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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-06 20:43:33 +01:00
This commit is contained in:
Anthony Scemama 2018-03-21 19:43:49 +01:00
parent f10cec8191
commit c5a00059f3
3 changed files with 134 additions and 1 deletions

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type t =
{
atomic_shell_pair_p: AtomicShellPair.t ;
atomic_shell_pair_q: AtomicShellPair.t ;
atomic_shell_a : AtomicShell.t ;
atomic_shell_b : AtomicShell.t ;
atomic_shell_c : AtomicShell.t ;
atomic_shell_d : AtomicShell.t ;
ang_mom : AngularMomentum.t ;
contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
}
module Am = AngularMomentum
module Co = Coordinate
module As = AtomicShell
module Asp = AtomicShellPair
module Cspc = ContractedShellPairCouple
let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
let ang_mom =
Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
in
let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
in
let contracted_shell_pair_couples =
List.map (fun ap_ab ->
List.map (fun ap_cd ->
ContractedShellPairCouple.make ~cutoff ap_ab ap_cd
) (Asp.contracted_shell_pairs atomic_shell_pair_q)
) (Asp.contracted_shell_pairs atomic_shell_pair_p)
|> List.concat
|> List.filter (function None -> false | _ -> true)
|> List.map (function None -> assert false | Some x -> x)
in
match contracted_shell_pair_couples with
| [] -> None
| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
contracted_shell_pair_couples ;
}
let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
let monocentric t =
Asp.monocentric t.atomic_shell_pair_p && Asp.monocentric t.atomic_shell_pair_q &&
As.center (Asp.atomic_shell_a t.atomic_shell_pair_p) = As.center (Asp.atomic_shell_a t.atomic_shell_pair_q)
let ang_mom t = t.ang_mom
let atomic_shell_pair_p t = t.atomic_shell_pair_p
let atomic_shell_pair_q t = t.atomic_shell_pair_q
let atomic_shell_a t = t.atomic_shell_a
let atomic_shell_b t = t.atomic_shell_b
let atomic_shell_c t = t.atomic_shell_c
let atomic_shell_d t = t.atomic_shell_d
let zkey_array t =
match t.contracted_shell_pair_couples with
| f::_ -> Cspc.zkey_array f
| _ -> invalid_arg "AtomicShellPairCouple.zkey_array"
let norm_scales t =
match t.contracted_shell_pair_couples with
| f::_ -> Cspc.norm_scales f
| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"

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(** Data structure describing a couple of atomic shells pairs.
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
pairs.
These are usually called {e shell quartets} in the literature, but we prefer to use
{e pair} for two functions with the same electron, and {e couple} for two functions
acting on different electrons, since they will be coupled by a two-electron operator.
*)
type t
val make : ?cutoff:float -> AtomicShellPair.t -> AtomicShellPair.t -> t option
(** Creates an atomic shell pair couple using two atomic shell pairs.
*)
val ang_mom : t -> AngularMomentum.t
(** Total angular momentum of the shell pair couple: sum of the angular momenta of
all the shells. *)
val atomic_shell_a : t -> AtomicShell.t
(** Returns the first atomic shell of the first shell pair. *)
val atomic_shell_b : t -> AtomicShell.t
(** Returns the second atomic shell of the first shell pair. *)
val atomic_shell_c : t -> AtomicShell.t
(** Returns the first atomic shell of the second shell pair. *)
val atomic_shell_d : t -> AtomicShell.t
(** Returns the second atomic shell of the second shell pair. *)
val atomic_shell_pair_p : t -> AtomicShellPair.t
(** Returns the first atomic shell pair that was used to build the shell pair. *)
val atomic_shell_pair_q : t -> AtomicShellPair.t
(** Returns the second atomic shell pair that was used to build the shell pair. *)
val monocentric : t -> bool
(** True if all four atomic shells have the same center. *)
val contracted_shell_pair_couples : t -> ContractedShellPairCouple.t list
(** Returns the list of significant contracted shell pair couples. *)
val zkey_array : t -> Zkey.t array
(** Returns the array of {!Zkey.t} relative to the four shells of the
shell pair couple.
*)
val norm_scales : t -> float array
(** Scaling factors of normalization coefficients inside the shell. The
ordering is the same as {!zkey_array}.
*)

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@ -49,7 +49,7 @@ let coefs_and_shell_pair_couples t = t.coefs_and_shell_pair_couples
let monocentric t =
Csp.monocentric t.shell_pair_p && Csp.monocentric t.shell_pair_q &&
Csp.a_minus_b t.shell_pair_p = Csp.a_minus_b t.shell_pair_q
Cs.center (Csp.shell_a t.shell_pair_p) = Cs.center (Csp.shell_a t.shell_pair_q)
let ang_mom t = t.ang_mom