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Update documentation
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@ -1,24 +1,27 @@
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#+TITLE: Atomic Orbitals
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#+HTML_LINK_HOME: index.html
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#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
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#+SETUPFILE: ../docs/theme.setup
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* Summary
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#+name: synopsis
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#+begin_src ocaml :export output raw
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#+begin_src ocaml :exports none :results value
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"Atomic basis set"
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#+end_src
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#+RESULTS: synopsis
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: Atomic basis set
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This modules contains the data structures used to characterize the
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atomic basis set.
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* Dune files :noexport:
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||||
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** Generate dune files
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||||
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||||
Use [C-c C-c] on the code below to create the output for the dune files
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|
||||
#+header: :noweb strip-export
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||||
#+header: :var name=(file-name-directory buffer-file-name)
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#+header: :var name=(file-name-directory buffer-file-name)
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#+header: :var dune="lib/dune"
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#+header: :var dunetest="test/dune"
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#+begin_src python :exports none :results output none
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@ -56,7 +59,7 @@ with open(dunetest,'w') as f:
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** Dependencies
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#+name: dependencies
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#+begin_src elisp
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#+begin_src elisp
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(libraries
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qcaml.common
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qcaml.particles
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@ -67,7 +70,7 @@ with open(dunetest,'w') as f:
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#+end_src
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** Modules without implementation
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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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@ -86,4 +89,4 @@ with open(dunetest,'w') as f:
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17
ao/basis.org
17
ao/basis.org
@ -16,7 +16,7 @@
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Data structure for Atomic Orbitals.
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** Dimensions :noexports:
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** Dimensions :noexport:
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#+begin_src ocaml :tangle lib/ao_dim.mli :exports none
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type t
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@ -24,6 +24,7 @@ type t
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** Polymorphic types
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<<<~Basis.t~>>>
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#+NAME: types
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#+begin_src ocaml :tangle lib/basis_poly.mli
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type t =
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@ -37,6 +38,7 @@ type t =
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** Types
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<<<~Basis.t~>>>
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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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@ -63,17 +65,24 @@ open Common
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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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?kind:[> `Gaussian ] ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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nuclei:Nuclei.t ->
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string ->
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t
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#+end_src
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|--------------------------------+------------------------------------------------------------------------------------------------------------------------|
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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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|--------------------------------+------------------------------------------------------------------------------------------------------------------------|
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Defaults:
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- ~kind~ : ~`Gaussian~
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- ~operators~ : ~[]~
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- ~cartesian~ : ~false~
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Example:
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#+begin_example
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let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
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val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
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@ -113,6 +122,7 @@ 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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|---------------------+--------------------------------------------------|
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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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@ -126,6 +136,7 @@ val values : t -> Coordinate.t -> ao Vector.t
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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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|---------------------+--------------------------------------------------|
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#+begin_src ocaml :tangle (eval ml) :exports none
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@ -16,11 +16,11 @@
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Data structure for Gaussian Atomic Orbitals:
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$$
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\[
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\chi_i(\mathbf{r}) = P_i(\mathbf{r}) \sum_k c_k \exp\left( -\alpha_k (\mathbf{r-R_A})^2 \right)
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$$
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\]
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where the polynomial $P_Ai and the Gaussian part are both centered on
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where the polynomial $P_i$ and the Gaussian part are both centered on
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nucleus $A$.
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** Type
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@ -78,6 +78,7 @@ val overlap : t -> Overlap.t
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val size : t -> int
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#+end_src
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|---------------------+--------------------------------------------------|
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| ~basis~ | One-electron basis set |
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| ~cartesian~ | If true, use cartesian Gaussians (6d, 10f, ...) |
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| ~ee_ints~ | Electron-electron potential integrals |
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@ -90,6 +91,7 @@ val size : t -> int
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| ~ortho~ | Orthonormalization matrix of the overlap |
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| ~overlap~ | Overlap matrix |
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| ~size~ | Number of atomic orbitals |
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|---------------------+--------------------------------------------------|
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#+begin_src ocaml :tangle (eval ml) :exports none
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let basis t = t.basis
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@ -109,10 +111,14 @@ let size t = Matrix.dim1 (Lazy.force t.overlap)
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** Computation
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#+begin_src ocaml :tangle (eval mli)
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val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
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val values : t ->
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Coordinate.t ->
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Gaussian.Basis.t Vector.t
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#+end_src
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|----------+--------------------------------------------------------------|
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| ~values~ | Returns the values of all the AOs evaluated at a given point |
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|----------+--------------------------------------------------------------|
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#+begin_src ocaml :tangle (eval ml) :exports none
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module Cs = Contracted_shell
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@ -136,7 +142,8 @@ let values t point =
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val make : basis:Gaussian.Basis.t ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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Nuclei.t -> t
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Nuclei.t ->
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t
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#+end_src
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Creates the data structure for atomic orbitals from a Gaussian basis and the
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@ -146,6 +153,7 @@ val make : basis:Gaussian.Basis.t ->
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- ~operators~ : ~[]~
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- ~cartesian~ : ~false~
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Example:
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#+begin_example
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let b = Ao.Basis_gaussian.make ~basis nuclei ;;
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val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
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@ -1,4 +1,4 @@
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(* Dimensions :noexports: *)
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(* Dimensions :noexport: *)
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(* [[file:~/QCaml/ao/basis.org::*Dimensions][Dimensions:1]] *)
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@ -12,13 +12,16 @@ open Common
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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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(* |--------------------------------+------------------------------------------------------------------------------------------------------------------------|
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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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* |--------------------------------+------------------------------------------------------------------------------------------------------------------------|
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*
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* Defaults:
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* - ~kind~ : ~`Gaussian~
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* - ~operators~ : ~[]~
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* - ~cartesian~ : ~false~
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*
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* Example:
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* #+begin_example
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* let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
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* val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
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@ -42,7 +45,8 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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(* | ~size~ | Number of atomic orbitals in the AO basis set |
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(* |---------------------+--------------------------------------------------|
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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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@ -54,7 +58,8 @@ let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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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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* | ~values~ | Values of the AOs evaluated at a given point |
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* |---------------------+--------------------------------------------------| *)
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@ -1,5 +1,6 @@
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(* Types *)
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(* Types
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*
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* <<<~Basis.t~>>> *)
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(* [[file:~/QCaml/ao/basis.org::*Types][Types:1]] *)
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type t
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@ -16,8 +17,12 @@ open Linear_algebra
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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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?kind:[> `Gaussian ] ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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nuclei:Nuclei.t ->
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string ->
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t
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(* Conversions:1 ends here *)
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(* Access *)
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@ -24,7 +24,8 @@ type t =
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(* | ~basis~ | One-electron basis set |
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(* |---------------------+--------------------------------------------------|
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* | ~basis~ | One-electron basis set |
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* | ~cartesian~ | If true, use cartesian Gaussians (6d, 10f, ...) |
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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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@ -35,7 +36,8 @@ type t =
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* | ~multipole~ | Multipole matrices |
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* | ~ortho~ | Orthonormalization matrix of the overlap |
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* | ~overlap~ | Overlap matrix |
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* | ~size~ | Number of atomic orbitals | *)
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* | ~size~ | Number of atomic orbitals |
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* |---------------------+--------------------------------------------------| *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Access][Access:2]] *)
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@ -55,7 +57,9 @@ let size t = Matrix.dim1 (Lazy.force t.overlap)
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(* | ~values~ | Returns the values of all the AOs evaluated at a given point | *)
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(* |----------+--------------------------------------------------------------|
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* | ~values~ | Returns the values of all the AOs evaluated at a given point |
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* |----------+--------------------------------------------------------------| *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Computation][Computation:2]] *)
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@ -83,6 +87,7 @@ let values t point =
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* - ~operators~ : ~[]~
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* - ~cartesian~ : ~false~
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*
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* Example:
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* #+begin_example
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* let b = Ao.Basis_gaussian.make ~basis nuclei ;;
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* val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
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@ -35,7 +35,9 @@ val size : t -> int
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Computation][Computation:1]] *)
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val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
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val values : t ->
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Coordinate.t ->
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Gaussian.Basis.t Vector.t
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(* Computation:1 ends here *)
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(* Creation *)
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@ -45,7 +47,8 @@ val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
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val make : basis:Gaussian.Basis.t ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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Nuclei.t -> t
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Nuclei.t ->
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t
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(* Creation:1 ends here *)
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(* Printers *)
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@ -1,5 +1,6 @@
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(* Polymorphic types
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*
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* <<<~Basis.t~>>>
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* #+NAME: types *)
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(* [[file:~/QCaml/ao/basis.org::types][types]] *)
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@ -1,15 +1,15 @@
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#+TITLE: Common
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#+HTML_LINK_HOME: index.html
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#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
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#+SETUPFILE: ../docs/theme.setup
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|
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* Summary
|
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|
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#+name: synopsis
|
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#+begin_src ocaml :export output raw
|
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"Utility functions used by all the other directories."
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#+begin_src ocaml :exports none :results value
|
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"Utility functions used by all the other directories"
|
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#+end_src
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|
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#+RESULTS: synopsis
|
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: Utility functions used by all the other directories.
|
||||
: Utility functions used by all the other directories
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
@ -19,7 +19,7 @@
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +56,7 @@ with open(dunetest,'w') as f:
|
||||
|
||||
** Dependencies
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
str
|
||||
zarith
|
||||
@ -65,7 +65,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
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** Modules without implementation
|
||||
|
||||
|
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#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -76,7 +76,7 @@ with open(dunetest,'w') as f:
|
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functionalities to OCaml, such as support for the ~popcnt~ instruction.
|
||||
|
||||
#+name: c-files
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(c_names
|
||||
util
|
||||
)
|
||||
@ -88,5 +88,5 @@ with open(dunetest,'w') as f:
|
||||
** Parser
|
||||
|
||||
#+name: lex-yacc
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
|
||||
@ -19,6 +19,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Angular_momentum.t~>>>
|
||||
#+NAME: types
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t =
|
||||
@ -64,6 +65,7 @@ val to_string : t -> string
|
||||
| ~to_int~ | Returns the $l_{max}$ value of the shell |
|
||||
| ~to_string~ | Converts the angular momentum into a string |
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Angular_momentum.of_char 'p';;
|
||||
- : Angular_momentum.t = P
|
||||
@ -142,6 +144,7 @@ val zkey_array : kind -> Zkey.t array
|
||||
| ~n_functions~ | Returns the number of cartesian functions in a shell. |
|
||||
| ~zkey_array~ | Array of ~Zkey.t~, where each element is a a key associated with the the powers of $x,y,z$. |
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Angular_momentum.(n_functions D) ;;
|
||||
- : int = 6
|
||||
@ -245,6 +248,7 @@ val ( + ) : t -> t -> t
|
||||
val ( - ) : t -> t -> t
|
||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Angular_momentum.(D + P);;
|
||||
- : Angular_momentum.t = F
|
||||
|
||||
@ -96,6 +96,7 @@ end
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Bitstring.t~>>>
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||||
#+begin_src ocaml :tangle (eval mli)
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||||
type t
|
||||
#+end_src
|
||||
@ -186,6 +187,7 @@ check_bool "of_x" true (one_x = (of_int x));
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check_bool "of_z" true (one_x = (of_z (Z.of_int x)));
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||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.of_int 15;;
|
||||
- : Bitstring.t =
|
||||
@ -231,6 +233,7 @@ let testbit = function
|
||||
| Many x -> Many.testbit x
|
||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.(shift_left (of_int 15) 2);;
|
||||
- : Bitstring.t =
|
||||
@ -296,6 +299,7 @@ let lognot = function
|
||||
#+end_src
|
||||
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.(logor (of_int 15) (of_int 73));;
|
||||
- : Bitstring.t =
|
||||
@ -333,6 +337,7 @@ let plus_one = function
|
||||
#+end_src
|
||||
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.(plus_one (of_int 15));;
|
||||
- : Bitstring.t =
|
||||
@ -362,6 +367,7 @@ let popcount = function
|
||||
#+end_src
|
||||
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.(trailing_zeros (of_int 12));;
|
||||
- : int = 2
|
||||
@ -387,6 +393,7 @@ let rec to_list ?(accu=[]) = function
|
||||
check_bool "to_list" true ([ 1 ; 3 ; 4 ; 6 ] = (to_list (of_int 45)));
|
||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.(to_list (of_int 45));;
|
||||
- : int list = [1; 3; 4; 6]
|
||||
@ -412,6 +419,7 @@ let permutations m n =
|
||||
aux (Util.binom n m) (minus_one (shift_left_one n m)) []
|
||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Bitstring.permutations 2 4;;
|
||||
- : Bitstring.t list =
|
||||
|
||||
@ -17,6 +17,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Charge.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t
|
||||
#+end_src
|
||||
|
||||
@ -59,7 +59,7 @@ let multiplicity =
|
||||
in
|
||||
#+end_src
|
||||
|
||||
** Type
|
||||
** Types
|
||||
|
||||
#+NAME:type
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
@ -67,7 +67,9 @@ type short_opt = char
|
||||
type long_opt = string
|
||||
type optional = Mandatory | Optional
|
||||
type documentation = string
|
||||
type argument = With_arg of string | Without_arg | With_opt_arg of string
|
||||
type argument = | With_arg of string
|
||||
| Without_arg
|
||||
| With_opt_arg of string
|
||||
|
||||
type description = {
|
||||
short: short_opt ;
|
||||
@ -79,9 +81,9 @@ type description = {
|
||||
|
||||
#+end_src
|
||||
|
||||
- Short option: in the command line, a dash with a single character
|
||||
- <<<Short option>>>: in the command line, a dash with a single character
|
||||
(ex: =ls -l=)
|
||||
- Long option: in the command line, two dashes with a word
|
||||
- <<<Long option>>>: in the command line, two dashes with a word
|
||||
(ex: =ls --directory=)
|
||||
- Command-line options can be ~Mandatory~ or ~Optional~
|
||||
- Documentation of the option is used in the help function
|
||||
@ -163,6 +165,7 @@ let output_text t =
|
||||
Function to build the short description of the command-line
|
||||
arguments, such as
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
my_program -b <string> [-h] [-u <float>] -x <string> [--]
|
||||
#+end_example
|
||||
@ -184,6 +187,7 @@ let output_short x =
|
||||
Function to build the long description of the command-line
|
||||
arguments, such as
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
-x --xyz=<string> Name of the file containing the nuclear
|
||||
coordinates in xyz format
|
||||
|
||||
@ -13,7 +13,6 @@
|
||||
:PROPERTIES:
|
||||
:header-args: :noweb yes :comments both
|
||||
:END:
|
||||
|
||||
All constants used in the program.
