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