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Anthony Scemama 2018-03-20 15:16:24 +01:00
parent 5d73ec5144
commit 0da6453453
17 changed files with 153 additions and 154 deletions
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9
Basis/ContractedAtomicShell.ml → Basis/AtomicShell.ml
View File

@ -90,15 +90,12 @@ let pp_debug ppf x =
fprintf ppf "}@,@]"
let pp ppf s =
(match s.totAngMom with
| Am.S -> fprintf ppf "@[%3d@] " (s.index+1)
| _ -> fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
);
fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+ (size_of_shell s)*(size s));
fprintf ppf "@[%a@ %a@] @[" Am.pp_string s.totAngMom Co.pp s.center;
Array.iter2 (fun e_arr c_arr -> fprintf ppf "[@[<v>";
Array.iter2 (fun e_arr c_arr -> fprintf ppf "@[<v>";
Array.iter2 (fun e c -> fprintf ppf "@[%16.8e %16.8e@]@;" e c)
e_arr c_arr;
fprintf ppf "@]]@;") s.expo s.coef;
fprintf ppf "@;@]") s.expo s.coef;
fprintf ppf "@]"

2
Basis/ContractedAtomicShell.mli → Basis/AtomicShell.mli
View File

@ -1,6 +1,8 @@
(** Set of contracted Gaussians differing only by the powers of x, y and z, with a
constant {!AngularMomentum.t}, all centered on the same center.
In other words, it is the set of all contracted shells sharing the same center.
{%
\begin{align*}
\chi_{n_x,n_y,n_z}(r) & = f(n_x,n_y,n_z) \sum_{j=1}^{n} \sum_{i=1}^{m} \mathcal{N}_{ij}\, d_{ij}\, g_{ij\,n_x,n_y,n_z}(r) \\

18
Basis/Basis.ml
View File

@ -2,10 +2,10 @@ type t =
{
size : int;
contracted_shells : ContractedShell.t array ;
contracted_atomic_shells : ContractedAtomicShell.t array lazy_t;
atomic_shells : AtomicShell.t array lazy_t;
}
module Ca = ContractedAtomicShell
module As = AtomicShell
module Cs = ContractedShell
module Gb = GeneralBasis
module Ps = PrimitiveShell
@ -30,7 +30,7 @@ let of_nuclei_and_general_basis nucl bas =
|> Array.to_list
|> Array.concat
in
let contracted_atomic_shells = lazy(
let atomic_shells = lazy(
let uniq_center_angmom =
Array.map (fun x -> Cs.center x, Cs.totAngMom x) contracted_shells
|> Array.to_list
@ -44,24 +44,24 @@ let of_nuclei_and_general_basis nucl bas =
List.filter (fun x -> Cs.center x = center && Cs.totAngMom x = totAngMom) csl
|> Array.of_list
in
Ca.make ~index:(Cs.index a.(0)) a
As.make ~index:(Cs.index a.(0)) a
) uniq_center_angmom
|> List.sort (fun x y -> compare (Ca.index x) (Ca.index y))
|> List.sort (fun x y -> compare (As.index x) (As.index y))
|> Array.of_list
) in
{ contracted_shells ; contracted_atomic_shells ; size = !index_ }
{ contracted_shells ; atomic_shells ; size = !index_ }
let size x = x.size
let contracted_atomic_shells x = Lazy.force x.contracted_atomic_shells
let atomic_shells x = Lazy.force x.atomic_shells
let contracted_shells x = x.contracted_shells
let to_string b =
let b = contracted_atomic_shells b in
let b = atomic_shells b in
let line ="
-----------------------------------------------------------------------
" in
@ -75,7 +75,7 @@ let to_string b =
-----------------------------------------------------------------------
"
^
( Array.map (fun p -> Format.(fprintf str_formatter "%a" Ca.pp p;
( Array.map (fun p -> Format.(fprintf str_formatter "%a" As.pp p;
flush_str_formatter ())) b
|> Array.to_list
|> String.concat line