|
||||
|
||||
** Thresholds
|
||||
|
||||
@ -22,6 +22,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Coordinate.t~>>>
|
||||
#+NAME: types
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type bohr
|
||||
@ -62,7 +63,7 @@ type axis = X | Y | Z
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val make : 'a point -> t
|
||||
val make_angstrom : 'a point -> angstrom point
|
||||
val zero : bohr point
|
||||
val zero : bohr point
|
||||
#+end_src
|
||||
|
||||
| ~make~ | Creates a point in atomic units |
|
||||
@ -114,14 +115,15 @@ val ( |+ ) : t -> t -> t
|
||||
val ( |- ) : t -> t -> t
|
||||
#+end_src
|
||||
|
||||
| ~neg~ | Negative of a point |
|
||||
| ~get~ | Extracts the projection of the coordinate on an axis |
|
||||
| ~dot~ | Dot product |
|
||||
| ~norm~ | $\ell{^2}$ norm of the vector |
|
||||
| ~¦.~ | Scales the vector by a constant |
|
||||
| ~¦+~ | Adds two vectors |
|
||||
| ~¦-~ | Subtracts two vectors |
|
||||
| ~neg~ | Negative of a point |
|
||||
| ~get~ | Extracts the projection of the coordinate on an axis |
|
||||
| ~dot~ | Dot product |
|
||||
| ~norm~ | $\ell{^2}$ norm of the vector |
|
||||
| $\vert .$ | Scales the vector by a constant |
|
||||
| $\vert +$ | Adds two vectors |
|
||||
| $\vert -$ | Subtracts two vectors |
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
|
||||
- : Coordinate.t = -1.0000 -2.0000 -3.0000
|
||||
|
||||
@ -31,6 +31,7 @@ open Powers
|
||||
* | ~to_int~ | Returns the $l_{max}$ value of the shell |
|
||||
* | ~to_string~ | Converts the angular momentum into a string |
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* Angular_momentum.of_char 'p';;
|
||||
* - : Angular_momentum.t = P
|
||||
@ -105,6 +106,7 @@ let of_int = function
|
||||
(* | ~n_functions~ | Returns the number of cartesian functions in a shell. |
|
||||
* | ~zkey_array~ | Array of ~Zkey.t~, where each element is a a key associated with the the powers of $x,y,z$. |
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* Angular_momentum.(n_functions D) ;;
|
||||
* - : int = 6
|
||||
@ -204,7 +206,8 @@ let zkey_array a =
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Angular_momentum.(D + P);;
|
||||
* - : Angular_momentum.t = F
|
||||
*
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type
|
||||
*
|
||||
* <<<~Angular_momentum.t~>>>
|
||||
* #+NAME: types *)
|
||||
|
||||
(* [[file:~/QCaml/common/angular_momentum.org::types][types]] *)
|
||||
|
||||
@ -114,7 +114,8 @@ let of_z x =
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.of_int 15;;
|
||||
* - : Bitstring.t =
|
||||
* ++++------------------------------------------------------------
|
||||
@ -201,7 +202,8 @@ let plus_one = function
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.(plus_one (of_int 15));;
|
||||
* - : Bitstring.t =
|
||||
* ----+-----------------------------------------------------------
|
||||
@ -233,7 +235,8 @@ let popcount = function
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.(trailing_zeros (of_int 12));;
|
||||
* - : int = 2
|
||||
*
|
||||
@ -257,7 +260,8 @@ let rec to_list ?(accu=[]) = function
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.(to_list (of_int 45));;
|
||||
* - : int list = [1; 3; 4; 6]
|
||||
* #+end_example *)
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Bitstring.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/bitstring.org::*Type][Type:1]] *)
|
||||
type t
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Charge.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/charge.org::*Type][Type:1]] *)
|
||||
type t
|
||||
|
||||
@ -1,8 +1,8 @@
|
||||
|
||||
|
||||
(* - Short option: in the command line, a dash with a single character
|
||||
(* - <<<Short option>>>: in the command line, a dash with a single character
|
||||
* (ex: =ls -l=)
|
||||
* - Long option: in the command line, two dashes with a word
|
||||
* - <<<Long option>>>: in the command line, two dashes with a word
|
||||
* (ex: =ls --directory=)
|
||||
* - Command-line options can be ~Mandatory~ or ~Optional~
|
||||
* - Documentation of the option is used in the help function
|
||||
@ -11,12 +11,14 @@
|
||||
* (~git --log[=<n>]~) *)
|
||||
|
||||
|
||||
(* [[file:~/QCaml/common/command_line.org::*Type][Type:2]] *)
|
||||
(* [[file:~/QCaml/common/command_line.org::*Types][Types:2]] *)
|
||||
type short_opt = char
|
||||
type long_opt = string
|
||||
type optional = Mandatory | Optional
|
||||
type documentation = string
|
||||
type argument = With_arg of string | Without_arg | With_opt_arg of string
|
||||
type argument = | With_arg of string
|
||||
| Without_arg
|
||||
| With_opt_arg of string
|
||||
|
||||
type description = {
|
||||
short: short_opt ;
|
||||
@ -25,7 +27,7 @@ type description = {
|
||||
doc : documentation ;
|
||||
arg : argument ;
|
||||
}
|
||||
(* Type:2 ends here *)
|
||||
(* Types:2 ends here *)
|
||||
|
||||
(* Mutable attributes
|
||||
*
|
||||
@ -96,6 +98,7 @@ let output_text t =
|
||||
(* Function to build the short description of the command-line
|
||||
* arguments, such as
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* my_program -b <string> [-h] [-u <float>] -x <string> [--]
|
||||
* #+end_example *)
|
||||
@ -120,6 +123,7 @@ let output_short x =
|
||||
(* Function to build the long description of the command-line
|
||||
* arguments, such as
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* -x --xyz=<string> Name of the file containing the nuclear
|
||||
* coordinates in xyz format
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
(* Type
|
||||
(* Types
|
||||
*
|
||||
* #+NAME:type *)
|
||||
|
||||
@ -7,7 +7,9 @@ type short_opt = char
|
||||
type long_opt = string
|
||||
type optional = Mandatory | Optional
|
||||
type documentation = string
|
||||
type argument = With_arg of string | Without_arg | With_opt_arg of string
|
||||
type argument = | With_arg of string
|
||||
| Without_arg
|
||||
| With_opt_arg of string
|
||||
|
||||
type description = {
|
||||
short: short_opt ;
|
||||
|
||||
@ -53,14 +53,15 @@ let angstrom_to_bohr { x ; y ; z } =
|
||||
|
||||
|
||||
|
||||
(* | ~neg~ | Negative of a point |
|
||||
* | ~get~ | Extracts the projection of the coordinate on an axis |
|
||||
* | ~dot~ | Dot product |
|
||||
* | ~norm~ | $\ell{^2}$ norm of the vector |
|
||||
* | ~¦.~ | Scales the vector by a constant |
|
||||
* | ~¦+~ | Adds two vectors |
|
||||
* | ~¦-~ | Subtracts two vectors |
|
||||
(* | ~neg~ | Negative of a point |
|
||||
* | ~get~ | Extracts the projection of the coordinate on an axis |
|
||||
* | ~dot~ | Dot product |
|
||||
* | ~norm~ | $\ell{^2}$ norm of the vector |
|
||||
* | $\vert .$ | Scales the vector by a constant |
|
||||
* | $\vert +$ | Adds two vectors |
|
||||
* | $\vert -$ | Subtracts two vectors |
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
|
||||
* - : Coordinate.t = -1.0000 -2.0000 -3.0000
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type
|
||||
*
|
||||
* <<<~Coordinate.t~>>>
|
||||
* #+NAME: types *)
|
||||
|
||||
(* [[file:~/QCaml/common/coordinate.org::types][types]] *)
|
||||
@ -25,7 +26,7 @@ type axis = X | Y | Z
|
||||
(* [[file:~/QCaml/common/coordinate.org::*Creation][Creation:1]] *)
|
||||
val make : 'a point -> t
|
||||
val make_angstrom : 'a point -> angstrom point
|
||||
val zero : bohr point
|
||||
val zero : bohr point
|
||||
(* Creation:1 ends here *)
|
||||
|
||||
(* Conversion *)
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Non_negative_float.t~>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/non_negative_float.org::*Type][Type:1]] *)
|
||||
type t = private float
|
||||
|
||||
@ -8,13 +8,14 @@ type t = {
|
||||
x : int ;
|
||||
y : int ;
|
||||
z : int ;
|
||||
tot : int ;
|
||||
tot : int ;
|
||||
}
|
||||
(* Type:2 ends here *)
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Powers.of_int_tuple (2,3,1);;
|
||||
* - : Powers.t = x^2 + y^3 + z^1
|
||||
*
|
||||
@ -24,9 +25,9 @@ type t = {
|
||||
|
||||
|
||||
(* [[file:~/QCaml/common/powers.org::*Conversions][Conversions:2]] *)
|
||||
let of_int_tuple t =
|
||||
let of_int_tuple t =
|
||||
let result =
|
||||
match t with
|
||||
match t with
|
||||
| (x,y,z) -> { x ; y ; z ; tot=x+y+z }
|
||||
in
|
||||
if result.x < 0 ||
|
||||
@ -46,6 +47,7 @@ let to_int_tuple { x ; y ; z ; _ } = (x,y,z)
|
||||
* | ~incr~ | Returns a new ~Powers.t~ with the power on the given axis incremented |
|
||||
* | ~decr~ | Returns a new ~Powers.t~ with the power on the given axis decremented. As opposed to ~of_int_tuple~, the values may become negative|
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* Powers.get Coordinate.Y (Powers.of_int_tuple (2,3,1));;
|
||||
* - : int = 3
|
||||
|
||||
@ -1,12 +1,13 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Powers.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/powers.org::*Type][Type:1]] *)
|
||||
type t = private {
|
||||
x : int ;
|
||||
y : int ;
|
||||
z : int ;
|
||||
tot : int ;
|
||||
tot : int ;
|
||||
}
|
||||
(* Type:1 ends here *)
|
||||
|
||||
@ -23,7 +24,7 @@ val to_int_tuple : t -> int * int * int
|
||||
|
||||
(* [[file:~/QCaml/common/powers.org::*Operations][Operations:1]] *)
|
||||
val get : Coordinate.axis -> t -> int
|
||||
val incr : Coordinate.axis -> t -> t
|
||||
val incr : Coordinate.axis -> t -> t
|
||||
val decr : Coordinate.axis -> t -> t
|
||||
(* Operations:1 ends here *)
|
||||
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Range.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/range.org::*Type][Type:1]] *)
|
||||
type t
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Spin.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/spin.org::*Type][Type:1]] *)
|
||||
type t = Alfa | Beta
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* [[file:~/QCaml/common/util.org::*Erf][Erf:3]] *)
|
||||
external erf_float : float -> float = "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
external erf_float : float -> float
|
||||
= "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
(* Erf:3 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Erfc][Erfc:3]] *)
|
||||
@ -7,7 +8,8 @@ external erfc_float : float -> float = "erfc_float_bytecode" "erfc_float" [@@unb
|
||||
(* Erfc:3 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Gamma][Gamma:3]] *)
|
||||
external gamma_float : float -> float = "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
external gamma_float : float -> float
|
||||
= "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
(* Gamma:3 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Popcnt][Popcnt:3]] *)
|
||||
@ -362,6 +364,7 @@ let stream_fold f init stream =
|
||||
* | ~pp_float_2darray_size~ | Printer for matrices with size |
|
||||
* | ~pp_bitstring~ | Printer for bit strings (used by ~Bitstring~ module) |
|
||||
*
|
||||
* Example:
|
||||
* #+begin_example
|
||||
* pp_float_array_size:
|
||||
* [ 6: 1.000000 1.732051 1.732051 1.000000 1.732051 1.000000 ]
|
||||
|
||||
@ -1,13 +1,16 @@
|
||||
(* [[file:~/QCaml/common/util.org::*Erf][Erf:2]] *)
|
||||
external erf_float : float -> float = "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
external erf_float : float -> float
|
||||
= "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
(* Erf:2 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Erfc][Erfc:2]] *)
|
||||
external erfc_float : float -> float = "erfc_float_bytecode" "erfc_float" [@@unboxed] [@@noalloc]
|
||||
external erfc_float : float -> float
|
||||
= "erfc_float_bytecode" "erfc_float" [@@unboxed] [@@noalloc]
|
||||
(* Erfc:2 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Gamma][Gamma:2]] *)
|
||||
external gamma_float : float -> float = "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
external gamma_float : float -> float
|
||||
= "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
(* Gamma:2 ends here *)
|
||||
|
||||
(* [[file:~/QCaml/common/util.org::*Popcnt][Popcnt:2]] *)
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Types *)
|
||||
|
||||
(* Types
|
||||
*
|
||||
* <<<~Zkey.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/zkey.org::*Types][Types:1]] *)
|
||||
type t
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
(* Type *)
|
||||
|
||||
(* Type
|
||||
*
|
||||
* <<<~Zmap.t~>>> *)
|
||||
|
||||
(* [[file:~/QCaml/common/zmap.org::*Type][Type:1]] *)
|
||||
include module type of Hashtbl.Make(Zkey)
|
||||
|
||||
@ -16,6 +16,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Non_negative_float.t~>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t = private float
|
||||
#+end_src
|
||||
|
||||
@ -7,34 +7,35 @@
|
||||
(setq ml (concat lib name ".ml"))
|
||||
(setq test-ml (concat testdir name ".ml"))
|
||||
(org-babel-tangle)
|
||||
#+end_src
|
||||
#+end_src
|
||||
|
||||
* Powers
|
||||
:PROPERTIES:
|
||||
:header-args: :noweb yes :comments both
|
||||
:END:
|
||||
|
||||
Contains powers of x, y and z describing the polynomials in atomic basis sets.
|
||||
Contains powers of $x$, $y$ and $z$ describing the polynomials in atomic basis sets.
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Powers.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t = private {
|
||||
x : int ;
|
||||
y : int ;
|
||||
z : int ;
|
||||
tot : int ;
|
||||
tot : int ;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
~tot~ always contains ~x+y+z~.
|
||||
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
type t = {
|
||||
x : int ;
|
||||
y : int ;
|
||||
z : int ;
|
||||
tot : int ;
|
||||
tot : int ;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -42,9 +43,10 @@ type t = {
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val of_int_tuple : int * int * int -> t
|
||||
val to_int_tuple : t -> int * int * int
|
||||
val to_int_tuple : t -> int * int * int
|
||||
#+end_src
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Powers.of_int_tuple (2,3,1);;
|
||||
- : Powers.t = x^2 + y^3 + z^1
|
||||
@ -54,9 +56,9 @@ Powers.(to_int_tuple (of_int_tuple (2,3,1)));;
|
||||
#+end_example
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
let of_int_tuple t =
|
||||
let of_int_tuple t =
|
||||
let result =
|
||||
match t with
|
||||
match t with
|
||||
| (x,y,z) -> { x ; y ; z ; tot=x+y+z }
|
||||
in
|
||||
if result.x < 0 ||
|
||||
@ -67,14 +69,14 @@ let of_int_tuple t =
|
||||
result
|
||||
|
||||
|
||||
let to_int_tuple { x ; y ; z ; _ } = (x,y,z)
|
||||
let to_int_tuple { x ; y ; z ; _ } = (x,y,z)
|
||||
#+end_src
|
||||
|
||||
** Operations
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
val get : Coordinate.axis -> t -> int
|
||||
val incr : Coordinate.axis -> t -> t
|
||||
val incr : Coordinate.axis -> t -> t
|
||||
val decr : Coordinate.axis -> t -> t
|
||||
#+end_src
|
||||
|
||||
@ -82,6 +84,7 @@ val decr : Coordinate.axis -> t -> t
|
||||
| ~incr~ | Returns a new ~Powers.t~ with the power on the given axis incremented |
|
||||
| ~decr~ | Returns a new ~Powers.t~ with the power on the given axis decremented. As opposed to ~of_int_tuple~, the values may become negative|
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Powers.get Coordinate.Y (Powers.of_int_tuple (2,3,1));;
|
||||
- : int = 3
|
||||
|
||||
@ -24,6 +24,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Range.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t
|
||||
#+end_src
|
||||
|
||||
@ -18,6 +18,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Spin.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t = Alfa | Beta
|
||||
#+end_src
|
||||
|
||||
@ -19,7 +19,8 @@ check_bool "of_z" true (one_x = (of_z (Z.of_int x)));
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.(shift_left (of_int 15) 2);;
|
||||
* - : Bitstring.t =
|
||||
* --++++----------------------------------------------------------
|
||||
@ -59,7 +60,8 @@ check_bool "testbit6" false (testbit (of_z (Z.of_int 8)) 4);
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.(logor (of_int 15) (of_int 73));;
|
||||
* - : Bitstring.t =
|
||||
* ++++--+---------------------------------------------------------
|
||||
@ -90,7 +92,8 @@ check_bool "to_list" true ([ 1 ; 3 ; 4 ; 6 ] = (to_list (of_int 45)));
|
||||
|
||||
|
||||
|
||||
(* #+begin_example
|
||||
(* Example:
|
||||
* #+begin_example
|
||||
* Bitstring.permutations 2 4;;
|
||||
* - : Bitstring.t list =
|
||||
* [++--------------------------------------------------------------;
|
||||
|
||||
@ -53,11 +53,13 @@ CAMLprim double erf_float(double x) {
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
external erf_float : float -> float = "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
external erf_float : float -> float
|
||||
= "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
external erf_float : float -> float = "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
external erf_float : float -> float
|
||||
= "erf_float_bytecode" "erf_float" [@@unboxed] [@@noalloc]
|
||||
#+end_src
|
||||
|
||||
*** Erfc
|
||||
@ -73,7 +75,8 @@ CAMLprim double erfc_float(double x) {
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
external erfc_float : float -> float = "erfc_float_bytecode" "erfc_float" [@@unboxed] [@@noalloc]
|
||||
external erfc_float : float -> float
|
||||
= "erfc_float_bytecode" "erfc_float" [@@unboxed] [@@noalloc]
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
@ -94,11 +97,13 @@ CAMLprim double gamma_float(double x) {
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
external gamma_float : float -> float = "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
external gamma_float : float -> float
|
||||
= "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
#+end_src
|
||||
|
||||
#+begin_src ocaml :tangle (eval ml) :exports none
|
||||
external gamma_float : float -> float = "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
external gamma_float : float -> float
|
||||
= "gamma_float_bytecode" "gamma_float" [@@unboxed] [@@noalloc]
|
||||
#+end_src
|
||||
|
||||
*** Popcnt
|
||||
@ -627,6 +632,7 @@ val pp_bitstring : int -> Format.formatter -> Z.t -> unit
|
||||
| ~pp_float_2darray_size~ | Printer for matrices with size |
|
||||
| ~pp_bitstring~ | Printer for bit strings (used by ~Bitstring~ module) |
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
pp_float_array_size:
|
||||
[ 6: 1.000000 1.732051 1.732051 1.000000 1.732051 1.000000 ]
|
||||
|
||||
@ -21,6 +21,7 @@
|
||||
The small integers x, y and z are stored compactly in this 126-bits
|
||||
space:
|
||||
|
||||
Example:
|
||||
#+begin_example
|
||||
Left Right
|
||||
3 [--------------------------------------------------------------] [------------------|---------------|---------------|---------------]
|
||||
@ -41,6 +42,7 @@
|
||||
|
||||
** Types
|
||||
|
||||
<<<~Zkey.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
type t
|
||||
|
||||
|
||||
@ -18,6 +18,7 @@
|
||||
|
||||
** Type
|
||||
|
||||
<<<~Zmap.t~>>>
|
||||
#+begin_src ocaml :tangle (eval mli)
|
||||
include module type of Hashtbl.Make(Zkey)
|
||||
#+end_src
|
||||
|
||||
187
docs/ao.html
187
docs/ao.html
@ -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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-28 Thu 00:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
// @license-end
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
org_html_manager.set("LOCAL_TOC", "1");
|
||||
org_html_manager.set("VIEW_BUTTONS", "0");
|
||||
org_html_manager.set("MOUSE_HINT", "underline");
|
||||
org_html_manager.set("FIXED_TOC", "0");
|
||||
org_html_manager.set("TOC", "1");
|
||||
org_html_manager.set("VIEW", "info");
|
||||
org_html_manager.setup(); // activate after the parameters are set
|
||||
/*]]>*///-->
|
||||
// @license-end
|
||||
</script>
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -255,38 +272,43 @@
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org372d71d">1. Gaussian basis</a>
|
||||
<li><a href="#org10034f2">1. Summary</a></li>
|
||||
<li><a href="#org5474da5">2. Gaussian basis</a>
|
||||
<ul>
|
||||
<li><a href="#org569cf0d">1.1. Type</a></li>
|
||||
<li><a href="#org1cc0115">1.2. Access</a></li>
|
||||
<li><a href="#org8d029c7">1.3. Computation</a></li>
|
||||
<li><a href="#orge9b9a74">1.4. Creation</a></li>
|
||||
<li><a href="#orgd376854">1.5. Printers</a></li>
|
||||
<li><a href="#org7b7dfc2">2.1. Type</a></li>
|
||||
<li><a href="#org9115219">2.2. Access</a></li>
|
||||
<li><a href="#org7028216">2.3. Computation</a></li>
|
||||
<li><a href="#org1f24daa">2.4. Creation</a></li>
|
||||
<li><a href="#orge8bdd89">2.5. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0efb0c2">2. Basis</a>
|
||||
<li><a href="#org6b9a069">3. Basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc56091">2.1. Dimensions   <span class="tag"><span class="noexports">noexports</span></span></a></li>
|
||||
<li><a href="#orga0a6bd2">2.2. Polymorphic types</a></li>
|
||||
<li><a href="#orgf9a3143">2.3. Types</a></li>
|
||||
<li><a href="#org1a171c4">2.4. Conversions</a></li>
|
||||
<li><a href="#org3f1b82a">2.5. Access</a></li>
|
||||
<li><a href="#org2155877">2.6. Printers</a></li>
|
||||
<li><a href="#org68c3519">3.1. Polymorphic types</a></li>
|
||||
<li><a href="#org5764372">3.2. Types</a></li>
|
||||
<li><a href="#org6ea365f">3.3. Conversions</a></li>
|
||||
<li><a href="#org867b16c">3.4. Access</a></li>
|
||||
<li><a href="#orgf5a488a">3.5. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org60f1a39"><span class="org-string">"Atomic basis set"</span>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org372d71d" class="outline-2">
|
||||
<h2 id="org372d71d"><span class="section-number-2">1</span> Gaussian basis</h2>
|
||||
<div id="outline-container-org10034f2" class="outline-2">
|
||||
<h2 id="org10034f2"><span class="section-number-2">1</span> Summary</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This modules contains the data structures used to characterize the
|
||||
atomic basis set.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5474da5" class="outline-2">
|
||||
<h2 id="org5474da5"><span class="section-number-2">2</span> Gaussian basis</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Data structure for Gaussian Atomic Orbitals:
|
||||
</p>
|
||||
|
||||
@ -297,19 +319,19 @@ Data structure for Gaussian Atomic Orbitals:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
where the polynomial $P<sub>Ai</sub> and the Gaussian part are both centered on
|
||||
where the polynomial \(P_i\) and the Gaussian part are both centered on
|
||||
nucleus \(A\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org569cf0d" class="outline-3">
|
||||
<h3 id="org569cf0d"><span class="section-number-3">1.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div id="outline-container-org7b7dfc2" class="outline-3">
|
||||
<h3 id="org7b7dfc2"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<a id="org99abab3"><code>Gaussian_basis.t</code></a>
|
||||
<a id="org8bd4ea5"><code>Gaussian_basis.t</code></a>
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgfe8c01d"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||
<pre class="src src-ocaml" id="org5bf215b"><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">Linear_algebra</span>
|
||||
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Gaussian_integrals</span>
|
||||
@ -321,9 +343,9 @@ nucleus \(A\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cc0115" class="outline-3">
|
||||
<h3 id="org1cc0115"><span class="section-number-3">1.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div id="outline-container-org9115219" class="outline-3">
|
||||
<h3 id="org9115219"><span class="section-number-3">2.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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">Gaussian.Basis.</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
|
||||
@ -413,11 +435,13 @@ nucleus \(A\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d029c7" class="outline-3">
|
||||
<h3 id="org8d029c7"><span class="section-number-3">1.3</span> Computation</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-org7028216" class="outline-3">
|
||||
<h3 id="org7028216"><span class="section-number-3">2.3</span> Computation</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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> <span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-module">Vector.</span>t
|
||||
<pre class="src src-ocaml"><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>
|
||||
<span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <span class="org-tuareg-font-lock-module">Vector.</span>t
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -439,14 +463,15 @@ nucleus \(A\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9b9a74" class="outline-3">
|
||||
<h3 id="orge9b9a74"><span class="section-number-3">1.4</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div id="outline-container-org1f24daa" class="outline-3">
|
||||
<h3 id="org1f24daa"><span class="section-number-3">2.4</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">basis</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Gaussian.Basis.</span>t <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-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
<span class="org-tuareg-font-lock-module">Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span>
|
||||
t
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -463,16 +488,19 @@ Defaults:
|
||||
<li><code>cartesian</code> : <code>false</code></li>
|
||||
</ul>
|
||||
|
||||
<pre class="example" id="org3eab3c8">
|
||||
<p>
|
||||
Example:
|
||||
</p>
|
||||
<pre class="example" id="orgb9ea620">
|
||||
let b = Ao.Basis_gaussian.make ~basis nuclei ;;
|
||||
val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd376854" class="outline-3">
|
||||
<h3 id="orgd376854"><span class="section-number-3">1.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div id="outline-container-orge8bdd89" class="outline-3">
|
||||
<h3 id="orge8bdd89"><span class="section-number-3">2.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<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>
|
||||
@ -481,23 +509,22 @@ val b : Ao.Basis_gaussian.t = Gaussian Basis, spherical, 15 AOs
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0efb0c2" class="outline-2">
|
||||
<h2 id="org0efb0c2"><span class="section-number-2">2</span> Basis</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div id="outline-container-org6b9a069" class="outline-2">
|
||||
<h2 id="org6b9a069"><span class="section-number-2">3</span> Basis</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Data structure for Atomic Orbitals.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc56091" class="outline-3">
|
||||
<h3 id="orgfc56091"><span class="section-number-3">2.1</span> Dimensions   <span class="tag"><span class="noexports">noexports</span></span></h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0a6bd2" class="outline-3">
|
||||
<h3 id="orga0a6bd2"><span class="section-number-3">2.2</span> Polymorphic types</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div id="outline-container-org68c3519" class="outline-3">
|
||||
<h3 id="org68c3519"><span class="section-number-3">3.1</span> Polymorphic types</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<a id="org221aabc"><code>Basis.t</code></a>
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org7556cac"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<pre class="src src-ocaml" id="org7f2805d"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Unknown</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Gaussian</span> <span class="org-keyword">of</span> <span class="org-tuareg-font-lock-module">Basis_gaussian.</span>t
|
||||
</pre>
|
||||
@ -505,9 +532,12 @@ Data structure for Atomic Orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9a3143" class="outline-3">
|
||||
<h3 id="orgf9a3143"><span class="section-number-3">2.3</span> Types</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div id="outline-container-org5764372" class="outline-3">
|
||||
<h3 id="org5764372"><span class="section-number-3">3.2</span> Types</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
<a id="orgaf9bd07"><code>Basis.t</code></a>
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><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
|
||||
@ -521,13 +551,17 @@ Data structure for Atomic Orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a171c4" class="outline-3">
|
||||
<h3 id="org1a171c4"><span class="section-number-3">2.4</span> Conversions</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div id="outline-container-org6ea365f" class="outline-3">
|
||||
<h3 id="org6ea365f"><span class="section-number-3">3.3</span> Conversions</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<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
|
||||
<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>
|
||||
|
||||
@ -556,16 +590,19 @@ Defaults:
|
||||
<li><code>cartesian</code> : <code>false</code></li>
|
||||
</ul>
|
||||
|
||||
<pre class="example" id="orgd1e8c0c">
|
||||
<p>
|
||||
Example:
|
||||
</p>
|
||||
<pre class="example" id="org65a225c">
|
||||
let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
|
||||
val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f1b82a" class="outline-3">
|
||||
<h3 id="org3f1b82a"><span class="section-number-3">2.5</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<div id="outline-container-org867b16c" class="outline-3">
|
||||
<h3 id="org867b16c"><span class="section-number-3">3.4</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<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
|
||||
@ -662,9 +699,9 @@ val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2155877" class="outline-3">
|
||||
<h3 id="org2155877"><span class="section-number-3">2.6</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<div id="outline-container-orgf5a488a" class="outline-3">
|
||||
