mirror of https://gitlab.com/scemama/QCaml.git
Added basis org
This commit is contained in:
parent
f55454899a
commit
d28be0df9f
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@ -69,6 +69,7 @@ with open(dunetest,'w') as f:
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#+name: noimplementation
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#+begin_src elisp
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(modules_without_implementation ao_dim)
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#+end_src
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** Extra C files
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@ -0,0 +1,223 @@
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#+begin_src elisp tangle: no :results none :exports none
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(setq pwd (file-name-directory buffer-file-name))
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(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
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(setq lib (concat pwd "lib/"))
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(setq testdir (concat pwd "test/"))
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(setq mli (concat lib name ".mli"))
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(setq ml (concat lib name ".ml"))
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(setq test-ml (concat testdir name ".ml"))
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(org-babel-tangle)
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#+end_src
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* Basis
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:PROPERTIES:
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:header-args: :noweb yes :comments both
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:END:
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Data structure for Atomic Orbitals.
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** Dimensions :noexports:
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#+NAME: types
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#+begin_src ocaml :tangle lib/ao_dim.mli :exports none
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type t
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#+end_src
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** Type
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#+NAME: types
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#+begin_src ocaml :tangle (eval mli)
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type t
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type ao = Ao_dim.t
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open Common
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open Particles
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open Operators
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open Linear_algebra
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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type t =
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{ ao_basis : Basis_poly.t ;
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cartesian : bool
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}
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type ao = Ao_dim.t
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open Linear_algebra
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open Common
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#+end_src
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** Conversions
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#+begin_src ocaml :tangle (eval mli)
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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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#+end_src
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| ~of_nuclei_and_basis_filename~ | Creates the data structure for the atomic orbitals basis from a molecule ~Nuclei.t~ and the name of the basis-set file |
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#+begin_src ocaml :tangle (eval ml) :exports none
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let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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~nuclei filename =
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match kind with
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| `Gaussian ->
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let basis =
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Gaussian.Basis.of_nuclei_and_basis_filename ~nuclei filename
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in
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let ao_basis =
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Basis_poly.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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#+end_src
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** Access
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#+begin_src ocaml :tangle (eval mli)
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val size : t -> int
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val ao_basis : t -> Basis_poly.t
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val overlap : t -> (ao,ao) Matrix.t
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val multipole : t -> string -> (ao,ao) Matrix.t
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val ortho : t -> (ao,'a) Matrix.t
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val eN_ints : t -> (ao,ao) Matrix.t
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val kin_ints : t -> (ao,ao) Matrix.t
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val ee_ints : t -> ao Four_idx_storage.t
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val ee_lr_ints : t -> ao Four_idx_storage.t
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val f12_ints : t -> ao Four_idx_storage.t
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val f12_over_r12_ints : t -> ao Four_idx_storage.t
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val cartesian : t -> bool
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val values : t -> Coordinate.t -> ao Vector.t
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#+end_src
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| ~size~ | Number of atomic orbitals in the AO basis set |
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| ~ao_basis~ | One-electron basis set |
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| ~overlap~ | Overlap matrix |
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| ~multipole~ | Multipole matrices |
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| ~ortho~ | Orthonormalization matrix of the overlap |
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| ~eN_ints~ | Electron-nucleus potential integrals |
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| ~kin_ints~ | Kinetic energy integrals |
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| ~ee_ints~ | Electron-electron potential integrals |
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| ~ee_lr_ints~ | Electron-electron long-range potential integrals |
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| ~f12_ints~ | Electron-electron potential integrals |
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| ~f12_over_r12_ints~ | Electron-electron potential integrals |
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| ~cartesian~ | If true, use cartesian Gaussians (6d, 10f, ...) |
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| ~values~ | Values of the AOs evaluated at a given point |
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#+begin_src ocaml :tangle (eval ml) :exports none
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let not_implemented () =
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Util.not_implemented "Only Gaussian is implemented"
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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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| Basis_poly.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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| Basis_poly.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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let multipole t =