2
Basis/Basis.mli
View File

@ -22,7 +22,7 @@ val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> string -> t
val size : t -> int
(** Number of contracted basis functions. *)
val contracted_atomic_shells : t -> ContractedAtomicShell.t array
val atomic_shells : t -> AtomicShell.t array
(** Returns the contracted basis functions per atom. *)
val contracted_shells : t -> ContractedShell.t array

6
Basis/ContractedShell.ml
View File

@ -40,12 +40,12 @@ let make ?(index=0) lc =
if not (unique_angmom (Array.length prim - 1)) then
invalid_arg "ContractedShell.make: AngularMomentum.t differ";
let expo = Array.map Ps.expo prim in
let expo = Array.map Ps.exponent prim in
let norm_coef =
Array.map Ps.norm_coef prim
Array.map Ps.normalization prim
in
let norm_coef_scale = Ps.norm_coef_scale prim.(0)
let norm_coef_scale = Ps.norm_scales prim.(0)
in
{ index ; expo ; coef ; center ; totAngMom ; norm_coef ;
norm_coef_scale ; prim }

45
Basis/ContractedShellPair.ml
View File

@ -5,15 +5,15 @@ exception Null_contribution
type t =
{
shell_a : ContractedShell.t;
shell_b : ContractedShell.t;
shell_pairs : PrimitiveShellPair.t array;
coef : float array;
expo_inv : float array;
center_ab : Coordinate.t; (* A-B *)
norm_sq : float; (* |A-B|^2 *)
norm_coef_scale : float array; (* norm_coef.(i) / norm_coef.(0) *)
totAngMomInt : int; (* Total angular Momentum *)
shell_a : ContractedShell.t;
shell_b : ContractedShell.t;
shell_pairs : PrimitiveShellPair.t array;
coefficients : float array;
exponents_inv : float array;
center_ab : Coordinate.t; (* A-B *)
norm_sq : float; (* |A-B|^2 *)
norm_scales : float array; (* norm_coef.(i) / norm_coef.(0) *)
totAngMom : AngularMomentum.t; (* Total angular Momentum *)
}
@ -27,12 +27,7 @@ module Psp = PrimitiveShellPair
A contracted shell with N functions combined with a contracted
shell with M functions generates a NxM array of shell pairs.
*)
let create ?(cutoff=1.e-32) s_a s_b =
(*
Format.printf "@[<2>shell_a :@ %a@]@;" Cs.pp s_a;
Format.printf "@[<2>shell_b :@ %a@]@;" Cs.pp s_b;
*)
let make ?(cutoff=1.e-32) s_a s_b =
let make = Psp.create_make_of (Cs.primitives s_a).(0) (Cs.primitives s_b).(0) in
@ -55,8 +50,8 @@ Format.printf "@[<2>shell_b :@ %a@]@;" Cs.pp s_b;
in
let coef = Array.map (fun (c,y) -> c *. Psp.norm_coef y) shell_pairs
and expo_inv = Array.map (fun (_,y) -> Psp.expo_inv y) shell_pairs
let coefficients = Array.map (fun (c,y) -> c *. Psp.normalization y) shell_pairs
and exponents_inv = Array.map (fun (_,y) -> Psp.exponent_inv y) shell_pairs
in
let shell_pairs = Array.map snd shell_pairs in
if Array.length shell_pairs = 0 then
@ -64,23 +59,23 @@ Format.printf "@[<2>shell_b :@ %a@]@;" Cs.pp s_b;
else
let root = shell_pairs.(0) in
Some {
shell_a = s_a ; shell_b = s_b ; coef ; expo_inv ; shell_pairs ;
shell_a = s_a ; shell_b = s_b ; coefficients ; exponents_inv ; shell_pairs ;
center_ab = Psp.a_minus_b root;
norm_coef_scale = Psp.norm_coef_scale root;
norm_scales = Psp.norm_scales root;
norm_sq=Psp.a_minus_b_sq root;
totAngMomInt = Psp.totAngMom root |> Am.to_int;
totAngMom = Psp.totAngMom root;
}
let shell_a x = x.shell_a
let shell_b x = x.shell_b
let shell_pairs x = x.shell_pairs
let coef x = x.coef
let expo_inv x = x.expo_inv
let coefficients x = x.coefficients
let exponents_inv x = x.exponents_inv
let center_ab x = x.center_ab
let norm_sq x = x.norm_sq
let totAngMomInt x = x.totAngMomInt
let norm_coef_scale x = x.norm_coef_scale
let totAngMom x = x.totAngMom
let norm_scales x = x.norm_scales
let monocentric x = Psp.monocentric x.shell_pairs.(0)
@ -115,7 +110,7 @@ let cmp a b =
let of_contracted_shell_array basis =
Array.mapi (fun i shell_a ->
Array.mapi (fun j shell_b ->
create shell_a shell_b)
make shell_a shell_b)
(Array.sub basis 0 (i+1))
) basis