<h3 id="orgf5a488a"><span class="section-number-3">3.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<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>
|
||||
@ -675,7 +712,7 @@ val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-28 Thu 00:21</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
767
docs/common.html
767
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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-27 Wed 23:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Gaussian</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
// @license-end
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
org_html_manager.set("LOCAL_TOC", "1");
|
||||
org_html_manager.set("VIEW_BUTTONS", "0");
|
||||
org_html_manager.set("MOUSE_HINT", "underline");
|
||||
org_html_manager.set("FIXED_TOC", "0");
|
||||
org_html_manager.set("TOC", "1");
|
||||
org_html_manager.set("VIEW", "info");
|
||||
org_html_manager.setup(); // activate after the parameters are set
|
||||
/*]]>*///-->
|
||||
// @license-end
|
||||
</script>
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -255,42 +272,42 @@
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org493bb5e">1. Atomic shell</a>
|
||||
<li><a href="#orgf3ada33">1. Summmary</a></li>
|
||||
<li><a href="#org7457529">2. Atomic shell</a>
|
||||
<ul>
|
||||
<li><a href="#org8b57b46">1.1. Type</a></li>
|
||||
<li><a href="#org6ce19dc">1.2. Access</a></li>
|
||||
<li><a href="#orgd728205">1.3. Creation</a></li>
|
||||
<li><a href="#orgae3aa50">1.4. Printers</a></li>
|
||||
<li><a href="#org0e4fe4d">2.1. Type</a></li>
|
||||
<li><a href="#orgde1bce4">2.2. Access</a></li>
|
||||
<li><a href="#org24b2b8e">2.3. Creation</a></li>
|
||||
<li><a href="#orge729f26">2.4. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8a46dc">2. Atomic shell pair couple</a>
|
||||
<li><a href="#org8871eba">3. Atomic shell pair couple</a>
|
||||
<ul>
|
||||
<li><a href="#orgda54231">2.1. Type</a></li>
|
||||
<li><a href="#orgce726a0">2.2. Access</a></li>
|
||||
<li><a href="#org9a8f8ee">2.3. Creation</a></li>
|
||||
<li><a href="#org4eb55a5">2.4. Printers</a></li>
|
||||
<li><a href="#org1019362">3.1. Type</a></li>
|
||||
<li><a href="#org2371d45">3.2. Access</a></li>
|
||||
<li><a href="#org9169380">3.3. Creation</a></li>
|
||||
<li><a href="#orgadedc00">3.4. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d5af05">3. Atomic shell pair</a>
|
||||
<li><a href="#org750192c">4. Atomic shell pair</a>
|
||||
<ul>
|
||||
<li><a href="#orgc038806">3.1. Type</a></li>
|
||||
<li><a href="#org66f13a3">3.2. Access</a></li>
|
||||
<li><a href="#orgbe94db4">3.3. Creation</a></li>
|
||||
<li><a href="#org5f9e64f">3.4. Printers</a></li>
|
||||
<li><a href="#org6b2bebd">4.1. Type</a></li>
|
||||
<li><a href="#org0967ce4">4.2. Access</a></li>
|
||||
<li><a href="#org176c31a">4.3. Creation</a></li>
|
||||
<li><a href="#org3f5a744">4.4. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgb7f41e9"><span class="org-string">"Gaussian basis sets"</span>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3ada33" class="outline-2">
|
||||
<h2 id="orgf3ada33"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493bb5e" class="outline-2">
|
||||
<h2 id="org493bb5e"><span class="section-number-2">1</span> Atomic shell</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div id="outline-container-org7457529" class="outline-2">
|
||||
<h2 id="org7457529"><span class="section-number-2">2</span> Atomic shell</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Set of contracted Gaussians differing only by the powers of \(x\), \(y\) and \(z\), with a
|
||||
constant <code>Angular_momentum.t</code>, all centered on the same point.
|
||||
@ -322,9 +339,9 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8b57b46" class="outline-3">
|
||||
<h3 id="org8b57b46"><span class="section-number-3">1.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div id="outline-container-org0e4fe4d" class="outline-3">
|
||||
<h3 id="org0e4fe4d"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
|
||||
@ -334,9 +351,9 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce19dc" class="outline-3">
|
||||
<h3 id="org6ce19dc"><span class="section-number-3">1.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div id="outline-container-orgde1bce4" class="outline-3">
|
||||
<h3 id="orgde1bce4"><span class="section-number-3">2.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ang_mom</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">Angular_momentum.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">center</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
|
||||
@ -412,15 +429,15 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org62fa36c">
|
||||
<pre class="example" id="org37e8ada">
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd728205" class="outline-3">
|
||||
<h3 id="orgd728205"><span class="section-number-3">1.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-org24b2b8e" class="outline-3">
|
||||
<h3 id="org24b2b8e"><span class="section-number-3">2.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">?index</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Contracted_shell.</span>t array <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
|
||||
@ -451,9 +468,9 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae3aa50" class="outline-3">
|
||||
<h3 id="orgae3aa50"><span class="section-number-3">1.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div id="outline-container-orge729f26" class="outline-3">
|
||||
<h3 id="orge729f26"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -462,9 +479,9 @@ particular powers of \(x,y,z\) (<code>PrimitiveShell.norm_coef_scale</code>)</li
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8a46dc" class="outline-2">
|
||||
<h2 id="orgb8a46dc"><span class="section-number-2">2</span> Atomic shell pair couple</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div id="outline-container-org8871eba" class="outline-2">
|
||||
<h2 id="org8871eba"><span class="section-number-2">3</span> Atomic shell pair couple</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
An atomic shell pair couple is the cartesian product between two sets of functions, one
|
||||
set over electron one and one set over electron two. Both sets are atomic shell
|
||||
@ -479,9 +496,9 @@ acting on different electrons, since they will be coupled by a two-electron oper
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgda54231" class="outline-3">
|
||||
<h3 id="orgda54231"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div id="outline-container-org1019362" class="outline-3">
|
||||
<h3 id="org1019362"><span class="section-number-3">3.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
|
||||
@ -491,9 +508,9 @@ acting on different electrons, since they will be coupled by a two-electron oper
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce726a0" class="outline-3">
|
||||
<h3 id="orgce726a0"><span class="section-number-3">2.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div id="outline-container-org2371d45" class="outline-3">
|
||||
<h3 id="org2371d45"><span class="section-number-3">3.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">ang_mom</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">Angular_momentum.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_a</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">Atomic_shell.</span>t
|
||||
@ -577,9 +594,9 @@ acting on different electrons, since they will be coupled by a two-electron oper
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a8f8ee" class="outline-3">
|
||||
<h3 id="org9a8f8ee"><span class="section-number-3">2.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div id="outline-container-org9169380" class="outline-3">
|
||||
<h3 id="org9169380"><span class="section-number-3">3.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">?cutoff</span><span class="org-tuareg-font-lock-operator">:</span>float <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell_pair.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
|
||||
</pre>
|
||||
@ -604,15 +621,15 @@ Default cutoff is \(\epsilon\).
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org2b8686b">
|
||||
<pre class="example" id="org6444454">
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eb55a5" class="outline-3">
|
||||
<h3 id="org4eb55a5"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div id="outline-container-orgadedc00" class="outline-3">
|
||||
<h3 id="orgadedc00"><span class="section-number-3">3.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -621,9 +638,9 @@ Default cutoff is \(\epsilon\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d5af05" class="outline-2">
|
||||
<h2 id="org9d5af05"><span class="section-number-2">3</span> Atomic shell pair</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div id="outline-container-org750192c" class="outline-2">
|
||||
<h2 id="org750192c"><span class="section-number-2">4</span> Atomic shell pair</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Data structure to represent pairs of atomic shells. The products of
|
||||
functions in the shell pair are one-electron functions.
|
||||
@ -634,9 +651,9 @@ An atomic shell pair is an array of pairs of contracted shells.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc038806" class="outline-3">
|
||||
<h3 id="orgc038806"><span class="section-number-3">3.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<div id="outline-container-org6b2bebd" class="outline-3">
|
||||
<h3 id="org6b2bebd"><span class="section-number-3">4.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
|
||||
@ -646,9 +663,9 @@ An atomic shell pair is an array of pairs of contracted shells.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66f13a3" class="outline-3">
|
||||
<h3 id="org66f13a3"><span class="section-number-3">3.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<div id="outline-container-org0967ce4" class="outline-3">
|
||||
<h3 id="org0967ce4"><span class="section-number-3">4.2</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_a</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">Atomic_shell.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">atomic_shell_b</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">Atomic_shell.</span>t
|
||||
@ -714,9 +731,9 @@ An atomic shell pair is an array of pairs of contracted shells.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe94db4" class="outline-3">
|
||||
<h3 id="orgbe94db4"><span class="section-number-3">3.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<div id="outline-container-org176c31a" class="outline-3">
|
||||
<h3 id="org176c31a"><span class="section-number-3">4.3</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">?cutoff</span><span class="org-tuareg-font-lock-operator">:</span>float <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Atomic_shell.</span>t <span class="org-tuareg-font-lock-operator">-></span> t option
|
||||
</pre>
|
||||
@ -748,9 +765,9 @@ If an atomic shell pair is not significant, sets the value to <code>None</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f9e64f" class="outline-3">
|
||||
<h3 id="org5f9e64f"><span class="section-number-3">3.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<div id="outline-container-org3f5a744" class="outline-3">
|
||||
<h3 id="org3f5a744"><span class="section-number-3">4.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -761,7 +778,7 @@ If an atomic shell pair is not significant, sets the value to <code>None</code>.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-27 Wed 23:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Gaussian integrals</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
// @license-end
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
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|
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// @license-end
|
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|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -229,14 +246,22 @@
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">Gaussian integrals</h1>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org2519248"><span class="org-string">"Integrals on the Gaussian basis sets"</span>
|
||||
</pre>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4d21a1">1. Summmary</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4d21a1" class="outline-2">
|
||||
<h2 id="orge4d21a1"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -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>
|
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<!-- 2021-01-08 Fri 23:16 -->
|
||||
<!-- 2021-01-27 Wed 23:36 -->
|
||||
<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>QCaml documentation</title>
|
||||
@ -193,12 +193,29 @@
|
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.org-svg { width: 90%; }
|
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/*]]>*/-->
|
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|
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<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
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<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
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<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
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<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
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<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
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|
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<script type="text/javascript" src="org-info.js">
|
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// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
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// @license-end
|
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</script>
|
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|
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<script type="text/javascript">
|
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// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
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org_html_manager.set("LINK_UP", "");
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|
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|
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// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
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<!--/*--><![CDATA[/*><!--*/
|
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@ -223,24 +240,20 @@
|
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|
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</head>
|
||||
<body>
|
||||
<div id="content">
|
||||
<div id="org-div-home-and-up">
|
||||
<a accesskey="h" href=""> UP </a>
|
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|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
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</div><div id="content">
|
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<h1 class="title">QCaml documentation</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5057d67">1. Documentation of Modules</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="orga362751" class="figure">
|
||||
<p><img src="./chamo_bg.png" alt="chamo_bg.png" />
|
||||
<div id="orgde12e86" class="figure">
|
||||
<p><img src="./chamo_bg.png" alt="chamo_bg.png" width="400px" />
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<p>
|
||||
QCaml is an OCaml library for writing quantum chemistry codes.
|
||||
QCaml is an OCaml library for writing quantum chemistry codes.
|
||||
It is written using literate programming with org-mode.
|
||||
</p>
|
||||
|
||||
@ -259,9 +272,11 @@ This loads all the sub-libraries provided with QCaml, and installs
|
||||
the pretty printers.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org5057d67" class="outline-2">
|
||||
<h2 id="org5057d67"><span class="section-number-2">1</span> Documentation of Modules</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
|
||||
<p>
|
||||
<b>List of modules</b>
|
||||
</p>
|
||||
|
||||
<ul class="org-ul">
|
||||
<li><a href="./ao.html">Ao</a></li>
|
||||
<li><a href="./common.html">Common</a></li>
|
||||
@ -277,11 +292,9 @@ the pretty printers.
|
||||
<li><a href="./top.html">Top</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-08 Fri 23:16</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:36</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: QCaml documentation
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
#+ATTR_HTML: :width 400px
|
||||
[[./chamo_bg.png]]
|
||||
|
||||
QCaml is an OCaml library for writing quantum chemistry codes.
|
||||
|
||||
QCaml is an OCaml library for writing quantum chemistry codes.
|
||||
It is written using literate programming with org-mode.
