mirror of https://gitlab.com/scemama/QCaml.git
74 lines
1.8 KiB
OCaml
74 lines
1.8 KiB
OCaml
exception NullContribution
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type t =
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{
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zkey_array : Zkey.t array lazy_t;
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shell_pair_p: PrimitiveShellPair.t ;
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shell_pair_q: PrimitiveShellPair.t ;
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shell_a : PrimitiveShell.t ;
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shell_b : PrimitiveShell.t ;
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shell_c : PrimitiveShell.t ;
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shell_d : PrimitiveShell.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 Ps = PrimitiveShell
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module Psp = PrimitiveShellPair
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let make shell_pair_p shell_pair_q =
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let ang_mom =
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Am.(Psp.ang_mom shell_pair_p + Psp.ang_mom shell_pair_q)
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in
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let shell_a = Psp.shell_a shell_pair_p
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and shell_b = Psp.shell_b shell_pair_p
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and shell_c = Psp.shell_a shell_pair_q
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and shell_d = Psp.shell_b shell_pair_q
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in
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let zkey_array = lazy (
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Am.zkey_array (Am.Quartet
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Ps.(ang_mom shell_a, ang_mom shell_b,
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ang_mom shell_c, ang_mom shell_d)
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)
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)
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in
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{ shell_pair_p ; shell_pair_q ; ang_mom ;
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shell_a ; shell_b ; shell_c ; shell_d ;
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zkey_array ;
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}
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let monocentric t =
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Psp.monocentric t.shell_pair_p && Psp.monocentric t.shell_pair_q &&
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Psp.center t.shell_pair_p = Psp.center 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 p_minus_q t =
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let p = Psp.center t.shell_pair_p
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and q = Psp.center t.shell_pair_q
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in Co.(p |- q)
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let zkey_array t = Lazy.force t.zkey_array
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let norm_scales t =
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let norm_coef_scale_p_list = Array.to_list (Psp.norm_scales t.shell_pair_p) in
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let norm_coef_scale_q = Psp.norm_scales t.shell_pair_q in
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List.map (fun v1 -> Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q)
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norm_coef_scale_p_list
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|> Array.concat
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