20
Basis/ContractedShellPair.mli
View File

@ -14,7 +14,7 @@ A contracted shell pair is a product of two {!ContractedShell.t}:
type t
val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
val make : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
(** Creates an contracted shell pair {% $\varphi_{ab}$ %} from a contracted
shell {% $\chi_a$ %} (first argument) and a contracted shell {% $\chi_b$ %}
(second argument).
@ -27,8 +27,12 @@ val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
*)
val of_contracted_shell_array : ContractedShell.t array -> t option array array
(** Creates all possible contracted shell pairs from the basis set.
If the shell pair is not significant, sets the value to [None].
(** Creates all possible contracted shell pairs from a list of contracted shells.
If a shell pair is not significant, sets the value to [None]:
{[
(of_contracted_shell_array p).(i).(j) = create p.(i) p.(j)
]}
*)
val shell_a : t -> ContractedShell.t
@ -46,9 +50,9 @@ val shell_pairs : t -> PrimitiveShellPair.t array
primitive functions used to build the contracted shell pair.
*)
val coef : t -> float array
val coefficients : t -> float array
val expo_inv : t -> float array
val exponents_inv : t -> float array
val center_ab : t -> Coordinate.t
(* A-B *)
@ -56,10 +60,10 @@ val center_ab : t -> Coordinate.t
val norm_sq : t -> float
(* |A-B|^2 *)
val norm_coef_scale : t -> float array
(* norm_coef.(i) / norm_coef.(0) *)
val norm_scales : t -> float array
(* normalizations.(i) / normalizations.(0) *)
val totAngMomInt : t -> int
val totAngMom : t -> AngularMomentum.t
(* Total angular Momentum *)
val monocentric : t -> bool

16
Basis/KinInt.ml
View File

@ -24,7 +24,7 @@ let to_powers x =
(** Computes all the kinetic integrals of the contracted shell pair *)
let contracted_class shell_a shell_b : float Zmap.t =
match Csp.create shell_a shell_b with
match Csp.make shell_a shell_b with
| Some shell_p ->
begin
(* Pre-computation of integral class indices *)
@ -42,14 +42,14 @@ let contracted_class shell_a shell_b : float Zmap.t =
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
let norm_coef_scales =
Csp.norm_scales shell_p
in
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
(Csp.coefficients shell_p).(ab)
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-4*.cutoff then
@ -58,12 +58,12 @@ let contracted_class shell_a shell_b : float Zmap.t =
Psp.center_minus_a sp.(ab)
in
let expo_inv =
(Csp.expo_inv shell_p).(ab)
(Csp.exponents_inv shell_p).(ab)
in
let expo_a =
Ps.expo (Psp.shell_a sp.(ab))
Ps.exponent (Psp.shell_a sp.(ab))
and expo_b =
Ps.expo (Psp.shell_b sp.(ab))
Ps.exponent (Psp.shell_b sp.(ab))
in
let xyz_of_int k =
@ -99,7 +99,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
let s = Array.init 3 f
and k = Array.init 3 g
in
let norm = norm_coef_scale.(i) in
let norm = norm_coef_scales.(i) in
let integral = chop norm (fun () ->
k.(0)*.s.(1)*.s.(2) +.
s.(0)*.k.(1)*.s.(2) +.