|
||||
|
||||
To use it interactively in the top level or in a Jupyter or org-mode
|
||||
@ -15,13 +16,14 @@
|
||||
|
||||
This loads all the sub-libraries provided with QCaml, and installs
|
||||
the pretty printers.
|
||||
|
||||
* Documentation of Modules
|
||||
|
||||
|
||||
*List of modules*
|
||||
|
||||
#+NAME: modules
|
||||
#+begin_src sh :exports none
|
||||
ls ../*/README.org \
|
||||
| cut -d '/' -f 2
|
||||
| cut -d '/' -f 2
|
||||
#+end_src
|
||||
|
||||
#+NAME: list
|
||||
|
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@ -3,7 +3,7 @@
|
||||
"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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<!-- 2021-01-20 Wed 23:52 -->
|
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<!-- 2021-01-27 Wed 23:44 -->
|
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Linear Algebra</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
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</style>
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<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
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<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
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<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
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<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
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<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
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<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
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<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
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|
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<script type="text/javascript" src="org-info.js">
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// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
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</script>
|
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<script type="text/javascript">
|
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// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
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<!--/*--><![CDATA[/*><!--*/
|
||||
@ -229,14 +246,22 @@
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">Linear Algebra</h1>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org3aac483"><span class="org-string">"Linear algebra utilities of QCaml libraries."</span>
|
||||
</pre>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6e14c98">1. Summmary</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e14c98" class="outline-2">
|
||||
<h2 id="org6e14c98"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
87
docs/mo.html
87
docs/mo.html
@ -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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-27 Wed 23:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular orbitals</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
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|
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<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
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|
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|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
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// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
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|
||||
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|
||||
|
||||
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|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
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|
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|
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|
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|
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|
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|
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// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -233,36 +250,36 @@
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1294b69">1. Frozen core</a>
|
||||
<li><a href="#orgdaf938b">1. Summmary</a></li>
|
||||
<li><a href="#org9acb3b3">2. Frozen core</a>
|
||||
<ul>
|
||||
<li><a href="#org6b6a0df">1.1. Type</a></li>
|
||||
<li><a href="#orgd41d207">1.2. Creation</a></li>
|
||||
<li><a href="#org9bc8cb6">1.3. Access</a></li>
|
||||
<li><a href="#orga5ea7e6">1.4. Printers</a></li>
|
||||
<li><a href="#org64a252c">2.1. Type</a></li>
|
||||
<li><a href="#org987723c">2.2. Creation</a></li>
|
||||
<li><a href="#orgc89d6d7">2.3. Access</a></li>
|
||||
<li><a href="#org5c73928">2.4. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org7099c5c"><span class="org-string">"Molecular orbitals"</span>
|
||||
</pre>
|
||||
|
||||
<div id="outline-container-orgdaf938b" class="outline-2">
|
||||
<h2 id="orgdaf938b"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1294b69" class="outline-2">
|
||||
<h2 id="org1294b69"><span class="section-number-2">1</span> Frozen core</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div id="outline-container-org9acb3b3" class="outline-2">
|
||||
<h2 id="org9acb3b3"><span class="section-number-2">2</span> Frozen core</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Defines how the core electrons are frozen, for each atom.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b6a0df" class="outline-3">
|
||||
<h3 id="org6b6a0df"><span class="section-number-3">1.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div id="outline-container-org64a252c" class="outline-3">
|
||||
<h3 id="org64a252c"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgea93a5d"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<pre class="src src-ocaml" id="org92bd127"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">All_electron</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span> Large
|
||||
@ -276,9 +293,9 @@ Defines how the core electrons are frozen, for each atom.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd41d207" class="outline-3">
|
||||
<h3 id="orgd41d207"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div id="outline-container-org987723c" class="outline-3">
|
||||
<h3 id="org987723c"><span class="section-number-3">2.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> kind <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Particles.Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
|
||||
@ -313,7 +330,7 @@ Defines how the core electrons are frozen, for each atom.
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org033fa67">
|
||||
<pre class="example" id="org8539b48">
|
||||
let f = Frozen_core.(make Small nuclei) ;;
|
||||
val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||
|
||||
@ -323,9 +340,9 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc8cb6" class="outline-3">
|
||||
<h3 id="org9bc8cb6"><span class="section-number-3">1.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-orgc89d6d7" class="outline-3">
|
||||
<h3 id="orgc89d6d7"><span class="section-number-3">2.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">num_elec</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">num_mos</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
||||
@ -353,7 +370,7 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org5c22144">
|
||||
<pre class="example" id="org5deb173">
|
||||
Frozen_core.num_elec f ;;
|
||||
- : int = 4
|
||||
|
||||
@ -363,9 +380,9 @@ Frozen_core.num_mos f ;;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5ea7e6" class="outline-3">
|
||||
<h3 id="orga5ea7e6"><span class="section-number-3">1.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div id="outline-container-org5c73928" class="outline-3">
|
||||
<h3 id="org5c73928"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
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<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>
|
||||
@ -376,7 +393,7 @@ Frozen_core.num_mos f ;;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
|
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|
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288
docs/org-info.js
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288
docs/org-info.js
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@ -255,76 +272,76 @@
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<h2>Table of Contents</h2>
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|
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<li><a href="#org775ffd4">1. Electrons</a>
|
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|
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<li><a href="#orgf4a663e">2. Electrons</a>
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<li><a href="#org8d7eb03">1.1. Type</a></li>
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<li><a href="#org828c0b4">1.2. Creation</a></li>
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<li><a href="#org7990560">1.3. Access</a></li>
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<li><a href="#orge31a496">1.4. Printers</a></li>
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<li><a href="#org810810a">1.5. Tests</a></li>
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<li><a href="#org88e7967">2.1. Type</a></li>
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<li><a href="#org376ca80">2.2. Creation</a></li>
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<li><a href="#orgd1d110c">2.3. Access</a></li>
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<li><a href="#org1d2a3d7">2.4. Printers</a></li>
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<li><a href="#org7b61e24">2.5. Tests</a></li>
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<ul>
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<li><a href="#org8abd3f7">2.1. Type</a></li>
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<li><a href="#orgfb1e8c0">2.2. Conversion</a></li>
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<li><a href="#org7920ab5">2.3. Database information</a></li>
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<li><a href="#orgd9e4111">2.4. Printers</a></li>
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<li><a href="#org8889a68">3.1. Type</a></li>
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<li><a href="#orgc639e8c">3.2. Conversion</a></li>
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<li><a href="#org8706da1">3.3. Database information</a></li>
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<li><a href="#org95418b5">3.4. Printers</a></li>
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</li>
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<li><a href="#org683f181">3. Atomic mass</a></li>
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<li><a href="#org69bdfa4">4. Nuclei</a>
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<li><a href="#orgc544cb3">4. Atomic mass</a></li>
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<li><a href="#org0dcc52f">5. Nuclei</a>
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<li><a href="#org0b56536">4.2.2. Parser</a></li>
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<li><a href="#org196ee2a">5.2.1. Lexer</a></li>
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<li><a href="#orgda1a58a">5.2.2. Parser</a></li>
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<li><a href="#org070bc98">4.4. <span class="todo TODO">TODO</span> Query</a></li>
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<li><a href="#org59045e6">4.6. Tests</a></li>
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<li><a href="#org4bc334a">5.3. Conversion</a></li>
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||||
<li><a href="#org36acab9">6.3. Printers</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org5e7fdf1"><span class="org-string">"Information relative to particles (electrons and nuclei)."</span>
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3aa2b1" class="outline-2">
|
||||
<h2 id="orgc3aa2b1"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org775ffd4" class="outline-2">
|
||||
<h2 id="org775ffd4"><span class="section-number-2">1</span> Electrons</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div id="outline-container-orgf4a663e" class="outline-2">
|
||||
<h2 id="orgf4a663e"><span class="section-number-2">2</span> Electrons</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Data structure which contains the number of α and β electrons.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d7eb03" class="outline-3">
|
||||
<h3 id="org8d7eb03"><span class="section-number-3">1.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div id="outline-container-org88e7967" class="outline-3">
|
||||
<h3 id="org88e7967"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org777e0db"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
<pre class="src src-ocaml" id="org380f263"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org828c0b4" class="outline-3">
|
||||
<h3 id="org828c0b4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div id="outline-container-org376ca80" class="outline-3">
|
||||
<h3 id="org376ca80"><span class="section-number-3">2.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||
|
||||
@ -355,16 +372,16 @@ Data structure which contains the number of α and β electrons.
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>of_atoms</code></td>
|
||||
<td class="org-left">Creates the data relative to electrons for a molecular system described by <a href="#orgc195f64"><code>Nuclei.t</code></a> for a given total charge and spin multiplicity.</td>
|
||||
<td class="org-left">Creates the data relative to electrons for a molecular system described by <a href="#org117d80f"><code>Nuclei.t</code></a> for a given total charge and spin multiplicity.</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7990560" class="outline-3">
|
||||
<h3 id="org7990560"><span class="section-number-3">1.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-orgd1d110c" class="outline-3">
|
||||
<h3 id="orgd1d110c"><span class="section-number-3">2.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">charge</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">Charge.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">n_elec</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> int
|
||||
@ -412,9 +429,9 @@ Data structure which contains the number of α and β electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge31a496" class="outline-3">
|
||||
<h3 id="orge31a496"><span class="section-number-3">1.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div id="outline-container-org1d2a3d7" class="outline-3">
|
||||
<h3 id="org1d2a3d7"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -422,24 +439,24 @@ Data structure which contains the number of α and β electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org810810a" class="outline-3">
|
||||
<h3 id="org810810a"><span class="section-number-3">1.5</span> Tests</h3>
|
||||
<div id="outline-container-org7b61e24" class="outline-3">
|
||||
<h3 id="org7b61e24"><span class="section-number-3">2.5</span> Tests</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org192b2be" class="outline-2">
|
||||
<h2 id="org192b2be"><span class="section-number-2">2</span> Element</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div id="outline-container-org918ae65" class="outline-2">
|
||||
<h2 id="org918ae65"><span class="section-number-2">3</span> Element</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Chemical elements.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8abd3f7" class="outline-3">
|
||||
<h3 id="org8abd3f7"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div id="outline-container-org8889a68" class="outline-3">
|
||||
<h3 id="org8889a68"><span class="section-number-3">3.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgc857d0f"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<pre class="src src-ocaml" id="org2343857"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">X</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">H</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">He</span>
|
||||
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Li</span><span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Be</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">B</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">C</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">N</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">O</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">F</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Ne</span>
|
||||
@ -456,9 +473,9 @@ Chemical elements.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb1e8c0" class="outline-3">
|
||||
<h3 id="orgfb1e8c0"><span class="section-number-3">2.2</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div id="outline-container-orgc639e8c" class="outline-3">
|
||||
<h3 id="orgc639e8c"><span class="section-number-3">3.2</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<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_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">to_string</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string
|
||||
@ -518,7 +535,7 @@ Chemical elements.
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org6c6cf9f">
|
||||
<pre class="example" id="orgce999ba">
|
||||
Element.of_string "Fe" ;;
|
||||
- : Element.t = Particles.Element.Fe
|
||||
|
||||
@ -537,9 +554,9 @@ Element.(to_string Fe);;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7920ab5" class="outline-3">
|
||||
<h3 id="org7920ab5"><span class="section-number-3">2.3</span> Database information</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div id="outline-container-org8706da1" class="outline-3">
|
||||
<h3 id="org8706da1"><span class="section-number-3">3.3</span> Database information</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">covalent_radius</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">Non_negative_float.</span>t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">vdw_radius</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">Non_negative_float.</span>t
|
||||
@ -587,9 +604,9 @@ Element.(to_string Fe);;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9e4111" class="outline-3">
|
||||
<h3 id="orgd9e4111"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div id="outline-container-org95418b5" class="outline-3">
|
||||
<h3 id="org95418b5"><span class="section-number-3">3.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp_long</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
|
||||
@ -599,34 +616,34 @@ Element.(to_string Fe);;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org683f181" class="outline-2">
|
||||
<h2 id="org683f181"><span class="section-number-2">3</span> Atomic mass</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div id="outline-container-orgc544cb3" class="outline-2">
|
||||
<h2 id="orgc544cb3"><span class="section-number-2">4</span> Atomic mass</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Atomic mass, a non-negative float.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org7467a2c"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
|
||||
<pre class="src src-ocaml" id="orgb21935a"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69bdfa4" class="outline-2">
|
||||
<h2 id="org69bdfa4"><span class="section-number-2">4</span> Nuclei</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<div id="outline-container-org0dcc52f" class="outline-2">
|
||||
<h2 id="org0dcc52f"><span class="section-number-2">5</span> Nuclei</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd713019" class="outline-3">
|
||||
<h3 id="orgd713019"><span class="section-number-3">4.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<div id="outline-container-org83b7fcb" class="outline-3">
|
||||
<h3 id="org83b7fcb"><span class="section-number-3">5.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
<a id="orgc195f64"><code>Nuclei.t</code></a>
|
||||
<a id="org117d80f"><code>Nuclei.t</code></a>
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgf7c74d8"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
|
||||
<pre class="src src-ocaml" id="org9b85d6c"><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">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-operator">(</span><span class="org-tuareg-font-lock-module">Element.</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> array
|
||||
</pre>
|
||||
@ -634,13 +651,13 @@ Atomic mass, a non-negative float.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bd7221" class="outline-3">
|
||||
<h3 id="org4bd7221"><span class="section-number-3">4.2</span> xyz file lexer/parser</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<div id="outline-container-orgcba845a" class="outline-3">
|
||||
<h3 id="orgcba845a"><span class="section-number-3">5.2</span> xyz file lexer/parser</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org7281519" class="outline-4">
|
||||
<h4 id="org7281519"><span class="section-number-4">4.2.1</span> Lexer</h4>
|
||||
<div class="outline-text-4" id="text-4-2-1">
|
||||
<div id="outline-container-org196ee2a" class="outline-4">
|
||||
<h4 id="org196ee2a"><span class="section-number-4">5.2.1</span> Lexer</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<p>
|
||||
<code>nuclei_lexer.mll</code> contains the description of the lexemes used in
|
||||
an xyz file.
|
||||
@ -692,9 +709,9 @@ rule read_all <span class="org-tuareg-font-lock-operator">=</span> parse
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b56536" class="outline-4">
|
||||
<h4 id="org0b56536"><span class="section-number-4">4.2.2</span> Parser</h4>
|
||||
<div class="outline-text-4" id="text-4-2-2">
|
||||
<div id="outline-container-orgda1a58a" class="outline-4">
|
||||
<h4 id="orgda1a58a"><span class="section-number-4">5.2.2</span> Parser</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<p>
|
||||
<code>xyz_parser.mly</code> parses nuclear coordinates in xyz format.
|
||||
</p>
|
||||
@ -812,9 +829,9 @@ an <code>xyz_file</code> data structure.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5cc2de" class="outline-3">
|
||||
<h3 id="orgf5cc2de"><span class="section-number-3">4.3</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-4-3">
|
||||
<div id="outline-container-org4bc334a" class="outline-3">
|
||||
<h3 id="org4bc334a"><span class="section-number-3">5.3</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<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_xyz_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">to_xyz_string</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> string
|
||||
@ -872,9 +889,9 @@ an <code>xyz_file</code> data structure.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org070bc98" class="outline-3">
|
||||
<h3 id="org070bc98"><span class="section-number-3">4.4</span> <span class="todo TODO">TODO</span> Query</h3>
|
||||
<div class="outline-text-3" id="text-4-4">
|
||||
<div id="outline-container-org259e4f9" class="outline-3">
|
||||
<h3 id="org259e4f9"><span class="section-number-3">5.4</span> <span class="todo TODO">TODO</span> Query</h3>
|
||||
<div class="outline-text-3" id="text-5-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">formula</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-governing">val</span> <span class="org-function-name">repulsion</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
|
||||
@ -922,9 +939,9 @@ an <code>xyz_file</code> data structure.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ab3f3a" class="outline-3">
|
||||
<h3 id="org1ab3f3a"><span class="section-number-3">4.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-4-5">
|
||||
<div id="outline-container-org606af7e" class="outline-3">
|
||||
<h3 id="org606af7e"><span class="section-number-3">5.5</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-5-5">
|
||||
<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>
|
||||
@ -932,32 +949,32 @@ an <code>xyz_file</code> data structure.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59045e6" class="outline-3">
|
||||
<h3 id="org59045e6"><span class="section-number-3">4.6</span> Tests</h3>
|
||||
<div id="outline-container-orgcd3169c" class="outline-3">
|
||||
<h3 id="orgcd3169c"><span class="section-number-3">5.6</span> Tests</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35f99d4" class="outline-2">
|
||||
<h2 id="org35f99d4"><span class="section-number-2">5</span> Z-matrix</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<div id="outline-container-orgf9d75ec" class="outline-2">
|
||||
<h2 id="orgf9d75ec"><span class="section-number-2">6</span> Z-matrix</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Z-matrix representation of nuclear coordinates.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74ef0d8" class="outline-3">
|
||||
<h3 id="org74ef0d8"><span class="section-number-3">5.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<div id="outline-container-org2ee988d" class="outline-3">
|
||||
<h3 id="org2ee988d"><span class="section-number-3">6.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org7111155"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
<pre class="src src-ocaml" id="org2500b30"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b91a4e" class="outline-3">
|
||||
<h3 id="org4b91a4e"><span class="section-number-3">5.2</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<div id="outline-container-org0a2b5eb" class="outline-3">
|
||||
<h3 id="org0a2b5eb"><span class="section-number-3">6.2</span> Conversion</h3>
|
||||
<div class="outline-text-3" id="text-6-2">
|
||||
<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_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">to_xyz</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><span class="org-tuareg-font-lock-module">Element.</span>t <span class="org-tuareg-font-lock-operator">*</span> float <span class="org-tuareg-font-lock-operator">*</span> float <span class="org-tuareg-font-lock-operator">*</span> float<span class="org-tuareg-font-lock-operator">)</span> array
|
||||
@ -991,7 +1008,7 @@ Z-matrix representation of nuclear coordinates.
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org4da0c8d">
|
||||
<pre class="example" id="org4442d9d">
|
||||
let zmt = Zmatrix.of_string "
|
||||
n
|
||||
n 1 nn
|
||||
@ -1036,9 +1053,9 @@ H -0.568803 -0.793910 1.726048"
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbec757c" class="outline-3">
|
||||
<h3 id="orgbec757c"><span class="section-number-3">5.3</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div id="outline-container-org36acab9" class="outline-3">
|
||||
<h3 id="org36acab9"><span class="section-number-3">6.3</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -1049,7 +1066,7 @@ H -0.568803 -0.793910 1.726048"
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-27 Wed 23:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Perturbation</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
// @license-end
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
org_html_manager.set("LOCAL_TOC", "1");
|
||||
org_html_manager.set("VIEW_BUTTONS", "0");
|
||||
org_html_manager.set("MOUSE_HINT", "underline");
|
||||
org_html_manager.set("FIXED_TOC", "0");
|
||||
org_html_manager.set("TOC", "1");
|
||||
org_html_manager.set("VIEW", "info");
|
||||
org_html_manager.setup(); // activate after the parameters are set
|
||||
/*]]>*///-->
|
||||
// @license-end
|
||||
</script>
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -233,32 +250,32 @@
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9499b78">1. MP2</a>
|
||||
<li><a href="#org4e3f766">1. Summmary</a></li>
|
||||
<li><a href="#org8e4d6b3">2. MP2</a>
|
||||
<ul>
|
||||
<li><a href="#org7af70d6">1.1. Type</a></li>
|
||||
<li><a href="#orgc9fb258">1.2. Creation</a></li>
|
||||
<li><a href="#org874a939">1.3. Access</a></li>
|
||||
<li><a href="#org4363bab">1.4. Printers</a></li>
|
||||
<li><a href="#org9eebbb5">1.5. Tests</a></li>
|
||||
<li><a href="#orgafa22a1">2.1. Type</a></li>
|
||||
<li><a href="#org0f17f3c">2.2. Creation</a></li>
|
||||
<li><a href="#org6a18ed1">2.3. Access</a></li>
|
||||
<li><a href="#orgb49bc14">2.4. Printers</a></li>
|
||||
<li><a href="#orgd6b373f">2.5. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="org4748522"><span class="org-string">"Perturbation theory"</span>
|
||||
</pre>
|
||||
|
||||
<div id="outline-container-org4e3f766" class="outline-2">
|
||||
<h2 id="org4e3f766"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9499b78" class="outline-2">
|
||||
<h2 id="org9499b78"><span class="section-number-2">1</span> MP2</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div id="outline-container-org8e4d6b3" class="outline-2">
|
||||
<h2 id="org8e4d6b3"><span class="section-number-2">2</span> MP2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7af70d6" class="outline-3">
|
||||
<h3 id="org7af70d6"><span class="section-number-3">1.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div id="outline-container-orgafa22a1" class="outline-3">
|
||||
<h3 id="orgafa22a1"><span class="section-number-3">2.1</span> Type</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
|
||||
</pre>
|
||||
@ -266,9 +283,9 @@
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9fb258" class="outline-3">
|
||||
<h3 id="orgc9fb258"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<div id="outline-container-org0f17f3c" class="outline-3">
|
||||
<h3 id="org0f17f3c"><span class="section-number-3">2.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
|
||||
</pre>
|
||||
@ -290,7 +307,7 @@
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="orgb08821b">
|
||||
<pre class="example" id="orgb30baf6">
|
||||
let mp2 =
|
||||
Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
|
||||
;;
|
||||
@ -299,9 +316,9 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org874a939" class="outline-3">
|
||||
<h3 id="org874a939"><span class="section-number-3">1.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-org6a18ed1" class="outline-3">
|
||||
<h3 id="org6a18ed1"><span class="section-number-3">2.3</span> Access</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
|
||||
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">mo_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">Mo.Basis.</span>t
|
||||
@ -335,15 +352,15 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<pre class="example" id="org487f614">
|
||||
<pre class="example" id="org02ea73d">
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4363bab" class="outline-3">
|
||||
<h3 id="org4363bab"><span class="section-number-3">1.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div id="outline-container-orgb49bc14" class="outline-3">
|
||||
<h3 id="orgb49bc14"><span class="section-number-3">2.4</span> Printers</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">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>
|
||||
@ -351,14 +368,14 @@ val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eebbb5" class="outline-3">
|
||||
<h3 id="org9eebbb5"><span class="section-number-3">1.5</span> Tests</h3>
|
||||
<div id="outline-container-orgd6b373f" class="outline-3">
|
||||
<h3 id="orgd6b373f"><span class="section-number-3">2.5</span> Tests</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-27 Wed 23:44</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
972
docs/qcaml.css
Normal file
972
docs/qcaml.css
Normal file
@ -0,0 +1,972 @@
|
||||
/* Adapted from worg.css */
|
||||
|
||||
@import url(https://fonts.googleapis.com/css?family=Droid+Sans|Droid+Sans+Mono|Droid+Serif);
|
||||
|
||||
@media all
|
||||
{
|
||||
html {
|
||||
margin: 0;
|
||||
font: .9em/1.6em "Droid Serif", Cambria, Georgia, "DejaVu Serif", serif;
|
||||
background-image: url(/img/org-mode-unicorn-logo-worg.png);
|
||||
background-attachment: fixed;
|
||||
background-position: right bottom;
|
||||
background-repeat: no-repeat;
|
||||
background-color: white;
|
||||
}
|
||||
|
||||
body {
|
||||
font-size: 14pt;
|
||||
line-height: 22pt;
|
||||
color: black;
|
||||
margin-top: 0;
|
||||
}
|
||||
|
||||
body #content {
|
||||
padding-top: 2em;
|
||||
margin: auto;
|
||||
max-width: 70%;
|
||||
background-color: white;
|
||||
}
|
||||
|
||||
body #support {
|
||||
position: fixed;
|
||||
top:0;
|
||||
display:block;
|
||||
font-size: 12pt;
|
||||
right:0pt;
|
||||
text-align: right;
|
||||
padding: .2em 1em;
|
||||
background: #EEE;
|
||||
border-radius: 10px;
|
||||
}
|
||||
|
||||
body .title {
|
||||
margin-left: 0px;
|
||||
font-size: 22pt;
|
||||
}
|
||||
|
||||
#org-div-home-and-up{
|
||||
position: fixed;
|
||||
right: 0.5em;
|
||||
margin-top: 70px;
|
||||
font-family:sans-serif;
|
||||
}
|
||||
|
||||
/* TOC inspired by http://jashkenas.github.com/coffee-script */
|
||||
#table-of-contents {
|
||||
margin-top: 105px;
|
||||
font-size: 10pt;
|
||||
font-family:sans-serif;
|
||||
position: fixed;
|
||||
right: 0em;
|
||||
top: 0em;
|
||||
background: white;
|
||||
line-height: 12pt;
|
||||
text-align: right;
|
||||
box-shadow: 0 0 1em #777777;
|
||||
-webkit-box-shadow: 0 0 1em #777777;
|
||||
-moz-box-shadow: 0 0 1em #777777;
|
||||
-webkit-border-bottom-left-radius: 5px;
|
||||
-moz-border-radius-bottomleft: 5px;
|
||||
/* ensure doesn't flow off the screen when expanded */
|
||||
max-height: 80%;
|
||||
overflow: auto; }
|
||||
#table-of-contents h2 {
|
||||
font-size: 13pt;
|
||||
max-width: 9em;
|
||||
border: 0;
|
||||
font-weight: normal;
|
||||
padding-left: 0.5em;
|
||||
padding-right: 0.5em;
|
||||
padding-top: 0.05em;
|
||||
padding-bottom: 0.05em; }
|
||||
#table-of-contents #text-table-of-contents {
|
||||
display: none;
|
||||
text-align: left; }
|
||||
#table-of-contents:hover #text-table-of-contents {
|
||||
display: block;
|
||||
padding: 0.5em;
|
||||
margin-top: -1.5em; }
|
||||
|
||||
#license {
|
||||
background-color: #eeeeee;
|
||||
}
|
||||
|
||||
h1 {
|
||||
font-size:2.1em;
|
||||
padding:0 0 30px 0;
|
||||
margin-top: 10px;
|
||||
margin-bottom: 10px;
|
||||
margin-right: 7%;
|
||||
color: grey;
|
||||
}
|
||||
|
||||
h2 {
|
||||
font-family:sans-serif;
|
||||
font-size:1.45em;
|
||||
padding:10px 0 10px 0;
|
||||
color: black;
|
||||
border-bottom: 1px solid #ddd;
|
||||
padding-top: 1.5em;
|
||||
}
|
||||
|
||||
.outline-text-2 {
|
||||
margin-left: 0.1em
|
||||
}
|
||||
|
||||
h3 {
|
||||
font-family:sans-serif;
|
||||
font-size:1.3em;
|
||||
color: grey;
|
||||
margin-left: 0.6em;
|
||||
padding-top: 1.5em;
|
||||
}
|
||||
|
||||
/* #A34D32;*/
|
||||
|
||||
|
||||
.outline-text-3 {
|
||||
margin-left: 0.9em;
|
||||
}
|
||||
|
||||
h4 {
|
||||
font-family:sans-serif;
|
||||
font-size:1.2em;
|
||||
margin-left: 1.2em;
|
||||
color: #A5573E;
|
||||
padding-top: 1.5em;
|
||||
}
|
||||
|
||||
.outline-text-4 {
|
||||
margin-left: 1.45em;
|
||||
}
|
||||
|
||||
a {text-decoration: none; font-weight: 400;}
|
||||
a:visited {text-decoration: none; font-weight: 400;}
|
||||
a:hover {text-decoration: underline;}
|
||||
|
||||
