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expo

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This commit is contained in:
Anthony Scemama 2018-03-15 10:26:05 +01:00
parent 99742b85ac
commit 79f45c4aa2
2 changed files with 19 additions and 11 deletions
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25
Basis/TwoElectronRR.ml
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@ -305,7 +305,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let norm_coef_scale_q = Csp.norm_coef_scale shell_q in let norm_coef_scale_q = Csp.norm_coef_scale shell_q in
for ab=0 to (Array.length sp - 1) do for ab=0 to (Array.length sp - 1) do
let cab = (Csp.coef shell_p).(ab) in let cab = (Csp.coef shell_p).(ab) in
let b = sp.(ab).Sp.j in let b = (Csp.shell_pairs shell_p).(ab).Sp.j in
let expo_b = (Cs.expo shell_b).(b) in
let expo_inv_p = (Csp.expo_inv shell_p).(ab) in
let center_ab = sp.(ab).Sp.center_ab in
let center_pa = sp.(ab).Sp.center_a in
for cd=0 to (Array.length (Csp.shell_pairs shell_q) - 1) do for cd=0 to (Array.length (Csp.shell_pairs shell_q) - 1) do
let coef_prod = let coef_prod =
cab *. (Csp.coef shell_q).(cd) cab *. (Csp.coef shell_q).(cd)
@ -322,10 +326,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
Co.dot center_pq center_pq Co.dot center_pq center_pq
in in
let expo_pq_inv = let expo_inv_q = (Csp.expo_inv shell_q).(cd) in
(Csp.expo_inv shell_p).(ab) +.
(Csp.expo_inv shell_q).(cd) let expo_pq_inv = expo_inv_p +. expo_inv_q 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
@ -340,8 +343,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
| _ -> | _ ->
let d = (Csp.shell_pairs shell_q).(cd).Sp.j in let d = (Csp.shell_pairs shell_q).(cd).Sp.j in
let expo_d = (Cs.expo shell_d).(d) in
let map_1d = Zmap.create (4*maxm) in let map_1d = Zmap.create (4*maxm) in
let map_2d = Zmap.create (Array.length class_indices) in let map_2d = Zmap.create (Array.length class_indices) in
let center_cd = sq.(cd).Sp.center_ab in
let center_qc = sq.(cd).Sp.center_a in
let norm_coef_scale = let norm_coef_scale =
Array.to_list norm_coef_scale_p Array.to_list norm_coef_scale_p
|> List.map (fun v1 -> |> List.map (fun v1 ->
@ -400,11 +406,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
hvrr_two_e hvrr_two_e
angMom_a angMom_b angMom_c angMom_d angMom_a angMom_b angMom_c angMom_d
zero_m_array zero_m_array
(Cs.expo shell_b).(b) (Cs.expo shell_d).(d) expo_b expo_d
(Csp.expo_inv shell_p).(ab) expo_inv_p expo_inv_q
(Csp.expo_inv shell_q).(cd) center_ab center_cd center_pq
sp.(ab).Sp.center_ab sq.(cd).Sp.center_ab center_pq center_pa center_qc
sp.(ab).Sp.center_a sq.(cd).Sp.center_a
map_1d map_2d map_1d map_2d
in in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral

5
Basis/TwoElectronRRVectorized.ml
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@ -777,9 +777,12 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
) sq ) sq
in in
(* Transpose result *) (* Transpose result *)
let coef_ab = coef.(ab) in
for m=0 to maxm do for m=0 to maxm do
let result_m_ab = result.(m).(ab)
in
for cd=0 to nq-1 do for cd=0 to nq-1 do
result.(m).(ab).(cd) <- zero_m_array_tmp.(cd).(m) *. coef.(ab).(cd) result_m_ab.(cd) <- zero_m_array_tmp.(cd).(m) *. coef_ab.(cd)
done done
done done
) sp; ) sp;