9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00
qp2/ocaml/Pseudo.ml

282 lines
7.1 KiB
OCaml

open Sexplib.Std
open Qputils
open Qptypes
module GaussianPrimitive_local : sig
type t = {
expo : AO_expo.t ;
r_power : R_power.t ;
} [@@deriving sexp]
val of_expo_r_power : AO_expo.t -> R_power.t -> t
val to_string : t -> string
end = struct
type t = {
expo : AO_expo.t ;
r_power : R_power.t ;
} [@@deriving sexp]
let of_expo_r_power dz n =
{ expo = dz ; r_power = n }
let to_string p =
Printf.sprintf "(%d, %22e)"
(R_power.to_int p.r_power)
(AO_expo.to_float p.expo)
end
module GaussianPrimitive_non_local : sig
type t = {
expo : AO_expo.t ;
r_power : R_power.t ;
proj : Positive_int.t
} [@@deriving sexp]
val of_proj_expo_r_power : Positive_int.t -> AO_expo.t -> R_power.t -> t
val to_string : t -> string
end = struct
type t = {
expo : AO_expo.t ;
r_power : R_power.t ;
proj : Positive_int.t
} [@@deriving sexp]
let of_proj_expo_r_power p dz n =
{ expo = dz ; r_power = n ; proj = p }
let to_string p =
Printf.sprintf "(%d, %22e, %d)"
(R_power.to_int p.r_power)
(AO_expo.to_float p.expo)
(Positive_int.to_int p.proj)
end
type t = {
element : Element.t ;
n_elec : Positive_int.t ;
local : (GaussianPrimitive_local.t * AO_coef.t ) list ;
non_local : (GaussianPrimitive_non_local.t * AO_coef.t ) list
} [@@deriving sexp]
let empty e =
{ element = e;
n_elec = Positive_int.of_int 0;
local = [];
non_local = [];
}
(** Transform the local component of the pseudopotential to a string *)
let to_string_local = function
| [] -> ""
| t ->
"Local component:" ::
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
(AO_coef.to_float c)
(R_power.to_int l.GaussianPrimitive_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_local.expo)
) t )
|> String.concat "\n"
(** Transform the non-local component of the pseudopotential to a string *)
let to_string_non_local = function
| [] -> ""
| t ->
"Non-local component:" ::
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
( list_map (fun (l,c) ->
let p =
Positive_int.to_int l.GaussianPrimitive_non_local.proj
in
Printf.sprintf "%20f %8d %20f |%d><%d|"
(AO_coef.to_float c)
(R_power.to_int l.GaussianPrimitive_non_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_non_local.expo)
p p
) t )
|> String.concat "\n"
(** Transform the Pseudopotential to a string *)
let to_string t =
Printf.sprintf "%s %d electrons removed"
(Element.to_string t.element)
(Positive_int.to_int t.n_elec)
:: to_string_local t.local
:: to_string_non_local t.non_local
:: []
|> List.filter (fun x -> x <> "")
|> String.concat "\n"
(** Find an element in the file *)
let find in_channel element =
seek_in in_channel 0;
let loop, element_read, old_pos =
ref true,
ref None,
ref (pos_in in_channel)
in
while !loop
do
try
let buffer =
old_pos := pos_in in_channel;
try
input_line in_channel
|> String_ext.split ~on:' '
|> List.hd
with _ -> raise End_of_file
in
element_read := Some (Element.of_string buffer);
loop := !element_read <> (Some element)
with
| Element.ElementError _ -> ()
| End_of_file -> loop := false
done ;
seek_in in_channel !old_pos;
!element_read
(** Read the Pseudopotential in GAMESS format *)
let read_element in_channel element =
match find in_channel element with
| Some e when e = element ->
begin
let rec read result =
try
let line = input_line in_channel in
if (String.trim line = "") then
result
else
read (line::result)
with _ -> result
in
let data =
read []
|> List.rev
in
let debug_data =
String.concat "\n" data
in
let decode_first_line = function
| first_line :: rest ->
begin
let first_line_split =
String_ext.split first_line ~on:' '
|> List.filter (fun x -> (String.trim x) <> "")
in
match first_line_split with
| e :: "GEN" :: n :: p ->
{ element = Element.of_string e ;
n_elec = int_of_string n |> Positive_int.of_int ;
local = [] ;
non_local = []
}, rest
| _ -> failwith (
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
debug_data )
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
in
let rec loop create_primitive accu = function
| (0,rest) -> List.rev accu, rest
| (n,line::rest) ->
begin
match
String_ext.split line ~on:' '
|> List.filter (fun x -> String.trim x <> "")
with
| c :: i :: e :: [] ->
let i =
int_of_string i
in
let elem =
( create_primitive
(float_of_string e |> AO_expo.of_float)
(i-2 |> R_power.of_int),
float_of_string c |> AO_coef.of_float
)
in
loop create_primitive (elem::accu) (n-1, rest)
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
in
let decode_local (pseudo,data) =
let decode_local_n n rest =
let result, rest =
loop GaussianPrimitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
in
{ pseudo with local = result }, rest
in
match data with
| n :: rest ->
let n =
String.trim n
|> int_of_string
|> Positive_int.of_int
in
decode_local_n n rest
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
in
let decode_non_local (pseudo,data) =
let decode_non_local_n proj n (pseudo,data) =
let result, rest =
loop (GaussianPrimitive_non_local.of_proj_expo_r_power proj)
[] (Positive_int.to_int n, data)
in
{ pseudo with non_local = pseudo.non_local @ result }, rest
in
let rec new_proj (pseudo,data) proj =
match data with
| n :: rest ->
let n =
String.trim n
|> int_of_string
|> Positive_int.of_int
in
let result =
decode_non_local_n proj n (pseudo,rest)
and proj_next =
(Positive_int.to_int proj)+1
|> Positive_int.of_int
in
new_proj result proj_next
| _ -> pseudo
in
new_proj (pseudo,data) (Positive_int.of_int 0)
in
decode_first_line data
|> decode_local
|> decode_non_local
end
| _ -> empty element
include To_md5
let to_md5 = to_md5 sexp_of_t