.todo {
|
||||
color: #CA0000;
|
||||
}
|
||||
|
||||
.done {
|
||||
color: #006666;
|
||||
}
|
||||
|
||||
.timestamp-kwd {
|
||||
color: #444;
|
||||
}
|
||||
|
||||
.tag {
|
||||
background-color: #ffff;
|
||||
color: #ffff;
|
||||
}
|
||||
|
||||
li {
|
||||
margin: .4em;
|
||||
}
|
||||
|
||||
table {
|
||||
border: 1;
|
||||
border-color: grey;
|
||||
}
|
||||
|
||||
thead {
|
||||
border: 0;
|
||||
}
|
||||
|
||||
tbody {
|
||||
border: 0;
|
||||
}
|
||||
|
||||
tr {
|
||||
border: 0;
|
||||
}
|
||||
|
||||
td {
|
||||
border-left: 0px;
|
||||
border-right: 0px;
|
||||
border-top: 0px;
|
||||
border-bottom: 0px;
|
||||
}
|
||||
|
||||
th {
|
||||
border-left: 0px;
|
||||
border-right: 0px;
|
||||
border-top: 1px solid grey;
|
||||
border-bottom: 1px solid grey;
|
||||
}
|
||||
|
||||
code {
|
||||
font-size: 100%;
|
||||
color: black;
|
||||
padding: 0px 0.2em;
|
||||
}
|
||||
|
||||
img {
|
||||
border: 0;
|
||||
}
|
||||
|
||||
.share img {
|
||||
opacity: .4;
|
||||
-moz-opacity: .4;
|
||||
filter: alpha(opacity=40);
|
||||
}
|
||||
|
||||
.share img:hover {
|
||||
opacity: 1;
|
||||
-moz-opacity: 1;
|
||||
filter: alpha(opacity=100);
|
||||
}
|
||||
|
||||
pre {
|
||||
font-family: Droid Sans Mono, Monaco, Consolas, "Lucida Console", monospace;
|
||||
color: black;
|
||||
font-size: 90%;
|
||||
padding: 0.5em;
|
||||
overflow: auto;
|
||||
border: none;
|
||||
background-color: #f2f2f2;
|
||||
border-radius: 5px;
|
||||
}
|
||||
|
||||
.org-info-box {
|
||||
clear:both;
|
||||
margin-left:auto;
|
||||
margin-right:auto;
|
||||
padding:0.7em;
|
||||
}
|
||||
.org-info-box img {
|
||||
float:left;
|
||||
margin:0em 0.5em 0em 0em;
|
||||
}
|
||||
.org-info-box p {
|
||||
margin:0em;
|
||||
padding:0em;
|
||||
}
|
||||
|
||||
|
||||
.builtin {
|
||||
/* font-lock-builtin-face */
|
||||
color: #f4a460;
|
||||
}
|
||||
.comment {
|
||||
/* font-lock-comment-face */
|
||||
color: #737373;
|
||||
}
|
||||
.comment-delimiter {
|
||||
/* font-lock-comment-delimiter-face */
|
||||
color: #666666;
|
||||
}
|
||||
.constant {
|
||||
/* font-lock-constant-face */
|
||||
color: #db7093;
|
||||
}
|
||||
.doc {
|
||||
/* font-lock-doc-face */
|
||||
color: #b3b3b3;
|
||||
}
|
||||
.function-name {
|
||||
/* font-lock-function-name-face */
|
||||
color: #5f9ea0;
|
||||
}
|
||||
.headline {
|
||||
/* headline-face */
|
||||
color: #ffffff;
|
||||
background-color: #000000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.keyword {
|
||||
/* font-lock-keyword-face */
|
||||
color: #4682b4;
|
||||
}
|
||||
.negation-char {
|
||||
}
|
||||
.regexp-grouping-backslash {
|
||||
}
|
||||
.regexp-grouping-construct {
|
||||
}
|
||||
.string {
|
||||
/* font-lock-string-face */
|
||||
color: #ccc79a;
|
||||
}
|
||||
.todo-comment {
|
||||
/* todo-comment-face */
|
||||
color: #ffffff;
|
||||
background-color: #000000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.variable-name {
|
||||
/* font-lock-variable-name-face */
|
||||
color: #ff6a6a;
|
||||
}
|
||||
.warning {
|
||||
/* font-lock-warning-face */
|
||||
color: #ffffff;
|
||||
background-color: #cd5c5c;
|
||||
font-weight: bold;
|
||||
}
|
||||
.important {
|
||||
/* font-lock-warning-face */
|
||||
background-color: #e3e3f7;
|
||||
}
|
||||
.exercise {
|
||||
/* font-lock-warning-face */
|
||||
background-color: #e3f7e3;
|
||||
}
|
||||
.note {
|
||||
/* font-lock-warning-face */
|
||||
background-color: #f7f7d9;
|
||||
}
|
||||
pre.a {
|
||||
color: inherit;
|
||||
background-color: inherit;
|
||||
font: inherit;
|
||||
text-decoration: inherit;
|
||||
}
|
||||
pre.a:hover {
|
||||
text-decoration: underline;
|
||||
}
|
||||
|
||||
/* Styles for org-info.js */
|
||||
|
||||
.org-info-js_info-navigation
|
||||
{
|
||||
border-style:none;
|
||||
}
|
||||
|
||||
#org-info-js_console-label
|
||||
{
|
||||
font-size:10px;
|
||||
font-weight:bold;
|
||||
white-space:nowrap;
|
||||
}
|
||||
|
||||
.org-info-js_search-highlight
|
||||
{
|
||||
background-color:#ffff00;
|
||||
color:#000000;
|
||||
font-weight:bold;
|
||||
}
|
||||
|
||||
#org-info-js-window
|
||||
{
|
||||
border-bottom:1px solid black;
|
||||
padding-bottom:10px;
|
||||
margin-bottom:10px;
|
||||
}
|
||||
|
||||
|
||||
|
||||
.org-info-search-highlight
|
||||
{
|
||||
background-color:#adefef; /* same color as emacs default */
|
||||
color:#000000;
|
||||
font-weight:bold;
|
||||
}
|
||||
|
||||
.org-bbdb-company {
|
||||
/* bbdb-company */
|
||||
font-style: italic;
|
||||
}
|
||||
.org-bbdb-field-name {
|
||||
}
|
||||
.org-bbdb-field-value {
|
||||
}
|
||||
.org-bbdb-name {
|
||||
/* bbdb-name */
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-bold {
|
||||
/* bold */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-bold-italic {
|
||||
/* bold-italic */
|
||||
font-weight: bold;
|
||||
font-style: italic;
|
||||
}
|
||||
.org-border {
|
||||
/* border */
|
||||
background-color: #000000;
|
||||
}
|
||||
.org-buffer-menu-buffer {
|
||||
/* buffer-menu-buffer */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-builtin {
|
||||
/* font-lock-builtin-face */
|
||||
color: #da70d6;
|
||||
}
|
||||
.org-button {
|
||||
/* button */
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-c-nonbreakable-space {
|
||||
/* c-nonbreakable-space-face */
|
||||
background-color: #ff0000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-calendar-today {
|
||||
/* calendar-today */
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-comment {
|
||||
/* font-lock-comment-face */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-comment-delimiter {
|
||||
/* font-lock-comment-delimiter-face */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-constant {
|
||||
/* font-lock-constant-face */
|
||||
color: #5f9ea0;
|
||||
}
|
||||
.org-cursor {
|
||||
/* cursor */
|
||||
background-color: #000000;
|
||||
}
|
||||
.org-default {
|
||||
/* default */
|
||||
color: #000000;
|
||||
background-color: #ffffff;
|
||||
}
|
||||
.org-diary {
|
||||
/* diary */
|
||||
color: #ff0000;
|
||||
}
|
||||
.org-doc {
|
||||
/* font-lock-doc-face */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.org-escape-glyph {
|
||||
/* escape-glyph */
|
||||
color: #a52a2a;
|
||||
}
|
||||
.org-file-name-shadow {
|
||||
/* file-name-shadow */
|
||||
color: #7f7f7f;
|
||||
}
|
||||
.org-fixed-pitch {
|
||||
}
|
||||
.org-fringe {
|
||||
/* fringe */
|
||||
background-color: #f2f2f2;
|
||||
}
|
||||
.org-function-name {
|
||||
/* font-lock-function-name-face */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-header-line {
|
||||
/* header-line */
|
||||
color: #333333;
|
||||
background-color: #e5e5e5;
|
||||
}
|
||||
.org-help-argument-name {
|
||||
/* help-argument-name */
|
||||
font-style: italic;
|
||||
}
|
||||
.org-highlight {
|
||||
/* highlight */
|
||||
background-color: #b4eeb4;
|
||||
}
|
||||
.org-holiday {
|
||||
/* holiday */
|
||||
background-color: #ffc0cb;
|
||||
}
|
||||
.org-info-header-node {
|
||||
/* info-header-node */
|
||||
color: #a52a2a;
|
||||
font-weight: bold;
|
||||
font-style: italic;
|
||||
}
|
||||
.org-info-header-xref {
|
||||
/* info-header-xref */
|
||||
color: #0000ff;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-info-menu-header {
|
||||
/* info-menu-header */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-info-menu-star {
|
||||
/* info-menu-star */
|
||||
color: #ff0000;
|
||||
}
|
||||
.org-info-node {
|
||||
/* info-node */
|
||||
color: #a52a2a;
|
||||
font-weight: bold;
|
||||
font-style: italic;
|
||||
}
|
||||
.org-info-title-1 {
|
||||
/* info-title-1 */
|
||||
font-size: 172%;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-info-title-2 {
|
||||
/* info-title-2 */
|
||||
font-size: 144%;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-info-title-3 {
|
||||
/* info-title-3 */
|
||||
font-size: 120%;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-info-title-4 {
|
||||
/* info-title-4 */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-info-xref {
|
||||
/* info-xref */
|
||||
color: #0000ff;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-isearch {
|
||||
/* isearch */
|
||||
color: #b0e2ff;
|
||||
background-color: #cd00cd;
|
||||
}
|
||||
.org-italic {
|
||||
/* italic */
|
||||
font-style: italic;
|
||||
}
|
||||
.org-keyword {
|
||||
/* font-lock-keyword-face */
|
||||
color: #a020f0;
|
||||
}
|
||||
.org-lazy-highlight {
|
||||
/* lazy-highlight */
|
||||
background-color: #afeeee;
|
||||
}
|
||||
.org-link {
|
||||
/* link */
|
||||
color: #0000ff;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-link-visited {
|
||||
/* link-visited */
|
||||
color: #8b008b;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-match {
|
||||
/* match */
|
||||
background-color: #ffff00;
|
||||
}
|
||||
.org-menu {
|
||||
}
|
||||
.org-message-cited-text {
|
||||
/* message-cited-text */
|
||||
color: #ff0000;
|
||||
}
|
||||
.org-message-header-cc {
|
||||
/* message-header-cc */
|
||||
color: #191970;
|
||||
}
|
||||
.org-message-header-name {
|
||||
/* message-header-name */
|
||||
color: #6495ed;
|
||||
}
|
||||
.org-message-header-newsgroups {
|
||||
/* message-header-newsgroups */
|
||||
color: #00008b;
|
||||
font-weight: bold;
|
||||
font-style: italic;
|
||||
}
|
||||
.org-message-header-other {
|
||||
/* message-header-other */
|
||||
color: #4682b4;
|
||||
}
|
||||
.org-message-header-subject {
|
||||
/* message-header-subject */
|
||||
color: #000080;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-message-header-to {
|
||||
/* message-header-to */
|
||||
color: #191970;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-message-header-xheader {
|
||||
/* message-header-xheader */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-message-mml {
|
||||
/* message-mml */
|
||||
color: #228b22;
|
||||
}
|
||||
.org-message-separator {
|
||||
/* message-separator */
|
||||
color: #a52a2a;
|
||||
}
|
||||
.org-minibuffer-prompt {
|
||||
/* minibuffer-prompt */
|
||||
color: #0000cd;
|
||||
}
|
||||
.org-mm-uu-extract {
|
||||
/* mm-uu-extract */
|
||||
color: #006400;
|
||||
background-color: #ffffe0;
|
||||
}
|
||||
.org-mode-line {
|
||||
/* mode-line */
|
||||
color: #000000;
|
||||
background-color: #bfbfbf;
|
||||
}
|
||||
.org-mode-line-buffer-id {
|
||||
/* mode-line-buffer-id */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-mode-line-highlight {
|
||||
}
|
||||
.org-mode-line-inactive {
|
||||
/* mode-line-inactive */
|
||||
color: #333333;
|
||||
background-color: #e5e5e5;
|
||||
}
|
||||
.org-mouse {
|
||||
/* mouse */
|
||||
background-color: #000000;
|
||||
}
|
||||
.org-negation-char {
|
||||
}
|
||||
.org-next-error {
|
||||
/* next-error */
|
||||
background-color: #eedc82;
|
||||
}
|
||||
.org-nobreak-space {
|
||||
/* nobreak-space */
|
||||
color: #a52a2a;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-agenda-date {
|
||||
/* org-agenda-date */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-org-agenda-date-weekend {
|
||||
/* org-agenda-date-weekend */
|
||||
color: #0000ff;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-org-agenda-restriction-lock {
|
||||
/* org-agenda-restriction-lock */
|
||||
background-color: #ffff00;
|
||||
}
|
||||
.org-org-agenda-structure {
|
||||
/* org-agenda-structure */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-org-archived {
|
||||
/* org-archived */
|
||||
color: #7f7f7f;
|
||||
}
|
||||
.org-org-code {
|
||||
/* org-code */
|
||||
color: #7f7f7f;
|
||||
}
|
||||
.org-org-column {
|
||||
/* org-column */
|
||||
background-color: #e5e5e5;
|
||||
}
|
||||
.org-org-column-title {
|
||||
/* org-column-title */
|
||||
background-color: #e5e5e5;
|
||||
font-weight: bold;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-date {
|
||||
/* org-date */
|
||||
color: #a020f0;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-done {
|
||||
/* org-done */
|
||||
color: #228b22;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-org-drawer {
|
||||
/* org-drawer */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-org-ellipsis {
|
||||
/* org-ellipsis */
|
||||
color: #b8860b;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-formula {
|
||||
/* org-formula */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-headline-done {
|
||||
/* org-headline-done */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.org-org-hide {
|
||||
/* org-hide */
|
||||
color: #e5e5e5;
|
||||
}
|
||||
.org-org-latex-and-export-specials {
|
||||
/* org-latex-and-export-specials */
|
||||
color: #8b4513;
|
||||
}
|
||||
.org-org-level-1 {
|
||||
/* org-level-1 */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-org-level-2 {
|
||||
/* org-level-2 */
|
||||
color: #b8860b;
|
||||
}
|
||||
.org-org-level-3 {
|
||||
/* org-level-3 */
|
||||
color: #a020f0;
|
||||
}
|
||||
.org-org-level-4 {
|
||||
/* org-level-4 */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-level-5 {
|
||||
/* org-level-5 */
|
||||
color: #228b22;
|
||||
}
|
||||
.org-org-level-6 {
|
||||
/* org-level-6 */
|
||||
color: #5f9ea0;
|
||||
}
|
||||
.org-org-level-7 {
|
||||
/* org-level-7 */
|
||||
color: #da70d6;
|
||||
}
|
||||
.org-org-level-8 {
|
||||
/* org-level-8 */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.org-org-link {
|
||||
/* org-link */
|
||||
color: #a020f0;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-property-value {
|
||||
}
|
||||
.org-org-scheduled-previously {
|
||||
/* org-scheduled-previously */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-scheduled-today {
|
||||
/* org-scheduled-today */
|
||||
color: #006400;
|
||||
}
|
||||
.org-org-sexp-date {
|
||||
/* org-sexp-date */
|
||||
color: #a020f0;
