LCPQ
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QCaml
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Small optimizations

This commit is contained in:
Anthony Scemama 2018-01-30 14:51:37 +01:00
parent fead8dce5b
commit 9c9fc0a9e6
4 changed files with 44 additions and 72 deletions
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9
Basis/Contracted_shell.ml
View File

@ -45,14 +45,17 @@ let compute_norm_coef s =
Angular_momentum.to_int s.totAngMom Angular_momentum.to_int s.totAngMom
in in
Array.mapi (fun i alpha -> Array.mapi (fun i alpha ->
let alpha_2 =
alpha +. alpha
in
let c = let c =
((alpha +. alpha) *. pi_inv)**(1.5) *. (pow (4. *. alpha) atot) (alpha_2 *. pi_inv)**(1.5) *. (pow (alpha_2 +. alpha_2) atot)
in in
let result a = let result a =
let dfa = Array.map (fun j -> let dfa = Array.map (fun j ->
fact (j+j) /. ( float_of_int (1 lsl j) *. fact j) ( float_of_int (1 lsl j) *. fact j) /. fact (j+j)
) a ) a
in sqrt (c /. (dfa.(0) *.dfa.(1) *. dfa.(2))) in sqrt (c *. dfa.(0) *.dfa.(1) *. dfa.(2))
in in
result result
) s.expo ) s.expo

101
Basis/TwoElectronRR.ml
View File

@ -22,11 +22,11 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0 m angMom_a = function let rec vrr0 m angMom_a = function
| 0 -> zero_m_array.(m)
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2 | 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
in expo_inv_p *.( (Coordinate.coord center_pq i) *. zero_m_array.(m+1) in expo_inv_p *.( (Coordinate.coord center_pq i) *. zero_m_array.(m+1)
-. expo_b *. (Coordinate.coord center_ab i) *. zero_m_array.(m) ) -. expo_b *. (Coordinate.coord center_ab i) *. zero_m_array.(m) )
| 0 -> zero_m_array.(m)
| totAngMom_a -> | totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three let key = Zkey.of_int_tuple (Zkey.Three
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) ) (angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
@ -196,74 +196,40 @@ 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 *) (* Compute all integrals in the shell for each pair of significant shell pairs *)
begin for ab=0 to (Array.length shell_p - 1) do
match Contracted_shell.(totAngMom shell_a, totAngMom shell_b, let cab = shell_p.(ab).Shell_pair.coef in
totAngMom shell_c, totAngMom shell_d) with let b = shell_p.(ab).Shell_pair.j in
| Angular_momentum.(S,S,S,S) -> for cd=0 to (Array.length shell_q - 1) do
begin let coef_prod =
for ab=0 to (Array.length shell_p - 1) do cab *. shell_q.(cd).Shell_pair.coef
for cd=0 to (Array.length shell_q - 1) do in
let coef_prod = (** Screening on the product of coefficients *)
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef try
in if (abs_float coef_prod) < 1.e-4*.cutoff then
(** Screening on the product of coefficients *) raise NullQuartet;
try
if (abs_float coef_prod) < 1.e-4*.cutoff then
raise NullQuartet;
let expo_pq_inv = let expo_pq_inv =
shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv
in in
let center_pq = let center_pq =
Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center) Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center)
in in
let norm_pq_sq = let norm_pq_sq =
Coordinate.dot center_pq center_pq Coordinate.dot center_pq center_pq
in in
let zero_m_array = let zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in in
begin
let coef_prod = match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef totAngMom shell_c, totAngMom shell_d) with
in | Angular_momentum.(S,S,S,S) ->
let integral = let integral =
zero_m_array.(0) zero_m_array.(0)
in in
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
with NullQuartet -> () | _ ->
done
done;
end
| _ ->
begin
for ab=0 to (Array.length shell_p - 1) do
let b = shell_p.(ab).Shell_pair.j in
for cd=0 to (Array.length shell_q - 1) do
try
let coef_prod =
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
in
(** Screening on the product of coefficients *)
if (abs_float coef_prod) < 1.e-4*.cutoff then
raise NullQuartet;
let expo_pq_inv =
shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv
in
let center_pq =
Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center)
in
let norm_pq_sq =
Coordinate.dot center_pq center_pq
in
let zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
let d = shell_q.(cd).Shell_pair.j in let d = shell_q.(cd).Shell_pair.j in
let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
(* Compute the integral class from the primitive shell quartet *) (* Compute the integral class from the primitive shell quartet *)
@ -323,11 +289,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
with NullQuartet -> () with NullQuartet -> ()
) class_indices ) class_indices
with NullQuartet -> () end
done with NullQuartet -> ()
done; done
end done;
end;
let result = let result =
Zmap.create (Array.length contracted_class) Zmap.create (Array.length contracted_class)

2
Basis/TwoElectronRRVectorized.ml
View File

@ -27,7 +27,6 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0_v m angMom_a = function let rec vrr0_v m angMom_a = function
| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2 | 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
in in
let f = expo_b *. (Coordinate.coord center_ab i) in let f = expo_b *. (Coordinate.coord center_ab i) in
@ -35,6 +34,7 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d)
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1) ( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
-. f *. zero_m_array.(k).(m) ) ) coef_prod -. f *. zero_m_array.(k).(m) ) ) coef_prod
| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| totAngMom_a -> | totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three let key = Zkey.of_int_tuple (Zkey.Three
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) ) (angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )

4
run_integrals.ml
View File

@ -11,6 +11,10 @@ let speclist = [
] ]
let run ~out = let run ~out =
(*
let gc = Gc.get () in
Gc.set { gc with minor_heap_size=(262144 / 16) };
*)
let out_file = let out_file =
match out with match out with
| None -> raise (Invalid_argument "Output file should be specified with -o") | None -> raise (Invalid_argument "Output file should be specified with -o")