2
Basis/NucInt.ml
View File

@ -58,7 +58,7 @@ let of_basis_nuclei basis nuclei =
(* Pre-compute all shell pairs *)
let shell_pairs =
Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
ContractedShellPair.create shell_a shell_b) (Array.sub shell 0 (i+1)) ) shell
ContractedShellPair.make shell_a shell_b) (Array.sub shell 0 (i+1)) ) shell
in
(* Compute Integrals *)

12
Basis/OneElectronRR.ml
View File

@ -117,14 +117,14 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let norm_coef_scale_p = Csp.norm_coef_scale shell_p
let norm_scales_p = Csp.norm_scales shell_p
in
let sp = Csp.shell_pairs shell_p in
for ab=0 to Array.length sp - 1
do
try
begin
let coef_prod = (Csp.coef shell_p).(ab) in
let coef_prod = (Csp.coefficients shell_p).(ab) in
(** Screening on the product of coefficients *)
if abs_float coef_prod < 1.e-3 *. integrals_cutoff then
@ -132,11 +132,11 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
let expo_pq_inv =
(Csp.expo_inv shell_p).(ab)
(Csp.exponents_inv shell_p).(ab)
in
let expo_b =
Ps.expo (Psp.shell_b sp.(ab))
Ps.exponent (Psp.shell_b sp.(ab))
in
let center_ab =
@ -168,7 +168,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
contracted_class.(0) <- contracted_class.(0) -. coef_prod *. integral *. charge
| _ ->
let map = Zmap.create (2*maxm) in
let norm_coef_scale = norm_coef_scale_p in
let norm_scales = norm_scales_p in
(* Compute the integral class from the primitive shell quartet *)
class_indices
|> Array.iteri (fun i key ->
@ -177,7 +177,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
| Zkey.Six x -> x
| _ -> assert false
in
let norm = norm_coef_scale.(i) in
let norm = norm_scales.(i) in
let coef_prod = coef_prod *. norm in
let integral =
hvrr_one_e

12
Basis/Overlap.ml
View File

@ -23,7 +23,7 @@ let to_powers x =
(** Computes all the overlap integrals of the contracted shell pair *)
let contracted_class shell_a shell_b : float Zmap.t =
match Csp.create shell_a shell_b with
match Csp.make shell_a shell_b with
| Some shell_p ->
begin
@ -43,8 +43,8 @@ let contracted_class shell_a shell_b : float Zmap.t =
let center_ab =
Csp.center_ab shell_p
in
let norm_coef_scale =
Csp.norm_coef_scale shell_p
let norm_coef_scales =
Csp.norm_scales shell_p
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
@ -58,13 +58,13 @@ let contracted_class shell_a shell_b : float Zmap.t =
for ab=0 to (Array.length sp - 1)
do
let coef_prod =
(Csp.coef shell_p).(ab)
(Csp.coefficients shell_p).(ab)
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-3*.cutoff then
begin
let expo_inv =
(Csp.expo_inv shell_p).(ab)
(Csp.exponents_inv shell_p).(ab)
in
let center_pa =
Psp.center_minus_a sp.(ab)
@ -79,7 +79,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
(Co.get xyz center_ab,
Co.get xyz center_pa)
in
let norm = norm_coef_scale.(i) in
let norm = norm_coef_scales.(i) in
let integral = chop norm (fun () -> (f 0)*.(f 1)*.(f 2)) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices

31
Basis/PrimitiveShell.ml
View File

@ -3,9 +3,9 @@ open Constants
open Coordinate
type t = {
expo : float;
norm_coef : float;
norm_coef_scale : float array lazy_t;
exponent : float;
normalization : float;
norm_scales : float array lazy_t;
center : Coordinate.t;
totAngMom : AngularMomentum.t;
}
@ -37,9 +37,9 @@ let compute_norm_coef alpha totAngMom =
in f
let make totAngMom center expo =
let make totAngMom center exponent =
let norm_coef_func =
compute_norm_coef expo totAngMom
compute_norm_coef exponent totAngMom
in
let norm =
1. /. norm_coef_func [| Am.to_int totAngMom ; 0 ; 0 |]
@ -47,39 +47,40 @@ let make totAngMom center expo =
let powers =
Am.zkey_array (Am.Singlet totAngMom)
in
let norm_coef_scale = lazy (
let norm_scales = lazy (
Array.map (fun a ->
(norm_coef_func (Zkey.to_int_array a)) *. norm
) powers )
in
let norm_coef = 1. /. norm in
{ expo ; norm_coef ; norm_coef_scale ; center ; totAngMom }
let normalization = 1. /. norm in
{ exponent ; normalization ; norm_scales ; center ; totAngMom }
let to_string s =
let coord = s.center in
Printf.sprintf "%1s %8.3f %8.3f %8.3f %16.8e" (Am.to_string s.totAngMom)
(get X coord) (get Y coord) (get Z coord) s.expo
(get X coord) (get Y coord) (get Z coord) s.exponent
(** Normalization coefficient of contracted function i, which depends on the
exponent and the angular momentum. Two conventions can be chosen : a single
normalisation factor for all functions of the class, or a coefficient which
normalization factor for all functions of the class, or a coefficient which
depends on the powers of x,y and z.
Returns, for each contracted function, an array of functions taking as
argument the [|x;y;z|] powers.
*)
let expo x = x.expo
let exponent x = x.exponent
let center x = x.center
let totAngMom x = x.totAngMom
let norm x = 1. /. x.norm_coef
let norm x = 1. /. x.normalization
let norm_coef x = x.norm_coef
let normalization x = x.normalization
let norm_coef_scale x = Lazy.force x.norm_coef_scale
let norm_scales x = Lazy.force x.norm_scales
let size_of_shell x = Array.length (norm_scales x)
let size_of_shell x = Array.length (norm_coef_scale x)

6
Basis/PrimitiveShell.mli
View File

@ -27,7 +27,7 @@ val make : AngularMomentum.t -> Coordinate.t -> float -> t
(** Creates a primitive shell from the total angular momentum, the coordinates of the
center and the exponent. *)
val expo : t -> float
val exponent : t -> float
(** Exponent {% $\alpha$ %}. *)
val center : t -> Coordinate.t
@ -44,13 +44,13 @@ val norm : t -> float
\\] %}
*)
val norm_coef : t -> float
val normalization : t -> float
(** Normalization coefficient by which the shell has to be multiplied
to be normalized :
{% \\[ \mathcal{N} = \frac{1}{|| g_{l,0,0}(\mathbf{r}) ||} \\] %}.
*)
val norm_coef_scale : t -> float array
val norm_scales : t -> float array
(** Scaling factors {% $f(n_x,n_y,n_z)$ %} adjusting the normalization coefficient
for the powers of {% $x,y,z$ %}. The normalization coefficients of the
functions of the shell are given by {% $\mathcal{N}\times f$ %}. They are