|
||||
}
|
||||
.org-org-special-keyword {
|
||||
/* org-special-keyword */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.org-org-table {
|
||||
/* org-table */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-org-tag {
|
||||
/* org-tag */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-org-target {
|
||||
/* org-target */
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-time-grid {
|
||||
/* org-time-grid */
|
||||
color: #b8860b;
|
||||
}
|
||||
.org-org-todo {
|
||||
/* org-todo */
|
||||
color: #ff0000;
|
||||
}
|
||||
.org-org-upcoming-deadline {
|
||||
/* org-upcoming-deadline */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-verbatim {
|
||||
/* org-verbatim */
|
||||
color: #7f7f7f;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-warning {
|
||||
/* org-warning */
|
||||
color: #ff0000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-outline-1 {
|
||||
/* outline-1 */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-outline-2 {
|
||||
/* outline-2 */
|
||||
color: #b8860b;
|
||||
}
|
||||
.org-outline-3 {
|
||||
/* outline-3 */
|
||||
color: #a020f0;
|
||||
}
|
||||
.org-outline-4 {
|
||||
/* outline-4 */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-outline-5 {
|
||||
/* outline-5 */
|
||||
color: #228b22;
|
||||
}
|
||||
.org-outline-6 {
|
||||
/* outline-6 */
|
||||
color: #5f9ea0;
|
||||
}
|
||||
.org-outline-7 {
|
||||
/* outline-7 */
|
||||
color: #da70d6;
|
||||
}
|
||||
.org-outline-8 {
|
||||
/* outline-8 */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.outline-text-1, .outline-text-2, .outline-text-3, .outline-text-4, .outline-text-5, .outline-text-6 {
|
||||
/* Add more spacing between section. Padding, so that folding with org-info.js works as expected. */
|
||||
|
||||
}
|
||||
|
||||
.org-preprocessor {
|
||||
/* font-lock-preprocessor-face */
|
||||
color: #da70d6;
|
||||
}
|
||||
.org-query-replace {
|
||||
/* query-replace */
|
||||
color: #b0e2ff;
|
||||
background-color: #cd00cd;
|
||||
}
|
||||
.org-regexp-grouping-backslash {
|
||||
/* font-lock-regexp-grouping-backslash */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-regexp-grouping-construct {
|
||||
/* font-lock-regexp-grouping-construct */
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-region {
|
||||
/* region */
|
||||
background-color: #eedc82;
|
||||
}
|
||||
.org-rmail-highlight {
|
||||
}
|
||||
.org-scroll-bar {
|
||||
/* scroll-bar */
|
||||
background-color: #bfbfbf;
|
||||
}
|
||||
.org-secondary-selection {
|
||||
/* secondary-selection */
|
||||
background-color: #ffff00;
|
||||
}
|
||||
.org-shadow {
|
||||
/* shadow */
|
||||
color: #7f7f7f;
|
||||
}
|
||||
.org-show-paren-match {
|
||||
/* show-paren-match */
|
||||
background-color: #40e0d0;
|
||||
}
|
||||
.org-show-paren-mismatch {
|
||||
/* show-paren-mismatch */
|
||||
color: #ffffff;
|
||||
background-color: #a020f0;
|
||||
}
|
||||
.org-string {
|
||||
/* font-lock-string-face */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.org-texinfo-heading {
|
||||
/* texinfo-heading */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-tool-bar {
|
||||
/* tool-bar */
|
||||
color: #000000;
|
||||
background-color: #bfbfbf;
|
||||
}
|
||||
.org-tooltip {
|
||||
/* tooltip */
|
||||
color: #000000;
|
||||
background-color: #ffffe0;
|
||||
}
|
||||
.org-trailing-whitespace {
|
||||
/* trailing-whitespace */
|
||||
background-color: #ff0000;
|
||||
}
|
||||
.org-type {
|
||||
/* font-lock-type-face */
|
||||
color: #228b22;
|
||||
}
|
||||
.org-underline {
|
||||
/* underline */
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-variable-name {
|
||||
/* font-lock-variable-name-face */
|
||||
color: #b8860b;
|
||||
}
|
||||
.org-variable-pitch {
|
||||
}
|
||||
.org-vertical-border {
|
||||
}
|
||||
.org-warning {
|
||||
/* font-lock-warning-face */
|
||||
color: #ff0000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.rss_box {}
|
||||
.rss_title, rss_title a {}
|
||||
.rss_items {}
|
||||
.rss_item a:link, .rss_item a:visited, .rss_item a:active {}
|
||||
.rss_item a:hover {}
|
||||
.rss_date {}
|
||||
|
||||
pre.src {
|
||||
position: static;
|
||||
overflow: visible;
|
||||
padding-top: 1.2em;
|
||||
}
|
||||
|
||||
label.org-src-name {
|
||||
font-size: 80%;
|
||||
font-style: italic;
|
||||
}
|
||||
|
||||
#show_source {margin: 0; padding: 0;}
|
||||
|
||||
#postamble {
|
||||
font-size: 75%;
|
||||
min-width: 700px;
|
||||
max-width: 80%;
|
||||
line-height: 14pt;
|
||||
margin-left: 20px;
|
||||
margin-top: 10px;
|
||||
padding: .2em;
|
||||
background-color: #ffffff;
|
||||
z-index: -1000;
|
||||
}
|
||||
|
||||
|
||||
} /* END OF @media all */
|
||||
|
||||
@media screen
|
||||
{
|
||||
#table-of-contents {
|
||||
position: fixed;
|
||||
margin-top: 105px;
|
||||
float: right;
|
||||
border: 1px solid #red;
|
||||
max-width: 50%;
|
||||
overflow: auto;
|
||||
}
|
||||
} /* END OF @media screen */
|
||||
8
docs/qcaml.setup
Normal file
8
docs/qcaml.setup
Normal file
@ -0,0 +1,8 @@
|
||||
# -*- mode: org; -*-
|
||||
|
||||
#+INFOJS_OPT: toc:t mouse:underline path:org-info.js
|
||||
#+HTML_HEAD: <link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
#+OPTIONS: H:4 num:t toc:t \n:nil @:t ::t |:t ^:t -:t f:t *:t <:t
|
||||
|
||||
|
||||
|
||||
7
docs/theme.setup
Normal file
7
docs/theme.setup
Normal file
@ -0,0 +1,7 @@
|
||||
# -*- mode: org; -*-
|
||||
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: qcaml.setup
|
||||
# SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
|
||||
|
||||
@ -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>
|
||||
<!-- 2021-01-20 Wed 23:52 -->
|
||||
<!-- 2021-01-28 Thu 00:32 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Top-level</title>
|
||||
@ -193,12 +193,29 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
|
||||
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
|
||||
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
|
||||
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
|
||||
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
|
||||
<link rel="stylesheet" title="Standard" href="qcaml.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
// @license-end
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&dn=gpl-3.0.txt GPL-v3-or-Later
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
org_html_manager.set("TOC_DEPTH", "4");
|
||||
org_html_manager.set("LINK_HOME", "index.html");
|
||||
org_html_manager.set("LINK_UP", "");
|
||||
org_html_manager.set("LOCAL_TOC", "1");
|
||||
org_html_manager.set("VIEW_BUTTONS", "0");
|
||||
org_html_manager.set("MOUSE_HINT", "underline");
|
||||
org_html_manager.set("FIXED_TOC", "0");
|
||||
org_html_manager.set("TOC", "1");
|
||||
org_html_manager.set("VIEW", "info");
|
||||
org_html_manager.setup(); // activate after the parameters are set
|
||||
/*]]>*///-->
|
||||
// @license-end
|
||||
</script>
|
||||
<script type="text/javascript">
|
||||
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
@ -229,14 +246,22 @@
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">Top-level</h1>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-ocaml" id="orgfc71223"><span class="org-string">"Installs pretty printers for top-level."</span>
|
||||
</pre>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org55c0065">1. Summmary</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55c0065" class="outline-2">
|
||||
<h2 id="org55c0065"><span class="section-number-2">1</span> Summmary</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: Anthony Scemama</p>
|
||||
<p class="date">Created: 2021-01-20 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-01-28 Thu 00:32</p>
|
||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Gaussian
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Gaussian basis sets"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +57,7 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
@ -64,7 +65,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -82,4 +83,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Gaussian integrals
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Integrals on the Gaussian basis sets"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +57,7 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.linear_algebra
|
||||
@ -66,7 +67,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
(modules_without_implementation matrix_on_basis)
|
||||
@ -85,4 +86,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,24 +1,25 @@
|
||||
#+TITLE: Linear Algebra
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
"Linear algebra utilities of QCaml libraries."
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Linear algebra utilities of QCaml libraries"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Linear algebra utilities of QCaml libraries.
|
||||
: Linear algebra utilities of QCaml libraries
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +57,7 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
lacaml
|
||||
@ -64,7 +65,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -82,4 +83,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Molecular orbitals
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Molecular orbitals"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,14 +57,14 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.simulation
|
||||
)
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -81,4 +82,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Operators
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Parameteried operators, such as F12 and range-separation"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,14 +57,14 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
)
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -81,4 +82,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,24 +1,25 @@
|
||||
#+TITLE: Common
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
"Information relative to particles (electrons and nuclei)."
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Information relative to particles (electrons and nuclei)"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Information relative to particles (electrons and nuclei).
|
||||
: Information relative to particles (electrons and nuclei)
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,14 +57,14 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
)
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
(modules_without_implementation
|
||||
@ -92,4 +93,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Perturbation
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Perturbation theory"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +57,7 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.simulation
|
||||
qcaml.mo
|
||||
@ -64,7 +65,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -82,4 +83,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: QCaml
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Main QCaml entry point"
|
||||
#+end_src
|
||||
|
||||
@ -12,12 +13,12 @@
|
||||
|
||||
|
||||
* File generation :noexport:
|
||||
|
||||
|
||||
Use [C-c C-c] on the code below. This will create the dune files
|
||||
and the =qcaml.ml= file.
|
||||
|
||||
#+header: :noweb yes
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var mlfile="lib/qcaml.ml"
|
||||
#+header: :var dunetest="test/dune"
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
#+TITLE: Simulation
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Data describing a simulation (AOs, operators, nuclear coordinate,...)"
|
||||
#+end_src
|
||||
|
||||
@ -12,13 +13,13 @@
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
|
||||
|
||||
** Generate dune files
|
||||
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var dune="lib/dune"
|
||||
#+header: :var dunetest="test/dune"
|
||||
#+begin_src python :exports none :results output none
|
||||
@ -56,7 +57,7 @@ with open(dunetest,'w') as f:
|
||||
** Dependencies
|
||||
|
||||
#+name: dependencies
|
||||
#+begin_src elisp
|
||||
#+begin_src elisp
|
||||
(libraries
|
||||
qcaml.common
|
||||
qcaml.particles
|
||||
@ -68,7 +69,7 @@ with open(dunetest,'w') as f:
|
||||
#+end_src
|
||||
|
||||
** Modules without implementation
|
||||
|
||||
|
||||
#+name: noimplementation
|
||||
#+begin_src elisp
|
||||
#+end_src
|
||||
@ -86,4 +87,4 @@ with open(dunetest,'w') as f:
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,15 +1,15 @@
|
||||
#+TITLE: Top-level
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
#+SETUPFILE: ../docs/theme.setup
|
||||
|
||||
* Summmary
|
||||
|
||||
#+name: synopsis
|
||||
#+begin_src ocaml :export output raw
|
||||
"Installs pretty printers for top-level."
|
||||
#+begin_src ocaml :exports none :results value
|
||||
"Installs pretty printers for top-level"
|
||||
#+end_src
|
||||
|
||||
#+RESULTS: synopsis
|
||||
: Installs pretty printers for top-level.
|
||||
: Installs pretty printers for top-level
|
||||
|
||||
|
||||
* Dune files :noexport:
|
||||
@ -19,7 +19,7 @@
|
||||
Use [C-c C-c] on the code below to create the output for the dune files
|
||||
|
||||
#+header: :noweb strip-export
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+header: :var name=(file-name-directory buffer-file-name)
|
||||
#+begin_src python :exports none :results output none
|
||||
name = name.split('/')[-2]
|
||||
synopsis = """
|
||||
@ -34,7 +34,7 @@ with open("lib/dune",'w') as f:
|
||||
(synopsis {synopsis} )
|
||||
(modes byte)
|
||||
(libraries
|
||||
compiler-libs.toplevel
|
||||
compiler-libs.toplevel
|
||||
qcaml
|
||||
)
|
||||
)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user