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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-07-19 01:13:26 +02:00

Documentation and printing

This commit is contained in:
Anthony Scemama 2018-03-16 00:23:47 +01:00
parent 7cccb60549
commit 8aaf6da208
13 changed files with 165 additions and 45 deletions

View File

@ -56,8 +56,8 @@ let to_string b =
-----------------------------------------------------------------------
"
^
( Array.map (fun i ->
Cs.to_string i) b
( Array.map (fun p -> Format.(fprintf str_formatter "%a" Cs.pp p;
flush_str_formatter ())) b
|> Array.to_list
|> String.concat line
)

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@ -14,9 +14,9 @@ val to_string : t -> string
val of_nuclei_and_general_basis : Nuclei.t -> GeneralBasis.t -> t
(** Takes an array of {!Nuclei.t}, and a {!GeneralBasis.t} (such as cc-pVDZ
for instance) and creates the corresponding atomic basis set.
All the {!Element.t}s of the array of {!Nuclei.t} are searched in
All the {!Element.t}'s of the array of {!Nuclei.t} are searched in
the {!GeneralBasis.t}, and the basis is built by creating
{!ContractedShell.t}s centered on the nuclei with the exponents
{!ContractedShell.t}'s centered on the nuclei with the exponents
and contraction coefficients given by the {!GeneralBasis.t}.
*)

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@ -56,20 +56,6 @@ let with_index a i =
{ a with index = i }
let to_string s =
let coord = s.center in
let open Printf in
(match s.totAngMom with
| Am.S -> sprintf "%3d " (s.index+1)
| _ -> sprintf "%3d-%-3d" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
) ^
( sprintf "%1s %8.3f %8.3f %8.3f " (Am.to_string s.totAngMom)
(get X coord) (get Y coord) (get Z coord) ) ^
(Array.map2 (fun e c -> sprintf "%16.8e %16.8e" e c) s.expo s.coef
|> Array.to_list |> String.concat (sprintf "\n%36s" " ") )
let expo x = x.expo
let coef x = x.coef
@ -93,8 +79,9 @@ let prim x = x.prim
(** {2 Printers} *)
let pp ppf x =
let open Format in
open Format
let pp_debug ppf x =
fprintf ppf "@[<2>{@ ";
fprintf ppf "@[<2>expo =@ %a ;@]@ " pp_float_array_size x.expo;
fprintf ppf "@[<2>coef =@ %a ;@]@ " pp_float_array_size x.coef;
@ -105,3 +92,14 @@ let pp ppf x =
fprintf ppf "@[<2>index =@ %d ;@]@ " x.index;
fprintf ppf "}@,@]"
let pp ppf s =
(match s.totAngMom with
| Am.S -> fprintf ppf "@[%3d@] " (s.index+1)
| _ -> fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
);
fprintf ppf "@[%a@ %a@]@[" Am.pp_string s.totAngMom Co.pp s.center;
Array.iter2 (fun e c -> fprintf ppf "@[%16.8e %16.8e@]@;" e c) s.expo s.coef;
fprintf ppf "@]"

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@ -28,9 +28,6 @@ where:
type t
val to_string : t -> string
(** Pretty-printing of the contracted shell in a string. *)
val make : ?index:int -> (float * PrimitiveShell.t) array -> t
(** Creates a contracted shell from a list of coefficients and primitives. *)

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@ -6,7 +6,7 @@ PKGS=
OCAMLCFLAGS="-g -warn-error A"
OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
#ODOC_LTXHTML_DIR=qpackage.docdir/ltx
ODOCFLAGS=-docflags "-g ltxhtml.cma -sort"
ODOCFLAGS=-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"
OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) $(ODOCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)

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@ -8,24 +8,31 @@ exception AngularMomentumError of string
(** Raised when the {!AngularMomentum.t} element can't be created.
*)
val of_char : char -> t
(** Returns an {!AngularMomentum.t} when a shell is given as a character (case
insensitive).
Example:
[AngularMomentum.of_char 'p' -> AngularMomentum.P]
{[
AngularMomentum.of_char 'p' -> AngularMomentum.P
]}
*)
val to_string : t -> string
(**
[AngularMomentum.(to_string D) -> "D"]
{[
AngularMomentum.(to_string D) -> "D"
]}
*)
val to_char : t -> char
(**
[AngularMomentum.(to_char D) -> 'D']
{[
AngularMomentum.(to_char D) -> 'D'
]}
*)
@ -35,7 +42,9 @@ val to_int : t -> int
Example:
[AngularMomentum.of_int 3 -> AngularMomentum.F]
{[
AngularMomentum.of_int 3 -> AngularMomentum.F
]}
*)
val of_int : int -> t
@ -44,7 +53,9 @@ val of_int : int -> t
Example:
[AngularMomentum.of_int 3 -> AngularMomentum.F]
{[
AngularMomentum.of_int 3 -> AngularMomentum.F
]}
*)
type kind =
@ -59,7 +70,9 @@ val n_functions : t -> int
Example:
[AngularMomentum.n_functions D -> 6]
{[
AngularMomentum.n_functions D -> 6
]}
*)
@ -69,7 +82,7 @@ val zkey_array : kind -> Zkey.t array
Example:
{[
{[
AngularMomentum.( zkey_array Doublet (P,S) ) ->
[| {Zkey.left = 0; right = 1125899906842624} ;
{Zkey.left = 0; right = 1099511627776} ;
@ -84,9 +97,9 @@ val zkey_array : kind -> Zkey.t array
in
Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
[| (x,s) ; (y,s) ; (z,s) |]
]}
]}
*)
*)
val ( + ) : t -> t -> t
val ( - ) : t -> t -> t

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@ -8,6 +8,5 @@ type t = private {
val make : Point.t -> t
(** Create from a {!Point.t}. *)

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@ -1,10 +1,11 @@
type t = float
let of_float x = x
let of_int i = float_of_int i
external of_float : float -> t = "%identity"
external to_float : t -> float = "%identity"
let of_int i = float_of_int i
let of_string s = float_of_string s
let to_float x = x
let to_int x = int_of_float x
let to_string x =
if x >= 0. then
@ -23,3 +24,9 @@ let ( * ) a b =
let ( / ) a b =
(to_float a) /. b |> of_float
let pp ppf x =
if x > 0. then
Format.fprintf ppf "@[+%f@]" (to_float x)
else
Format.fprintf ppf "@[%f@]" (to_float x)

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@ -1,18 +1,25 @@
(** This type should be used for all charges in the program (electrons, nuclei,...). *)
type t = private float
type t
(** {2 Conversions} *)
val of_float : float -> t
val of_int : int -> t
val of_string: string -> t
val to_float : t -> float
val of_float : float -> t
val to_int : t -> int
val of_int : int -> t
val to_string: t -> string
val of_string: string -> t
(** {2 Operations} *)
val ( + ) : t -> t -> t
val ( - ) : t -> t -> t
val ( * ) : t -> float -> t
val ( / ) : t -> float -> t
(** {2 Printers } *)
val pp : Format.formatter -> t -> unit

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@ -1,6 +1,7 @@
(** All constants used in the program.
*)
(** {2 Thresholds } *)
val epsilon : float
(** Value below which a float is considered null. Default is {% $\epsilon$ %} = 10{^-20}. *)
@ -8,6 +9,8 @@ val epsilon : float
val integrals_cutoff : float
(** Cutoff value for integrals. Default is 10{^-15}. *)
(** {2 Mathematical constants } *)
val pi : float
(** {% $\pi$ %} = 3.141_592_653_589_793_12 *)
@ -23,8 +26,11 @@ val pi_inv : float
val two_over_sq_pi : float
(** {% $\frac{2}{\sqrt{\pi}}$ %} *)
(** {2 Physical constants} *)
val a0 : float
(** Bohr radius : {% $a_0$ %} = 0.529_177_210_671_2 Angstrom *)
val a0_inv : float
(** {% $\frac{1}{a_0}$ %} *)

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@ -77,11 +77,16 @@ let get axis { Bohr.x ; y ; z } =
| Z -> z
open Format
let pp ppf c =
let open Bohr in
fprintf ppf "@[@[%8.4f@] @[%8.4f@] @[%8.4f@]@]" c.x c.y c.z
let pp_bohr ppf c =
let open Bohr in
Format.fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
let pp_angstrom ppf c =
let c = bohr_to_angstrom c in
let open Angstrom in
Format.fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z

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@ -84,6 +84,8 @@ val norm : Bohr.t -> float
(** {2 Printers} *)
val pp: Format.formatter -> Bohr.t -> unit
val pp_bohr: Format.formatter -> Bohr.t -> unit
val pp_angstrom : Format.formatter -> Bohr.t -> unit

86
style.css Normal file
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@ -0,0 +1,86 @@
img.ltxhtml { vertical-align : middle }
.keyword { font-weight : bold ; color : Red }
.keywordsign { color : #C04600 }
.comment { color : Green }
.constructor { color : Blue }
.type { color : #5C6585 }
.string { color : Maroon }
.warning { color : Red ; font-weight : bold }
.info { margin-left : 3em; margin-right: 3em }
.param_info { margin-top: 4px; margin-left : 3em; margin-right : 3em }
.code { color : #465F91 ; }
.typetable { border-style : hidden }
.paramstable { border-style : hidden ; padding: 5pt 5pt}
tr { }
td.typefieldcomment { font-size: smaller ;}
div.sig_block {margin-left: 2em}
*:target { background: yellow; }
body {
font: 10pt sans-serif;
color: black;
text-align: left;
padding: 5px;
margin: 1.375em 5%;
min-width: 40ex;
max-width: 100ex;
background-color: White;
}
h1 {
font-size : 1.5em;
text-align: left;
margin-top: 0.5em;
padding-top: 0.8em;
margin-bottom: 1.0em;
padding-bottom: 0.0em;
border-top-style:solid;
border-width:1px;
border-color:#AAA;
}
h2 {
font-size : 1.3em;
text-align: left;
margin-top: 0.5em;
padding-top: 0.8em;
margin-bottom: 1.0em;
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border-top-style:solid;
border-width:1px;
border-color:#AAA;
}
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font-size : 1.2em;
text-align: left;
margin-top: 0.5em;
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font-style: italic;
font-weight: normal
}
a {color: #416DFF; text-decoration: none}
a:hover {background-color: #ddd; text-decoration: underline}
pre
{
font-family: monospace;
}
pre.verbatim, pre.codepre {
padding: 1.0em;
padding-right: 1.0em;
background-color:#F8F8F8;
}
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border: 1px #ddd solid;
border-collapse: collapse;
font-size: 1.0em;
}
.indextable td, .indextable th {border: 1px #ddd solid; min-width: 80px}
.indextable td.module {background-color: #eee ; padding-left: 2px; padding-right: 2px}
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