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ContractedShell has now a hidden type

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This commit is contained in:
Anthony Scemama 2018-03-13 18:56:28 +01:00
parent e54a5e034a
commit 786b680f40
11 changed files with 125 additions and 90 deletions
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6
Basis/Basis.ml
View File

@ -27,14 +27,14 @@ let of_nuclei_and_general_basis n b =
Array.iteri (fun i x ->
if (i > 0) then
result.(i) <- Cs.with_index x (
result.(i-1).index +
(Array.length result.(i-1).norm_coef_scale ))
Cs.index result.(i-1) +
Cs.size_of_shell result.(i-1) )
) result ;
let size =
let n = ref 0 in
for i=0 to (Array.length result) - 1 do
n := !n + (Array.length (result.(i).norm_coef_scale))
n := !n + Cs.size_of_shell result.(i)
done; !n
in
{ contracted_shells = result ; size }

32
Basis/ContractedShell.ml
View File

@ -3,14 +3,14 @@ open Constants
open Coordinate
type t = {
expo : float array;
coef : float array;
center : Coordinate.t;
totAngMom : AngularMomentum.t;
size : int;
norm_coef : float array;
norm_coef_scale : float array;
index : int;
expo : float array; (** Array of exponents {% $\alpha_i$ %} *)
coef : float array; (** Array of contraction coefficients {% $d_i$ %} *)
center : Coordinate.t; (** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %} *)
totAngMom : AngularMomentum.t; (** Total angular momentum : {% $l = n_x + n_y + n_z$ %} *)
size : int; (** Number of contracted functions, {% $m$ %} in the formula *)
norm_coef : float array; (** Normalization coefficients of primitive functions {% $\mathcal{N}_i$ %} *)
norm_coef_scale : float array; (** Scaling factors {% $f_i$ %}, given in the same order as [AngularMomentum.zkey_array totAngMom]. *)
index : int; (** Index in the basis set, represented as an array of contracted shells. *)
}
module Am = AngularMomentum
@ -113,4 +113,20 @@ let compute_norm_coef expo totAngMom =
Array.map (fun x -> let f a = x *. factor a in f) expo
let expo x = x.expo
let coef x = x.coef
let center x = x.center
let totAngMom x = x.totAngMom
let size x = Array.length x.coef
let norm_coef x = x.norm_coef
let norm_coef_scale x = x.norm_coef_scale
let index x = x.index
let size_of_shell x = Array.length x.norm_coef_scale

48
Basis/ContractedShell.mli
View File

@ -28,28 +28,46 @@ f_i = \frac{1}{\mathcal{N}_i}
*)
type t = private {
expo : float array; (** Array of exponents {% $\alpha_i$ %} *)
coef : float array; (** Array of contraction coefficients {% $d_i$ %} *)
center : Coordinate.t; (** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %} *)
totAngMom : AngularMomentum.t; (** Total angular momentum : {% $l = n_x + n_y + n_z$ %} *)
size : int; (** Number of contracted functions, {% $m$ %} in the formula *)
norm_coef : float array; (** Normalization coefficients of primitive functions {% $\mathcal{N}_i$ %} *)
norm_coef_scale : float array; (** Scaling factors {% $f_i$ %}, given in the same order as [AngularMomentum.zkey_array totAngMom]. *)
index : int; (** Index in the basis set, represented as an array of contracted shells. *)
}
type t
(** Pretty-printing of the contracted shell in a string *)
val to_string : t -> string
(** Pretty-printing of the contracted shell in a string *)
(** Creates a contracted shell *)
val make :
index:int ->
expo:float array ->
coef:float array ->
center:Coordinate.t -> totAngMom:AngularMomentum.t -> t
(** Creates a contracted shell *)
(** Returns a copy of the contracted shell with a modified index *)
val with_index : t -> int -> t
(** Returns a copy of the contracted shell with a modified index *)
val expo : t -> float array
(** Array of exponents {% $\alpha_i$ %} *)
val coef : t -> float array
(** Array of contraction coefficients {% $d_i$ %} *)
val center : t -> Coordinate.t
(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %} *)
val totAngMom : t -> AngularMomentum.t
(** Total angular momentum : {% $l = n_x + n_y + n_z$ %} *)
val size : t -> int
(** Number of contracted functions, {% $m$ %} in the formula *)
val norm_coef : t -> float array
(** Normalization coefficients of primitive functions {% $\mathcal{N}_i$ %} *)
val norm_coef_scale : t -> float array
(** Scaling factors {% $f_i$ %}, given in the same order as [AngularMomentum.zkey_array totAngMom]. *)
val index : t -> int
(** Index in the basis set, represented as an array of contracted shells. *)
val size_of_shell : t -> int
(** Number of contracted functions in the shell *)

32
Basis/ContractedShellPair.ml
View File

@ -34,15 +34,15 @@ let create ?cutoff p_a p_b =
| Some cutoff -> cutoff, -. (log cutoff)
in
let center_ab = Co.( p_a.Cs.center |- p_b.Cs.center )
let center_ab = Co.( Cs.center p_a |- Cs.center p_b )
in
let norm_sq =
Co.dot center_ab center_ab
in
let norm_coef_scale_a =
p_a.norm_coef_scale
Cs. norm_coef_scale p_a
and norm_coef_scale_b =
p_b.norm_coef_scale
Cs. norm_coef_scale p_b
in
let norm_coef_scale =
Array.map (fun v1 ->
@ -52,24 +52,24 @@ let create ?cutoff p_a p_b =
|> Array.concat
in
let shell_pairs =
Array.init p_a.size (fun i ->
let p_a_expo_center = Co.(p_a.Cs.expo.(i) |. p_a.Cs.center) in
let norm_coef_a = p_a.norm_coef.(i) in
Array.init (Cs.size p_a) (fun i ->
let p_a_expo_center = Co.( (Cs.expo p_a).(i) |. Cs.center p_a ) in
let norm_coef_a = (Cs.norm_coef p_a).(i) in
Array.init p_b.size (fun j ->
Array.init (Cs.size p_b) (fun j ->
try
let norm_coef_b = p_b.norm_coef.(j) in
let norm_coef_b = (Cs.norm_coef p_b).(j) in
let norm_coef = norm_coef_a *. norm_coef_b
in
if norm_coef < cutoff then
raise Null_contribution;
let p_b_expo_center = Co.(p_b.expo.(j) |. p_b.center) in
let expo = p_a.expo.(i) +. p_b.expo.(j) in
let p_b_expo_center = Co.( (Cs.expo p_b).(j) |. Cs.center p_b ) in
let expo = (Cs.expo p_a).(i) +. (Cs.expo p_b).(j) in
let expo_inv = 1. /. expo in
let center = Co.(expo_inv |. (p_a_expo_center |+ p_b_expo_center ) )
in
let argexpo =
p_a.Cs.expo.(i) *. p_b.Cs.expo.(j) *. norm_sq *. expo_inv
(Cs.expo p_a).(i) *. (Cs.expo p_b).(j) *. norm_sq *. expo_inv
in
if (argexpo > log_cutoff) then
raise Null_contribution;
@ -77,19 +77,19 @@ let create ?cutoff p_a p_b =
(pi *. expo_inv)**(1.5) *. exp (-. argexpo)
in
let coef =
norm_coef *. p_a.coef.(i) *. p_b.coef.(j) *. g
norm_coef *. (Cs.coef p_a).(i) *. (Cs.coef p_b).(j) *. g
in
if abs_float coef < cutoff then
raise Null_contribution;
let center_a =
Co.(center |- p_a.center)
Co.(center |- Cs.center p_a)
in
let monocentric =
p_a.center = p_b.center
Cs.(center p_a = center p_b)
in
let totAngMomInt =
Am.to_int p_a.totAngMom +
Am.to_int p_b.totAngMom
Am.to_int (Cs.totAngMom p_a) +
Am.to_int (Cs.totAngMom p_b)
in
Some {
Sp.i ; j ;

20
Basis/ERI.ml
View File

@ -108,7 +108,7 @@ let of_basis basis =
let icount = ref 0 in
for i=0 to (Array.length shell) - 1 do
print_int shell.(i).index ; print_newline ();
print_int (Cs.index shell.(i)) ; print_newline ();
for j=0 to i do
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
if (schwartz_p_max >= cutoff) then
@ -132,7 +132,7 @@ let of_basis basis =
let inn = ref 0 and out = ref 0 in
for i=0 to (Array.length shell) - 1 do
print_int shell.(i).index ; print_newline ();
print_int (Cs.index shell.(i)) ; print_newline ();
for j=0 to i do
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
try
@ -180,16 +180,16 @@ let of_basis basis =
(* Write the data in the output file *)
Array.iteri (fun i_c powers_i ->
let i_c = shell.(i).index + i_c + 1 in
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = shell.(j).index + j_c + 1 in
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
Array.iteri (fun k_c powers_k ->
let k_c = shell.(k).index + k_c + 1 in
let k_c = Cs.index shell.(k) + k_c + 1 in
let xk = to_powers powers_k in
Array.iteri (fun l_c powers_l ->
let l_c = shell.(l).index + l_c + 1 in
let l_c = Cs.index shell.(l) + l_c + 1 in
let xl = to_powers powers_l in
let key =
if swap then
@ -213,10 +213,10 @@ let of_basis basis =
)
else
out := !out + 1;
) Am.(zkey_array (Singlet shell.(l).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(k).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(j).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(i).Cs.totAngMom))
) Am.(zkey_array (Singlet (Cs.totAngMom shell.(l))))
) Am.(zkey_array (Singlet (Cs.totAngMom shell.(k))))
) Am.(zkey_array (Singlet (Cs.totAngMom shell.(j))))
) Am.(zkey_array (Singlet (Cs.totAngMom shell.(i))))
with NullIntegral -> ()
done;
done;

14
Basis/KinInt.ml
View File

@ -29,7 +29,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Doublet (shell_a.totAngMom, shell_b.totAngMom))
Am.zkey_array (Am.Doublet Cs.(totAngMom shell_a, totAngMom shell_b))
in
let contracted_class =
@ -64,9 +64,9 @@ let contracted_class shell_a shell_b : float Zmap.t =
sp.(ab).Sp.i, sp.(ab).Sp.j
in
let expo_a =
sp.(ab).Sp.shell_a.expo.(i)
(Cs.expo sp.(ab).Sp.shell_a).(i)
and expo_b =
sp.(ab).Sp.shell_b.expo.(j)
(Cs.expo sp.(ab).Sp.shell_b).(j)
in
let xyz_of_int k =
@ -141,10 +141,10 @@ let of_basis basis =
in
Array.iteri (fun j_c powers_j ->
let j_c = shell.(j).index + j_c + 1 in
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
Array.iteri (fun i_c powers_i ->
let i_c = shell.(i).index + i_c + 1 in
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
let key =
Zkey.of_powers_six xi xj
@ -155,8 +155,8 @@ let of_basis basis =
in
result.{i_c,j_c} <- value;
result.{j_c,i_c} <- value;
) Am.(zkey_array (Singlet shell.(i).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(j).Cs.totAngMom))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(i))))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(j))))
done;
done;
Mat.detri result;

8
Basis/NucInt.ml
View File

@ -75,10 +75,10 @@ let of_basis_nuclei basis nuclei =
(* Write the data in the output file *)
Array.iteri (fun i_c powers_i ->
let i_c = shell.(i).index + i_c + 1 in
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = shell.(j).index + j_c + 1 in
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
let key =
Zkey.of_powers_six xi xj
@ -88,8 +88,8 @@ let of_basis_nuclei basis nuclei =
in
eni_array.{j_c,i_c} <- value;
eni_array.{i_c,j_c} <- value;
) Am.(zkey_array (Singlet shell.(j).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(i).Cs.totAngMom))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(j))))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(i))))
done;
done;
Mat.detri eni_array;

10
Basis/OneElectronRR.ml
View File

@ -101,12 +101,12 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
and shell_b = shell_p.Csp.shell_b
in
let maxm =
(Am.to_int @@ shell_a.totAngMom) + (Am.to_int @@ shell_b.totAngMom)
Am.to_int (Cs.totAngMom shell_a) + Am.to_int (Cs.totAngMom shell_b)
in
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Doublet (shell_a.totAngMom, shell_b.totAngMom))
Am.zkey_array (Am.Doublet Cs.(totAngMom shell_a, totAngMom shell_b))
in
let contracted_class =
@ -140,7 +140,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
shell_p.Csp.shell_pairs.(ab).Sp.center
in
let center_pa =
Co.(center_p |- shell_a.center)
Co.(center_p |- Cs.center shell_a)
in
for c=0 to Array.length geometry - 1 do
@ -156,7 +156,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
let zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
match (shell_a.totAngMom, shell_b.totAngMom) with
match Cs.(totAngMom shell_a, totAngMom shell_b) with
| Am.(S,S) ->
let integral = zero_m_array.(0) in
contracted_class.(0) <- contracted_class.(0) -. coef_prod *. integral *. charge
@ -177,7 +177,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
hvrr_one_e
angMomA angMomB
zero_m_array
shell_b.expo.(b)
(Cs.expo shell_b).(b)
shell_p.Csp.expo_inv.(ab)
center_ab center_pa center_pc
map

10
Basis/Overlap.ml
View File

@ -29,7 +29,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Doublet (shell_a.totAngMom, shell_b.totAngMom))
Am.zkey_array (Am.Doublet Cs.(totAngMom shell_a, totAngMom shell_b))
in
let contracted_class =
@ -113,10 +113,10 @@ let of_basis basis =
in
Array.iteri (fun j_c powers_j ->
let j_c = shell.(j).index + j_c + 1 in
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
Array.iteri (fun i_c powers_i ->
let i_c = shell.(i).index + i_c + 1 in
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
let key =
Zkey.of_powers_six xi xj
@ -127,8 +127,8 @@ let of_basis basis =
in
result.{i_c,j_c} <- value;
result.{j_c,i_c} <- value;
) Am.(zkey_array (Singlet shell.(i).Cs.totAngMom))
) Am.(zkey_array (Singlet shell.(j).Cs.totAngMom))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(i))))
) (Am.zkey_array (Singlet (Cs.totAngMom shell.(j))))
done;
done;
Mat.detri result;

14
Basis/TwoElectronRR.ml
View File

@ -286,8 +286,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Quartet
(shell_a.totAngMom, shell_b.totAngMom,
shell_c.totAngMom, shell_d.totAngMom ))
Cs.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d ))
in
let contracted_class =
@ -297,8 +297,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let monocentric =
shell_p.Csp.monocentric &&
shell_q.Csp.monocentric &&
shell_p.Csp.shell_a.Cs.center =
shell_q.Csp.shell_a.Cs.center
Cs.center shell_p.Csp.shell_a =
Cs.center shell_q.Csp.shell_a
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
@ -333,8 +333,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
begin
match (shell_a.totAngMom, shell_b.totAngMom,
shell_c.totAngMom, shell_d.totAngMom) with
match Cs.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with
| Am.(S,S,S,S) ->
let integral =
zero_m_array.(0)
@ -402,7 +402,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
hvrr_two_e
angMom_a angMom_b angMom_c angMom_d
zero_m_array
shell_b.expo.(b) shell_d.expo.(d)
(Cs.expo shell_b).(b) (Cs.expo shell_d).(d)
shell_p.Csp.expo_inv.(ab)
shell_q.Csp.expo_inv.(cd)
sp.(ab).Sp.center_ab sq.(cd).Sp.center_ab center_pq

21
Basis/TwoElectronRRVectorized.ml
View File

@ -4,6 +4,7 @@ open Bigarray
module Am = AngularMomentum
module Co = Coordinate
module Cs = ContractedShell
module Csp = ContractedShellPair
module Sp = ShellPair
module Po = Powers
@ -568,8 +569,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Pre-computation of integral class indices *)
let class_indices =
Am.zkey_array (Am.Quartet
(shell_a.totAngMom, shell_b.totAngMom,
shell_c.totAngMom, shell_d.totAngMom))
Cs.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d))
in
let contracted_class =
@ -579,8 +580,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let monocentric =
shell_p.Csp.monocentric &&
shell_q.Csp.monocentric &&
shell_p.Csp.shell_a.center =
shell_q.Csp.shell_a.center
Cs.center shell_p.Csp.shell_a =
Cs.center shell_q.Csp.shell_a
in
(** Screening on the product of coefficients *)
@ -623,8 +624,8 @@ 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 *)
begin
match (shell_a.totAngMom, shell_b.totAngMom,
shell_c.totAngMom, shell_d.totAngMom) with
match Cs.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with
| Am.(S,S,S,S) ->
contracted_class.(0) <-
begin
@ -684,9 +685,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
let expo_b =
Array.map (fun shell_ab -> shell_b.expo.(shell_ab.Sp.j)) sp
Array.map (fun shell_ab -> (Cs.expo shell_b).(shell_ab.Sp.j)) sp
and expo_d =
Array.map (fun shell_cd -> shell_d.expo.(shell_cd.Sp.j)) sq
Array.map (fun shell_cd -> (Cs.expo shell_d).(shell_cd.Sp.j)) sq
in
let norm_coef_scale_p = shell_p.Csp.norm_coef_scale in
@ -719,7 +720,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
Array.init np (fun ab ->
let shell_ab = sp.(ab) in
let cpa =
Co.(shell_ab.Sp.center |- shell_a.center)
Co.(shell_ab.Sp.center |- Cs.center shell_a)
in
match xyz with
| 0 -> Co.(get X cpa);
@ -738,7 +739,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
Array.init nq (fun cd ->
let shell_cd = sq.(cd) in
let cqc =
Co.(shell_cd.Sp.center |- shell_c.center)
Co.(shell_cd.Sp.center |- Cs.center shell_c)
in
match xyz with
| 0 -> Co.(get X cqc);