LCPQ/QCaml
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Anthony Scemama 2018-01-29 22:48:09 +01:00
parent d4242e406e
commit 9262688642
3 changed files with 129 additions and 104 deletions
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13
Basis/ERI.ml
View File

@ -22,12 +22,18 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
(** Compute all the integrals of a contracted class *)
(*
let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
TwoElectronRRVectorized.contracted_class ~zero_m shell_a shell_b shell_c shell_d
*)
let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d
(** Compute all the integrals of a contracted class *)
let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let cutoff2 = cutoff *. cutoff
@ -85,7 +91,10 @@ let to_file ~filename basis =
in
(* Compute all the integrals of the class *)
let cls =
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
if Array.length shell_q < 2 then
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
else
contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
in
(* Write the data in the output file *)

218
Basis/TwoElectronRRVectorized.ml
View File

@ -5,7 +5,7 @@ let cutoff2 = cutoff *. cutoff
exception NullQuartet
(** Horizontal and Vertical Recurrence Relations (HVRR) *)
let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d)
(totAngMom_a, totAngMom_b, totAngMom_c, totAngMom_d)
(maxm, zero_m_array)
(expo_b, expo_d)
@ -14,6 +14,11 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
coef_prod map
=
let ncoef = (Array.length coef_prod) in
let empty =
Array.make ncoef 0.
in
let totAngMom_a = Angular_momentum.to_int totAngMom_a
and totAngMom_b = Angular_momentum.to_int totAngMom_b
and totAngMom_c = Angular_momentum.to_int totAngMom_c
@ -21,13 +26,14 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
in
(** Vertical recurrence relations *)
let rec vrr0 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
in
let f = expo_b *. (Coordinate.coord center_ab i) in
Array.mapi (fun k c -> c *. expo_inv_p *.
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
-. expo_b *. (Coordinate.coord center_ab i) *. zero_m_array.(k).(m) ) ) coef_prod
-. f *. zero_m_array.(k).(m) ) ) coef_prod
| totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three
@ -48,37 +54,36 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
am.(xyz) <- am.(xyz) - 1;
amm.(xyz) <- amm.(xyz) - 2;
if am.(xyz) < 0 then
Array.map (fun _ -> 0.) coef_prod
empty
else
let v1 =
vrr0 m am (totAngMom_a-1)
and v2 =
vrr0 (m+1) am (totAngMom_a-1)
let f =
-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in
Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
in
let p1 =
Array.mapi (fun k _ ->
(-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)) *. v1.(k)
+. (expo_inv_p *. (Coordinate.coord center_pq.(k) xyz)) *. v2.(k)
) coef_prod
Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1))
in
if amm.(xyz) < 0 then p1 else
let v1 = vrr0 m amm (totAngMom_a-2)
and v2 = vrr0 (m+1) amm (totAngMom_a-2)
let v1 = vrr0_v m amm (totAngMom_a-2)
and v2 = vrr0_v (m+1) amm (totAngMom_a-2)
and f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5
in
Array.mapi (fun k _ -> p1.(k) +.
(float_of_int am.(xyz)) *. expo_inv_p *. 0.5
*. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
)
in
if not found then
Zmap.add map.(m) key result;
result
and vrr m angMom_a angMom_c totAngMom_a totAngMom_c =
and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
match (totAngMom_a, totAngMom_c) with
| (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| (_,0) -> vrr0 m angMom_a totAngMom_a
| (_,0) -> vrr0_v m angMom_a totAngMom_a
| (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six
@ -103,12 +108,12 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
cm.(xyz) <- cm.(xyz) - 1;
cmm.(xyz) <- cmm.(xyz) - 2;
if cm.(xyz) < 0 then
Array.map (fun _ -> 0.) coef_prod
empty
else
let v1 =
vrr m angMom_a cm totAngMom_a (totAngMom_c-1)
vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
and v2 =
vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
in
let p1 =
Array.mapi (fun k _ ->
@ -119,21 +124,24 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
let p2 =
if cmm.(xyz) < 0 then p1 else
let v1 =
vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
and v2 =
vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
and fcm =
(float_of_int cm.(xyz)) *. 0.5
in
Array.mapi (fun k _ -> p1.(k) +.
((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 )
Array.mapi (fun k _ -> p1.(k) +. fcm *. expo_inv_q.(k)
*. (v1.(k) +. expo_inv_q.(k) *. v2.(k))
) coef_prod
in
if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else
let v =
vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
and fa =
(float_of_int angMom_a.(xyz)) *. expo_inv_p *. 0.5
in
Array.mapi (fun k _ ->
p2.(k) -. (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 *.v.(k)
p2.(k) -. fa *. expo_inv_q.(k) *. v.(k)
) coef_prod
)
in
@ -145,19 +153,27 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
(** Horizontal recurrence relations *)
and hrr0 m angMom_a angMom_b angMom_c
and hrr0_v m angMom_a angMom_b angMom_c
totAngMom_a totAngMom_b totAngMom_c =
match totAngMom_b with
| 0 -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
| 0 ->
begin
match (totAngMom_a, totAngMom_c) with
| (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| (_,0) -> vrr0_v m angMom_a totAngMom_a
| (_,_) -> vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c
end
| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
ap.(xyz) <- ap.(xyz) + 1;
let v1 =
vrr m ap angMom_c (totAngMom_a+1) totAngMom_c
vrr_v m ap angMom_c (totAngMom_a+1) totAngMom_c
and v2 =
vrr m angMom_a angMom_c totAngMom_a totAngMom_c
in Array.map2 (fun v1 v2 -> v1 +. v2 *. (Coordinate.coord center_ab xyz) ) v1 v2
vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c
and f = Coordinate.coord center_ab xyz
in
Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2
| _ ->
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
@ -169,19 +185,20 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
in
ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1;
if (bm.(xyz) < 0) then Array.map (fun _ -> 0.) coef_prod else
