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QCaml/Basis/ContractedShellPairCouple.ml

77 lines
2.2 KiB
OCaml

open Util
type t =
{
coefs_and_shell_pair_couples : (float * PrimitiveShellPairCouple.t) list ;
shell_pair_p: ContractedShellPair.t ;
shell_pair_q: ContractedShellPair.t ;
shell_a : ContractedShell.t ;
shell_b : ContractedShell.t ;
shell_c : ContractedShell.t ;
shell_d : ContractedShell.t ;
ang_mom : AngularMomentum.t ;
}
module Am = AngularMomentum
module Co = Coordinate
module Cs = ContractedShell
module Csp = ContractedShellPair
module Pspc = PrimitiveShellPairCouple
let make ?(cutoff=Constants.epsilon) shell_pair_p shell_pair_q =
let ang_mom =
Am.(Csp.ang_mom shell_pair_p + Csp.ang_mom shell_pair_q)
in
let shell_a = Csp.shell_a shell_pair_p
and shell_b = Csp.shell_b shell_pair_p
and shell_c = Csp.shell_a shell_pair_q
and shell_d = Csp.shell_b shell_pair_q
in
let cutoff = 1.e-3 *. cutoff in
let coefs_and_shell_pair_couples =
List.map (fun (c_ab, sp_ab) ->
List.map (fun (c_cd, sp_cd) ->
let coef_prod = c_ab *. c_cd in
if abs_float coef_prod < cutoff then None
else Some (coef_prod, Pspc.make sp_ab sp_cd)
) (Csp.coefs_and_shell_pairs shell_pair_q)
) (Csp.coefs_and_shell_pairs shell_pair_p)
|> List.concat
|> list_some
in
match coefs_and_shell_pair_couples with
| [] -> None
| _ -> Some { shell_pair_p ; shell_pair_q ; ang_mom ;
shell_a ; shell_b ; shell_c ; shell_d ;
coefs_and_shell_pair_couples ;
}
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 &&
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
let shell_pair_p t = t.shell_pair_p
let shell_pair_q t = t.shell_pair_q
let shell_a t = t.shell_a
let shell_b t = t.shell_b
let shell_c t = t.shell_c
let shell_d t = t.shell_d
let zkey_array t =
match t.coefs_and_shell_pair_couples with
| (_,f)::_ -> Pspc.zkey_array f
| _ -> invalid_arg "ContractedShellPairCouple.zkey_array"
let norm_scales t =
match t.coefs_and_shell_pair_couples with
| (_,f)::_ -> Pspc.norm_scales f
| _ -> invalid_arg "ContractedShellPairCouple.norm_scales"