58
Basis/PrimitiveShellPair.ml
View File

@ -3,14 +3,14 @@ open Constants
type t = {
expo : float; (* alpha + beta *)
expo_inv : float; (* 1/(alpha + beta) *)
exponent : float; (* alpha + beta *)
exponent_inv : float; (* 1/(alpha + beta) *)
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 *)
norm_coef_scale : float array lazy_t;
norm_coef : float; (* norm_coef_a * norm_coef_b * g, with
norm_scales : float array lazy_t;
normalization : float; (* norm_coef_a * norm_coef_b * g, with
g = (pi/(alpha+beta))^(3/2) exp (-|A-B|^2 * alpha*beta/(alpha+beta)) *)
totAngMom : AngularMomentum.t;
shell_a : PrimitiveShell.t;
@ -29,9 +29,9 @@ let hash a =
let equivalent a b =
a.expo = b.expo &&
a.exponent = b.exponent &&
a.totAngMom = b.totAngMom &&
a.norm_coef = b.norm_coef &&
a.normalization = b.normalization &&
a.center = b.center &&
a.center_minus_a = b.center_minus_a &&
a.a_minus_b = b.a_minus_b
@ -51,10 +51,10 @@ let create_make_of p_a p_b =
Co.dot a_minus_b a_minus_b
in
let norm_coef_scale = lazy (
let norm_scales = lazy (
Array.map (fun v1 ->
Array.map (fun v2 -> v1 *. v2) (Ps.norm_coef_scale p_b)
) (Ps.norm_coef_scale p_a)
Array.map (fun v2 -> v1 *. v2) (Ps.norm_scales p_b)
) (Ps.norm_scales p_a)
|> Array.to_list
|> Array.concat
) in
@ -66,42 +66,42 @@ let create_make_of p_a p_b =
function p_a ->
let norm_coef_a =
Ps.norm_coef p_a
Ps.normalization p_a
in
let alpha_a =
Co.( Ps.expo p_a |. Ps.center p_a )
Co.( Ps.exponent p_a |. Ps.center p_a )
in
function p_b ->
let norm_coef =
norm_coef_a *. Ps.norm_coef p_b
let normalization =
norm_coef_a *. Ps.normalization p_b
in
let expo =
Ps.expo p_a +. Ps.expo p_b
let exponent =
Ps.exponent p_a +. Ps.exponent p_b
in
let expo_inv = 1. /. expo in
let exponent_inv = 1. /. exponent in
let norm_coef =
let normalization =
let argexpo =
Ps.expo p_a *. Ps.expo p_b *. a_minus_b_sq *. expo_inv
Ps.exponent p_a *. Ps.exponent p_b *. a_minus_b_sq *. exponent_inv
in
norm_coef *. (pi *. expo_inv)**1.5 *. exp (-. argexpo)
normalization *. (pi *. exponent_inv)**1.5 *. exp (-. argexpo)
in
function cutoff ->
if abs_float norm_coef > cutoff then (
if abs_float normalization > cutoff then (
let beta_b =
Co.( Ps.expo p_b |. Ps.center p_b )
Co.( Ps.exponent p_b |. Ps.center p_b )
in
let center =
Co.(expo_inv |. (alpha_a |+ beta_b))
Co.(exponent_inv |. (alpha_a |+ beta_b))
in
let center_minus_a =
@ -110,8 +110,8 @@ let create_make_of p_a p_b =
Some {
totAngMom ;
expo ; expo_inv ; center ; center_minus_a ; a_minus_b ;
a_minus_b_sq ; norm_coef ; norm_coef_scale ; shell_a = p_a;
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 }
)
@ -127,10 +127,10 @@ let make p_a p_b =
| None -> assert false
let norm_coef_scale x =
Lazy.force x.norm_coef_scale
let norm_scales x =
Lazy.force x.norm_scales
let expo_inv x = x.expo_inv
let exponent_inv x = x.exponent_inv
let monocentric x =
Ps.center x.shell_a = Ps.center x.shell_b
@ -144,9 +144,9 @@ let a_minus_b_sq x = x.a_minus_b_sq
let center_minus_a x = x.center_minus_a
let norm_coef x = x.norm_coef
let normalization x = x.normalization
let expo x = x.expo
let exponent x = x.exponent
let center x = x.center