if (bm.(xyz) < 0) then empty else
let h1 =
hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
hrr0_v m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
and h2 =
hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in Array.map2 (fun h1 h2 -> h1 +. h2 *. (Coordinate.coord center_ab xyz)) h1 h2
hrr0_v m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
and f = (Coordinate.coord center_ab xyz)
in Array.map2 (fun h1 h2 -> h1 +. h2 *. f) h1 h2
and hrr m angMom_a angMom_b angMom_c angMom_d
and hrr_v m angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
match (totAngMom_b, totAngMom_d) with
| (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
| (_,0) -> hrr0 m angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (0,0) -> vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c
| (_,0) -> hrr0_v m angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) ->
let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
@ -193,18 +210,22 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
in
cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1;
let h1, h2 =
hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) ,
hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
let h1 =
hrr_v m angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
and h2 =
hrr_v m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in
Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
in
hrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
hrr_v m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
totAngMom_c totAngMom_d
let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
let shell_a = shell_p.(0).Shell_pair.shell_a
@ -237,39 +258,34 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
totAngMom shell_c, totAngMom shell_d) with
| Angular_momentum.(S,S,S,S) ->
contracted_class.(0) <-
Array.fold_left (fun accu shell_ab -> accu +.
Array.fold_left (fun accu shell_cd ->
let coef_prod =
shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
in
(** Screening on the product of coefficients *)
try
if (abs_float coef_prod) < 1.e-3*.cutoff then
raise NullQuartet;
Array.fold_left
(fun accu shell_ab -> accu +.
Array.fold_left (fun accu shell_cd ->
let coef_prod =
shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
in
(** Screening on the product of coefficients *)
try
if (abs_float coef_prod) < 1.e-3*.cutoff then
raise NullQuartet;
let expo_pq_inv =
shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv
in
let center_pq =
Coordinate.(shell_ab.Shell_pair.center |- shell_cd.Shell_pair.center)
in
let norm_pq_sq =
Coordinate.dot center_pq center_pq
in
let expo_pq_inv =
shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv
in
let center_pq =
Coordinate.(shell_ab.Shell_pair.center |- shell_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 zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
let coef_prod =
shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
in
let integral =
zero_m_array.(0)
in
accu +. coef_prod *. integral
with NullQuartet -> accu
) 0. shell_q
accu +. coef_prod *. zero_m_array.(0)
with NullQuartet -> accu
) 0. shell_q
) 0. shell_p
| _ ->
@ -297,8 +313,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let d = shell_cd.Shell_pair.j in
(zero_m_array, shell_cd.Shell_pair.expo_inv,
Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab,
center_pq,coef_prod,idx)
Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab,
center_pq,coef_prod,idx)
) shell_q
|> Array.to_list
|> List.filter (fun (zero_m_array, expo_inv, d, center_cd,
@ -306,9 +322,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|> Array.of_list
in
let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod,idx) -> zero_m_array) common
center_pq,coef_prod,idx) -> zero_m_array) common
and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod,idx) -> expo_inv ) common
center_pq,coef_prod,idx) -> expo_inv ) common
and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod,idx) -> d) common
and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
@ -320,37 +336,35 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
and idx = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod,idx) -> idx) common
in
(* Compute the integral class from the primitive shell quartet *)
let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
(* Compute the integral class from the primitive shell quartet *)
Array.iteri (fun i key ->
let a = Zkey.to_int_array Zkey.Kind_12 key in
let (angMomA,angMomB,angMomC,angMomD) =
( [| a.(0) ; a.(1) ; a.(2) |],
[| a.(3) ; a.(4) ; a.(5) |],
[| a.(6) ; a.(7) ; a.(8) |],
[| a.(9) ; a.(10) ; a.(11) |] )
in
let norm =
Array.map (fun shell_cd ->
shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
) shell_q
in
try
Array.iteri (fun i key ->
let a = Zkey.to_int_array Zkey.Kind_12 key in
let (angMomA,angMomB,angMomC,angMomD) =
( [| a.(0) ; a.(1) ; a.(2) |],
[| a.(3) ; a.(4) ; a.(5) |],
[| a.(6) ; a.(7) ; a.(8) |],
[| a.(9) ; a.(10) ; a.(11) |] )
in
let norm =
Array.map (fun shell_cd ->
shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
) shell_q
in
let integral =
hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD)
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
(maxm, zero_m_array)
(Contracted_shell.expo shell_b b, d)
(shell_ab.Shell_pair.expo_inv, expo_inv)
(shell_ab.Shell_pair.center_ab, center_cd, center_pq)
coef_prod map
|> Array.mapi (fun i x -> x *. norm.(idx.(i)) )
hvrr_two_e_vector 0 (angMomA, angMomB, angMomC, angMomD)
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
(maxm, zero_m_array)
(Contracted_shell.expo shell_b b, d)
(shell_ab.Shell_pair.expo_inv, expo_inv)
(shell_ab.Shell_pair.center_ab, center_cd, center_pq)
coef_prod map
|> Array.mapi (fun i x -> x *. norm.(idx.(i)) )
in
let x = Array.fold_left (+.) 0. integral in
contracted_class.(i) <- contracted_class.(i) +. x
with NullQuartet -> ()
) class_indices
) class_indices
) shell_p
end;

2
Makefile
View File

@ -41,3 +41,5 @@ doc: qpackage.odocl
clean:
rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte
debug: run_integrals.native
time ./run_integrals -c h2o.xyz -b ~/quantum_package/data/basis/cc-pvtz -o /dev/shm/out ; sleep 2 ; diff /dev/shm/out.eri REF | head -30