LCPQ/QCaml
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Cleaning in TwoElectronRR.ml

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Anthony Scemama 2019-03-12 13:23:26 +01:00
parent 236655808f
commit db00f8e27f
1 changed files with 51 additions and 28 deletions
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79
Basis/TwoElectronRR.ml
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@ -17,26 +17,42 @@ let cutoff2 = cutoff *. cutoff
exception NullQuartet
type four_idx_intermediates =
{
expo_b : float ;
expo_d : float ;
expo_inv_p : float ;
expo_inv_q : float ;
center_ab : Co.t ;
center_cd : Co.t ;
center_pq : Co.t ;
center_pa : Co.t ;
center_qc : Co.t ;
zero_m_array : float array ;
}
(** Horizontal and Vertical Recurrence Relations (HVRR) *)
let rec hvrr_two_e
angMom_a angMom_b angMom_c angMom_d
zero_m_array
expo_b expo_d
expo_inv_p expo_inv_q
center_ab center_cd center_pq
center_pa center_qc
map_1d map_2d =
abcd map_1d map_2d =
(* Swap electrons 1 and 2 so that the max angular momentum is on 1 *)
if angMom_a.Po.tot + angMom_b.Po.tot < angMom_c.Po.tot + angMom_d.Po.tot then
let abcd = {
expo_b = abcd.expo_d ;
expo_d = abcd.expo_b ;
expo_inv_p = abcd.expo_inv_q ;
expo_inv_q = abcd.expo_inv_p ;
center_ab = abcd.center_cd ;
center_cd = abcd.center_ab ;
center_pq = Co.neg abcd.center_pq ;
center_pa = abcd.center_qc ;
center_qc = abcd.center_pa ;
zero_m_array = abcd.zero_m_array ;
} in
hvrr_two_e
angMom_c angMom_d angMom_a angMom_b
zero_m_array
expo_d expo_b
expo_inv_q expo_inv_p
center_cd center_ab (Co.neg center_pq)
center_qc center_pa
map_1d map_2d
abcd map_1d map_2d
else
@ -51,12 +67,18 @@ let rec hvrr_two_e
| _ -> Co.Z
in
let expo_inv_p = abcd.expo_inv_p
and expo_inv_q = abcd.expo_inv_q
and center_ab = abcd.center_ab
and center_cd = abcd.center_cd
and center_pq = abcd.center_pq
in
(** Vertical recurrence relations *)
let rec vrr0 angMom_a =
match angMom_a.Po.tot with
| 0 -> zero_m_array
| 0 -> abcd.zero_m_array
| _ ->
let key = Zkey.of_powers_three angMom_a in
@ -68,7 +90,7 @@ let rec hvrr_two_e
let amxyz = Po.get xyz am in
let f1 = expo_inv_p *. Co.get xyz center_pq
and f2 = expo_b *. expo_inv_p *. Co.get xyz center_ab
and f2 = abcd.expo_b *. expo_inv_p *. Co.get xyz center_ab
in
let result = Array.create_float (maxsze - angMom_a.Po.tot) in
if amxyz = 0 then
@ -96,7 +118,7 @@ let rec hvrr_two_e
match angMom_a.Po.tot, angMom_c.Po.tot with
| (i,0) -> if (i>0) then vrr0 angMom_a
else zero_m_array
else abcd.zero_m_array
| (_,_) ->
let key = Zkey.of_powers_six angMom_a angMom_c in
@ -110,7 +132,7 @@ let rec hvrr_two_e
let axyz = Po.get xyz angMom_a in
let f1 =
-. expo_d *. expo_inv_q *. Co.get xyz center_cd
-. abcd.expo_d *. expo_inv_q *. Co.get xyz center_cd
and f2 =
expo_inv_q *. Co.get xyz center_pq
in
@ -162,7 +184,7 @@ let rec hvrr_two_e
match (angMom_a.Po.tot, angMom_c.Po.tot) with
| (i,0) -> if (i>0) then (vrr0 angMom_a).(0)
else zero_m_array.(0)
else abcd.zero_m_array.(0)
| (_,_) ->
let key = Zkey.of_powers_six angMom_a angMom_c in
@ -359,15 +381,15 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t
let norm = norm_scales.(i) in
let coef_prod = coef_prod *. norm in
let abcd = {
expo_b ; expo_d ; expo_inv_p ; expo_inv_q ;
center_ab ; center_cd ; center_pq ;
center_pa ; center_qc ; zero_m_array ;
} in
let integral =
hvrr_two_e
angMom_a angMom_b angMom_c angMom_d
zero_m_array
expo_b expo_d
expo_inv_p expo_inv_q
center_ab center_cd center_pq
center_pa center_qc
map_1d map_2d
abcd map_1d map_2d
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
with NullQuartet -> ()
@ -471,14 +493,15 @@ let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple :
let norm = norm_scales.(i) in
let coef_prod = coef_prod *. norm in
let abcd = {
expo_b ; expo_d ; expo_inv_p ; expo_inv_q ;
center_ab ; center_cd ; center_pq ;
center_pa ; center_qc ; zero_m_array ;
} in
let integral =
hvrr_two_e
angMom_a angMom_b angMom_c angMom_d
zero_m_array
expo_b expo_d
expo_inv_p expo_inv_q
center_ab center_cd center_pq
center_pa center_qc
abcd
map_1d map_2d
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral