mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-06 20:43:33 +01:00
fixed
This commit is contained in:
parent
f10cec8191
commit
c5a00059f3
72
Basis/AtomicShellPairCouple.ml
Normal file
72
Basis/AtomicShellPairCouple.ml
Normal file
@ -0,0 +1,72 @@
|
||||
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"
|
||||
|
61
Basis/AtomicShellPairCouple.mli
Normal file
61
Basis/AtomicShellPairCouple.mli
Normal file
@ -0,0 +1,61 @@
|
||||
(** 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}.
|
||||
*)
|
||||
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user