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begin
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match t.ao_basis with
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| Basis_poly.Gaussian b ->
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let m = Basis_gaussian.multipole b in
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fun s ->
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Gaussian_integrals.Multipole.matrix m s
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|> Matrix.relabel
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| _ -> not_implemented ()
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end
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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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| Basis_poly.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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let eN_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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let kin_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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let ee_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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let ee_lr_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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let f12_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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let f12_over_r12_ints t =
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begin
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match t.ao_basis with
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| Basis_poly.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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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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| Basis_poly.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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#+end_src
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** Printers
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#+begin_src ocaml :tangle (eval mli)
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val pp : Format.formatter -> t -> unit
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let pp ppf t =
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if t.cartesian then
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Format.fprintf ppf "@[Basis (cartesian coord)@]"
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else
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Format.fprintf ppf "@[Basis (spherical coord)@]"
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#+end_src
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** Tests
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@ -1 +0,0 @@
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type t
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@ -1 +1,7 @@
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(* Dimensions :noexports:
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*
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* #+NAME: types *)
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(* [[file:~/QCaml/ao/basis.org::types][types]] *)
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type t
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(* types ends here *)
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@ -1,6 +1,4 @@
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open Linear_algebra
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open Common
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(* [[file:~/QCaml/ao/basis.org::*Type][Type:2]] *)
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type t =
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{ ao_basis : Basis_poly.t ;
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cartesian : bool
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@ -8,6 +6,16 @@ type t =
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type ao = Ao_dim.t
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open Linear_algebra
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open Common
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(* Type:2 ends here *)
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(* | ~of_nuclei_and_basis_filename~ | Creates the data structure for the atomic orbitals basis from a molecule ~Nuclei.t~ and the name of the basis-set file | *)
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(* [[file:~/QCaml/ao/basis.org::*Conversions][Conversions:2]] *)
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let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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~nuclei filename =
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match kind with
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@ -20,7 +28,27 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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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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(* Conversions:2 ends here *)
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(* | ~size~ | Number of atomic orbitals in the AO basis set |
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* | ~ao_basis~ | One-electron basis set |
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* | ~overlap~ | Overlap matrix |
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* | ~multipole~ | Multipole matrices |
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* | ~ortho~ | Orthonormalization matrix of the overlap |
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* | ~eN_ints~ | Electron-nucleus potential integrals |
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* | ~kin_ints~ | Kinetic energy integrals |
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* | ~ee_ints~ | Electron-electron potential integrals |
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* | ~ee_lr_ints~ | Electron-electron long-range potential integrals |
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* | ~f12_ints~ | Electron-electron potential integrals |
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* | ~f12_over_r12_ints~ | Electron-electron potential integrals |
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* | ~cartesian~ | If true, use cartesian Gaussians (6d, 10f, ...) |
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* | ~values~ | Values of the AOs evaluated at a given point | *)
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(* [[file:~/QCaml/ao/basis.org::*Access][Access:2]] *)
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let not_implemented () =
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Util.not_implemented "Only Gaussian is implemented"
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@ -116,4 +144,12 @@ let values t point =
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| _ -> not_implemented ()
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end
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|> Vector.relabel
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(* Access:2 ends here *)
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(* [[file:~/QCaml/ao/basis.org::*Printers][Printers:2]] *)
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let pp ppf t =
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if t.cartesian then
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Format.fprintf ppf "@[Basis (cartesian coord)@]"
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else
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Format.fprintf ppf "@[Basis (spherical coord)@]"
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(* Printers:2 ends here *)
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@ -1,60 +1,48 @@
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(** Data structure for Atomic Orbitals. *)
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(* Type
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*
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* #+NAME: types *)
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(* [[file:~/QCaml/ao/basis.org::types][types]] *)
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type t
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type ao = Ao_dim.t