8
Basis/PrimitiveShellPair.mli
View File

@ -69,20 +69,20 @@ val shell_a : t -> PrimitiveShell.t
val shell_b : t -> PrimitiveShell.t
(** Returns the second primitive shell that was used to build the shell pair. *)
val norm_coef : t -> float
val normalization : t -> float
(** Normalization coefficient of the shell pair. *)
val norm_coef_scale : t -> float array
val norm_scales : t -> float array
(** Normalization factor, characteristic of the powers of x, y and z of
both shells of the pair. It is the outer product of the 2
{!PrimitiveShell.norm_coef_scale} arrays of the shells consituting the
pair.
*)
val expo : t -> float
val exponent : t -> float
(** Exponent of the Gaussian output of the Gaussian product : {% \\[ \alpha + \beta \\] %}*)
val expo_inv : t -> float
val exponent_inv : t -> float
(** Inverse of the exponent : {% \\[ \sigma_P = \frac{1}{\alpha + \beta} \\] %}*)
val a_minus_b : t -> Coordinate.t

22
Basis/TwoElectronRR.ml
View File

@ -281,7 +281,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
and shell_d = Csp.shell_b shell_q
and sp = Csp.shell_pairs shell_p
in
let maxm = Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q in
let maxm = Am.(Csp.totAngMom shell_p + Csp.totAngMom shell_q |> to_int) in
(* Pre-computation of integral class indices *)
let class_indices =
@ -301,22 +301,22 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let norm_coef_scale_p_list = Array.to_list (Csp.norm_coef_scale shell_p) in
let norm_coef_scale_q = Csp.norm_coef_scale shell_q in
let norm_coef_scale_p_list = Array.to_list (Csp.norm_scales shell_p) in
let norm_coef_scale_q = Csp.norm_scales shell_q in
for ab=0 to (Array.length sp - 1) do
let sp_ab = (Csp.shell_pairs shell_p).(ab) in
let c_ab = (Csp.coef shell_p).(ab) in
let expo_b = Ps.expo (Psp.shell_b sp_ab) in
let expo_inv_p = Psp.expo_inv sp_ab in
let c_ab = (Csp.coefficients shell_p).(ab) in
let expo_b = Ps.exponent (Psp.shell_b sp_ab) in
let expo_inv_p = Psp.exponent_inv sp_ab in
let center_ab = Psp.a_minus_b sp_ab in
let center_pa = Psp.center_minus_a sp_ab in
for cd=0 to (Array.length (Csp.shell_pairs shell_q) - 1) do
let sp_cd = (Csp.shell_pairs shell_q).(cd) in
let c_cd = (Csp.coef shell_q).(cd) in
let c_cd = (Csp.coefficients shell_q).(cd) in
let coef_prod = c_ab *. c_cd in
(** Screening on the product of coefficients *)
@ -326,7 +326,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
let norm_pq_sq = Co.dot center_pq center_pq in
let expo_inv_q = Psp.expo_inv sp_cd in
let expo_inv_q = Psp.exponent_inv sp_cd in
let expo_pq_inv = expo_inv_p +. expo_inv_q in
let zero_m_array =
@ -342,7 +342,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
| _ ->
let expo_d = Ps.expo (Psp.shell_b sp_cd) in
let expo_d = Ps.exponent (Psp.shell_b sp_cd) in
let map_1d = Zmap.create (4*maxm) in
let map_2d = Zmap.create (Array.length class_indices) in
let center_cd = Psp.a_minus_b sp_cd in
@ -429,8 +429,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.create ~cutoff shell_a shell_b
and shell_q = Csp.create ~cutoff shell_c shell_d
let shell_p = Csp.make ~cutoff shell_a shell_b
and shell_q = Csp.make ~cutoff shell_c shell_d
in
match shell_p, shell_q with
| Some shell_p, Some shell_q ->

