartesian }
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| _ -> failwith "of_nuclei_and_basis_filename needs to be called with `Gaussian"
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@ -29,13 +29,13 @@ let ao_basis t = t.ao_basis
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let size t =
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.size b
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| Gaussian b -> Basis_gaussian.size b
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| _ -> not_implemented ()
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let overlap t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.overlap b
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| Gaussian b -> Basis_gaussian.overlap b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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@ -43,7 +43,7 @@ let overlap t =
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let multipole t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.multipole b
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| Gaussian b -> Basis_gaussian.multipole b
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| _ -> not_implemented ()
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end
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|> Array.map Matrix.relabel
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@ -51,7 +51,7 @@ let multipole t =
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let ortho t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.ortho b
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| Gaussian b -> Basis_gaussian.ortho b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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@ -59,7 +59,7 @@ let ortho t =
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let eN_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.eN_ints b
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| Gaussian b -> Basis_gaussian.eN_ints b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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@ -67,7 +67,7 @@ let eN_ints t =
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let kin_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.kin_ints b
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| Gaussian b -> Basis_gaussian.kin_ints b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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@ -75,7 +75,7 @@ let kin_ints t =
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let ee_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.ee_ints b
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| Gaussian b -> Basis_gaussian.ee_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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@ -83,7 +83,7 @@ let ee_ints t =
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let ee_lr_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.ee_lr_ints b
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| Gaussian b -> Basis_gaussian.ee_lr_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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@ -91,7 +91,7 @@ let ee_lr_ints t =
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let f12_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.f12_ints b
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| Gaussian b -> Basis_gaussian.f12_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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@ -99,7 +99,7 @@ let f12_ints t =
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let f12_over_r12_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.f12_over_r12_ints b
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| Gaussian b -> Basis_gaussian.f12_over_r12_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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@ -110,7 +110,7 @@ let cartesian t = t.cartesian
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let values t point =
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begin
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match t.ao_basis with
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| Gaussian b -> Ao_basis_gaussian.values b point
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| Gaussian b -> Basis_gaussian.values b point
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| _ -> not_implemented ()
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end
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|> Vector.relabel
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@ -7,7 +7,7 @@ open Qcaml_linear_algebra
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type basis =
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| Unknown
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| Gaussian of Ao_basis_gaussian.t
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| Gaussian of Basis_gaussian.t
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type t
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@ -59,5 +59,5 @@ val values : t -> Coordinate.t -> 'a Vector.t
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val of_nuclei_and_basis_filename :
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?kind:[> `Gaussian ] -> ?operators:Operator.t list -> ?cartesian:bool ->
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nuclei:Nuclei.t -> string -> t
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(** Creates the data structure for atomic orbitals from a {Basis.t} and the
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molecular geometry {Nuclei.t} *)
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(** Creates the data structure for the atomic orbitals basis from a molecule
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{Nuclei.t} and the name of the basis-set file *)
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@ -3,6 +3,8 @@ open Qcaml_gaussian_basis
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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module Basis = Qcaml_gaussian_basis.Basis
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type t =
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{
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basis : Basis.t ;
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@ -2,7 +2,6 @@
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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@ -13,7 +12,7 @@ type t
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val size : t -> int
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(** Number of atomic orbitals *)
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val basis : t -> Basis.t
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val basis : t -> Qcaml_gaussian_basis.Basis.t
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(** One-electron basis set *)
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val overlap : t -> Overlap.t
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@ -46,14 +45,14 @@ val kin_ints : t -> Kinetic.t
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val cartesian : t -> bool
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(** If true, use cartesian Gaussians (6d, 10f, ...) *)
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val values : t -> Coordinate.t -> Basis.t Vector.t
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val values : t -> Coordinate.t -> Qcaml_gaussian_basis.Basis.t Vector.t
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(** Values of the AOs evaluated at a given point *)
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(** {1 Creators} *)
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val make : basis:Basis.t -> ?operators:Operator.t list -> ?cartesian:bool
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-> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a {Basis.t} and the
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val make : basis:Qcaml_gaussian_basis.Basis.t -> ?operators:Operator.t list ->
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?cartesian:bool -> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a Gaussian basis and the
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molecular geometry {Nuclei.t} *)
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@ -1,8 +1,8 @@
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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_ao_basis)
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(public_name qcaml.ao_basis)
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(name qcaml_ao)
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(public_name qcaml.ao)
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(libraries
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qcaml.common
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qcaml.particles
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@ -1,10 +1,9 @@
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open Alcotest
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open Qcaml_common
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open Qcaml_ao_basis
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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open Ao_basis
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open Qcaml_ao.Basis
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
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@ -91,7 +90,7 @@ let tests =
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let rs = 0.5 in
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let operators = [ Operator.of_range_separation rs ] in
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let ao_basis =
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Ao_basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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Qcaml_ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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~operators ~cartesian:false ~nuclei basis_filename
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in
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make_tests "water" ao_basis ;
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@ -2,11 +2,10 @@ open Alcotest
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open Qcaml_common
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open Qcaml_gaussian_integrals
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open Qcaml_gaussian_basis
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open Qcaml_ao_basis
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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open Ao_basis_gaussian
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open Qcaml_ao.Basis_gaussian
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test"
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@ -93,7 +92,7 @@ let tests =
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let rs = 0.5 in
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let operators = [ Operator.of_range_separation rs ] in
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let ao_basis =
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Ao_basis_gaussian.make ~basis ~operators nuclei
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Qcaml_ao.Basis_gaussian.make ~basis ~operators nuclei
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in
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make_tests "water" ao_basis ;
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@ -5,6 +5,6 @@
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qcaml.common
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qcaml.linear_algebra
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qcaml.gaussian_integrals
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qcaml.ao_basis
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qcaml.ao
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)
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(synopsis "Tests for the AO basis"))
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15
qcaml/dune
15
qcaml/dune
@ -1,15 +0,0 @@
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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_basis
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qcaml.simulation
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)
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(synopsis "Main QCaml entry point"))
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module Ao_basis = Qcaml_ao_basis
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module Common = Qcaml_common
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module Gaussian_basis = Qcaml_gaussian_basis
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module Gaussian_integrals = Qcaml_gaussian_integrals
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module Linear_algebra = Qcaml_linear_algebra
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module Operators = Qcaml_operators
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module Particles = Qcaml_particles
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module Simulation = Qcaml_simulation
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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_simulation)
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(public_name qcaml.simulation)
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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_basis
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)
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(synopsis "Characterizes a simulation."))
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@ -1,46 +0,0 @@
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_ao_basis
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open Qcaml_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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@ -1,33 +0,0 @@
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(* Contains the state of a simulation *)
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_ao_basis
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open Qcaml_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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