LCPQ
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QCaml
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This commit is contained in:
Anthony Scemama 2018-02-03 19:15:56 +01:00
parent 5e87c5edef
commit c836e3a74c
1 changed files with 10 additions and 6 deletions
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16
Basis/TwoElectronRR.ml
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@ -63,20 +63,23 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
in
if amxyz < 0 then empty else
let v1 =
vrr0 am (totAngMom_a-1)
in
let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz)
and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in
if amxyz < 1 then
let v1 =
vrr0 am (totAngMom_a-1)
in
Array.init maxsze (fun m ->
if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
else
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
let v3 =
vrr0 amm (totAngMom_a-2)
in
let v1 =
vrr0 am (totAngMom_a-1)
in
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
Array.init maxsze (fun m ->
(if m = maxm then 0. else
(f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
@ -132,12 +135,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let f2 =
expo_inv_q *. (Coordinate.coord center_pq xyz)
in
let result = empty in
let result =
if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then empty else
if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then result else
let v1 =
vrr angMom_a cm totAngMom_a (totAngMom_c-1)
in
Array.init maxsze (fun m ->
Array.init maxsze (fun m -> result.(m) +.
f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
in
let result =