38
Basis/TwoElectronRRVectorized.ml
View File

@ -563,7 +563,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
and sq = Csp.shell_pairs shell_q
in
let maxm =
Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q
Am.(Csp.totAngMom shell_p + Csp.totAngMom shell_q |> to_int)
in
(* Pre-computation of integral class indices *)
@ -587,11 +587,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let coef_max_p =
Array.fold_left (fun accu x ->
if (abs_float x) > accu then (abs_float x) else accu)
0. (Csp.coef shell_p)
0. (Csp.coefficients shell_p)
and coef_max_q =
Array.fold_left (fun accu x ->
if (abs_float x) > accu then (abs_float x) else accu)
0. (Csp.coef shell_q)
0. (Csp.coefficients shell_q)
in
let rec build_list cutoff vec accu = function
@ -601,10 +601,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
else accu ) (k-1)
in
let p_list =
let vec = (Csp.coef shell_p) in
let vec = (Csp.coefficients shell_p) in
build_list (cutoff /. coef_max_q) vec [] (Array.length vec - 1)
and q_list =
let vec = (Csp.coef shell_q) in
let vec = (Csp.coefficients shell_q) in
build_list (cutoff /. coef_max_p) vec [] (Array.length vec - 1)
in
@ -630,16 +630,16 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
begin
try
let expo_inv_p =
Vec.init np (fun ab -> Psp.expo_inv sp.(ab-1))
Vec.init np (fun ab -> Psp.exponent_inv sp.(ab-1))
and expo_inv_q =
Vec.init nq (fun cd -> Psp.expo_inv sq.(cd-1))
Vec.init nq (fun cd -> Psp.exponent_inv sq.(cd-1))
in
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array @@ filter_q (Csp.coef shell_q))
(Vec.of_array @@ filter_p (Csp.coef shell_p))
(Vec.of_array @@ filter_q (Csp.coefficients shell_q))
(Vec.of_array @@ filter_p (Csp.coefficients shell_p))
result;
result
in
@ -671,24 +671,24 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
| _ ->
let coef =
let cp = filter_p (Csp.coef shell_p)
and cq = filter_q (Csp.coef shell_q)
let cp = filter_p (Csp.coefficients shell_p)
and cq = filter_q (Csp.coefficients shell_q)
in
Array.init np (fun l -> Array.init nq (fun k -> cq.(k) *. cp.(l)) )
in
let expo_inv_p =
Array.map (fun shell_ab -> Psp.expo_inv shell_ab) sp
Array.map (fun shell_ab -> Psp.exponent_inv shell_ab) sp
and expo_inv_q =
Array.map (fun shell_cd -> Psp.expo_inv shell_cd) sq
Array.map (fun shell_cd -> Psp.exponent_inv shell_cd) sq
in
let expo_b =
Array.map (fun shell_ab -> Ps.expo (Psp.shell_b shell_ab) ) sp
Array.map (fun shell_ab -> Ps.exponent (Psp.shell_b shell_ab) ) sp
and expo_d =
Array.map (fun shell_cd -> Ps.expo (Psp.shell_b shell_cd) ) sq
Array.map (fun shell_cd -> Ps.exponent (Psp.shell_b shell_cd) ) sq
in
let norm_coef_scale_p = Csp.norm_coef_scale shell_p in
let norm_coef_scale_p = Csp.norm_scales shell_p in
let center_pq =
let result =
@ -792,7 +792,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let norm =
let norm_coef_scale_q =
Csp.norm_coef_scale shell_q
Csp.norm_scales shell_q
in
Array.to_list norm_coef_scale_p
|> List.map (fun v1 ->
@ -870,8 +870,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.create ~cutoff shell_a shell_b
and shell_q = Csp.create ~cutoff shell_c shell_d
let shell_p = Csp.make ~cutoff shell_a shell_b
and shell_q = Csp.make ~cutoff shell_c shell_d
in
match shell_p, shell_q with
| Some shell_p, Some shell_q ->