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open Common
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open Particles
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open Operators
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open Linear_algebra
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(* types ends here *)
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type t
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type ao = Ao_dim.t
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(** {1 Accessors} *)
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val size : t -> int
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(** Number of atomic orbitals in the AO basis set *)
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val ao_basis : t -> Basis_poly.t
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(** One-electron basis set *)
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val overlap : t -> (ao,ao) Matrix.t
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(** Overlap matrix *)
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val multipole : t -> string -> (ao,ao) Matrix.t
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(** Multipole matrices *)
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val ortho : t -> (ao,'a) Matrix.t
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(** Orthonormalization matrix of the overlap *)
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val eN_ints : t -> (ao,ao) Matrix.t
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(** Electron-nucleus potential integrals *)
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val kin_ints : t -> (ao,ao) Matrix.t
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(** Kinetic energy integrals *)
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val ee_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val ee_lr_ints : t -> ao Four_idx_storage.t
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(** Electron-electron long-range potential integrals *)
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val f12_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val f12_over_r12_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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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 -> ao Vector.t
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(** Values of the AOs evaluated at a given point *)
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(* Conversions *)
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(** {1 Creators} *)
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(* [[file:~/QCaml/ao/basis.org::*Conversions][Conversions:1]] *)
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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 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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(* Conversions:1 ends here *)
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(* Access *)
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(* [[file:~/QCaml/ao/basis.org::*Access][Access:1]] *)
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val size : t -> int
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val ao_basis : t -> Basis_poly.t
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val overlap : t -> (ao,ao) Matrix.t
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val multipole : t -> string -> (ao,ao) Matrix.t
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val ortho : t -> (ao,'a) Matrix.t
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val eN_ints : t -> (ao,ao) Matrix.t
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val kin_ints : t -> (ao,ao) Matrix.t
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val ee_ints : t -> ao Four_idx_storage.t
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val ee_lr_ints : t -> ao Four_idx_storage.t
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val f12_ints : t -> ao Four_idx_storage.t
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val f12_over_r12_ints : t -> ao Four_idx_storage.t
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val cartesian : t -> bool
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val values : t -> Coordinate.t -> ao Vector.t
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(* Access:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/ao/basis.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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@ -12,7 +12,7 @@
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qcaml.gaussian_integrals
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qcaml.operators
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)
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(modules_without_implementation ao_dim)
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)
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@ -41,7 +41,20 @@ type axis = X | Y | Z
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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<<types>>
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type bohr
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type angstrom
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type xyz = {
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x : float ;
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y : float ;
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z : float ;
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}
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type 'a point = xyz
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type t = bohr point
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type axis = X | Y | Z
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#+end_src
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** Creation
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@ -61,7 +74,7 @@ external make : 'a point -> t = "%identity"
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external make_angstrom : 'a point -> angstrom point = "%identity"
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let zero =
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make { x = 0. ; y = 0. ; z = 0. }
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make { x = 0. ; y = 0. ; z = 0. }
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#+end_src
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** Conversion
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|
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@ -86,7 +86,7 @@ let angstrom_to_bohr { x ; y ; z } =
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(* [[file:~/QCaml/common/coordinate.org::*Vector operations][Vector operations:2]] *)
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(* [[file:~/QCaml/common/coordinate.org::*Vector%20operations][Vector operations:2]] *)
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let get axis { x ; y ; z } =
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match axis with
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| X -> x
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|
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@ -39,7 +39,7 @@ val angstrom_to_bohr : angstrom point -> bohr point
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(* Vector operations *)
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(* [[file:~/QCaml/common/coordinate.org::*Vector operations][Vector operations:1]] *)
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(* [[file:~/QCaml/common/coordinate.org::*Vector%20operations][Vector operations:1]] *)
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val neg : t -> t
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val get : axis -> bohr point -> float
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val dot : t -> t -> float
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194
docs/ao.html
194
docs/ao.html
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-01-01 Fri 18:06 -->
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<!-- 2021-01-04 Mon 09:19 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
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@ -225,14 +225,202 @@
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<body>
|
||||
<div id="content">
|
||||
<h1 class="title">Atomic Orbitals</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4f1e3b">1. Basis</a>
|
||||
<ul>
|
||||
<li><a href="#org82b7695">1.1. Dimensions   <span class="tag"><span class="noexports">noexports</span></span></a></li>
|
||||
<li><a href="#orge5723ea">1.2. Type</a></li>
|
||||
<li><a href="#orge671c68">1.3. Conversions</a></li>
|
||||
<li><a href="#orgb1f038a">1.4. Access</a></li>
|
||||
<li><a href="#orgb9db803">1.5. Printers</a></li>
|
||||
<li><a href="#org17d2579">1.6. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org455f96f"><span class="org-string">"Atomic basis set"</span>
|
||||
<pre class="src src-ocaml" id="orgc2b232f"><span class="org-string">"Atomic basis set"</span>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge4f1e3b" class="outline-2">
|
||||
<h2 id="orge4f1e3b"><span class="section-number-2">1</span> Basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Data structure for Atomic Orbitals.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82b7695" class="outline-3">
|
||||
<h3 id="org82b7695"><span class="section-number-3">1.1</span> Dimensions   <span class="tag"><span class="noexports">noexports</span></span></h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5723ea" class="outline-3">
|
||||
<h3 id="orge5723ea"><span class="section-number-3">1.2</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org00d4d3c"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">ao</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-module">Ao_dim.</span>t
|
||||
|
||||
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Particles</span>
|
||||
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Operators</span>
|
||||
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Linear_algebra</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge671c68" class="outline-3">
|
||||
<h3 id="orge671c68"><span class="section-number-3">1.3</span> Conversions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_nuclei_and_basis_filename</span> <span class="org-tuareg-font-lock-operator">:</span>
|
||||
<span class="org-tuareg-font-lock-label">?kind</span><span class="org-tuareg-font-lock-operator">:[></span> <span class="org-tuareg-font-lock-constructor">`Gaussian</span> <span class="org-tuareg-font-lock-operator">]</span> <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-label">?operators</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Operator.</span>t list <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-label">?cartesian</span><span class="org-tuareg-font-lock-operator">:</span>bool <span class="org-tuareg-font-lock-operator">-></span>
|
||||
<span class="org-tuareg-font-lock-label">nuclei</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>of_nuclei_and_basis_filename</code></td>
|
||||
<td class="org-left">Creates the data structure for the atomic orbitals basis from a molecule <code>Nuclei.t</code> and the name of the basis-set file</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1f038a" class="outline-3">
|
||||
<h3 id="orgb1f038a"><span class="section-number-3">1.4</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">size</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ao_basis</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Basis_poly.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">overlap</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">multipole</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ortho</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>'a<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">eN_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">kin_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-operator">(</span>ao<span class="org-tuareg-font-lock-operator">,</span>ao<span class="org-tuareg-font-lock-operator">)</span> <span class="org-tuareg-font-lock-module">Matrix.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ee_lr_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">f12_over_r12_ints</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Four_idx_storage.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">cartesian</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> bool
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">values</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Coordinate.</span>t <span class="org-tuareg-font-lock-operator">-></span> ao <span class="org-tuareg-font-lock-module">Vector.</span>t
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>size</code></td>
|
||||
<td class="org-left">Number of atomic orbitals in the AO basis set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ao_basis</code></td>
|
||||
<td class="org-left">One-electron basis set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>overlap</code></td>
|
||||
<td class="org-left">Overlap matrix</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>multipole</code></td>
|
||||
<td class="org-left">Multipole matrices</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ortho</code></td>
|
||||
<td class="org-left">Orthonormalization matrix of the overlap</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>eN_ints</code></td>
|
||||
<td class="org-left">Electron-nucleus potential integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>kin_ints</code></td>
|
||||
<td class="org-left">Kinetic energy integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_ints</code></td>
|
||||
<td class="org-left">Electron-electron potential integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_lr_ints</code></td>
|
||||
<td class="org-left">Electron-electron long-range potential integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>f12_ints</code></td>
|
||||
<td class="org-left">Electron-electron potential integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>f12_over_r12_ints</code></td>
|
||||
<td class="org-left">Electron-electron potential integrals</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>cartesian</code></td>
|
||||
<td class="org-left">If true, use cartesian Gaussians (6d, 10f, …)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>values</code></td>
|
||||
<td class="org-left">Values of the AOs evaluated at a given point</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb9db803" class="outline-3">
|
||||
<h3 id="orgb9db803"><span class="section-number-3">1.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17d2579" class="outline-3">
|
||||
<h3 id="org17d2579"><span class="section-number-3">1.6</span> Tests</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-01 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-01-04 Mon 09:19</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
462
docs/common.html
462
docs/common.html
File diff suppressed because it is too large
Load Diff
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-01-01 Fri 18:35 -->
|
||||
<!-- 2021-01-01 Fri 18:54 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>QCaml documentation</title>
|
||||
|
|
@ -229,7 +229,7 @@
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org010d4f6">1. Documentation of Modules</a></li>
|
||||
<li><a href="#org1264f30">1. Documentation of Modules</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
|
@ -238,6 +238,12 @@ QCaml is an OCaml library for writing quantum chemistry codes.
|
|||
It is written using literate programming with org-mode.
|
||||
</p>
|
||||
|
||||
|
||||
<div id="org66c1967" class="figure">
|
||||
<p><img src="./chamo_bg.png" alt="chamo_bg.png" />
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
To use it interactively in the top level or in a Jupyter or org-mode
|
||||
notebook, use
|
||||
|
|
@ -253,8 +259,8 @@ This loads all the sub-libraries provided with QCaml, and installs
|
|||
the pretty printers.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org010d4f6" class="outline-2">
|
||||
<h2 id="org010d4f6"><span class="section-number-2">1</span> Documentation of Modules</h2>
|
||||
<div id="outline-container-org1264f30" class="outline-2">
|
||||
<h2 id="org1264f30"><span class="section-number-2">1</span> Documentation of Modules</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-org">- <span class="org-org-link"><a href="./ao.html">Ao</a></span>
|
||||
|
|
@ -276,7 +282,7 @@ the pretty printers.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-01 Fri 18:35</p>
|
||||
<p class="date">Created: 2021-01-01 Fri 18:54</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
Loading…
Reference in New Issue