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QCaml/Basis/PrimitiveShellPair.ml

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open Util
open Constants
type t = {
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exponent : float; (* alpha + beta *)
exponent_inv : float; (* 1/(alpha + beta) *)
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center : Coordinate.t; (* P = (alpha * A + beta B)/(alpha+beta) *)
center_minus_a : Coordinate.t; (* P - A *)
a_minus_b : Coordinate.t; (* A - B *)
a_minus_b_sq : float; (* |A-B|^2 *)
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norm_scales : float array lazy_t;
normalization : float; (* norm_coef_a * norm_coef_b * g, with
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g = (pi/(alpha+beta))^(3/2) exp (-|A-B|^2 * alpha*beta/(alpha+beta)) *)
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ang_mom : AngularMomentum.t;
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shell_a : PrimitiveShell.t;
shell_b : PrimitiveShell.t;
}
exception Null_contribution
module Am = AngularMomentum
module Co = Coordinate
module Ps = PrimitiveShell
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let hash a =
Hashtbl.hash a
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let equivalent a b =
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a.exponent = b.exponent &&
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a.ang_mom = b.ang_mom &&
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a.normalization = b.normalization &&
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a.center = b.center &&
a.center_minus_a = b.center_minus_a &&
a.a_minus_b = b.a_minus_b
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let cmp a b =
hash a - hash b
let create_make_of p_a p_b =
let a_minus_b =
Co.( Ps.center p_a |- Ps.center p_b )
in
let a_minus_b_sq =
Co.dot a_minus_b a_minus_b
in
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let norm_scales = lazy (
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Array.map (fun v1 ->
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Array.map (fun v2 -> v1 *. v2) (Ps.norm_scales p_b)
) (Ps.norm_scales p_a)
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|> Array.to_list
|> Array.concat
) in
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let ang_mom =
Am.( Ps.ang_mom p_a + Ps.ang_mom p_b )
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in
function p_a ->
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let norm_coef_a =
Ps.normalization p_a
in
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let alpha_a =
Co.( Ps.exponent p_a |. Ps.center p_a )
in
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function p_b ->
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let normalization =
norm_coef_a *. Ps.normalization p_b
in
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let exponent =
Ps.exponent p_a +. Ps.exponent p_b
in
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let exponent_inv = 1. /. exponent in
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let normalization =
let argexpo =
Ps.exponent p_a *. Ps.exponent p_b *. a_minus_b_sq *. exponent_inv
in
normalization *. (pi *. exponent_inv)**1.5 *. exp (-. argexpo)
in
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function cutoff ->
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if abs_float normalization > cutoff then (
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let beta_b =
Co.( Ps.exponent p_b |. Ps.center p_b )
in
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let center =
Co.(exponent_inv |. (alpha_a |+ beta_b))
in
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let center_minus_a =
Co.(center |- Ps.center p_a)
in
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Some {
ang_mom ;
exponent ; exponent_inv ; center ; center_minus_a ; a_minus_b ;
a_minus_b_sq ; normalization ; norm_scales ; shell_a = p_a;
shell_b = p_b }
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)
else None
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let make p_a p_b =
let f =
create_make_of p_a p_b
in
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match f p_a p_b 0. with
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| Some result -> result
| None -> assert false
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let norm_scales x =
Lazy.force x.norm_scales
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let exponent_inv x = x.exponent_inv
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let monocentric x =
Ps.center x.shell_a = Ps.center x.shell_b
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let ang_mom x = x.ang_mom
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let a_minus_b x = x.a_minus_b
let a_minus_b_sq x = x.a_minus_b_sq
let center_minus_a x = x.center_minus_a
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let normalization x = x.normalization
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let exponent x = x.exponent
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let center x = x.center
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let shell_a x = x.shell_a
let shell_b x = x.shell_b
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let zkey_array x =
Am.zkey_array (Am.Doublet
Ps.(ang_mom x.shell_a, ang_mom x.shell_b)
)