diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index 7d5bfd7..a0c76c6 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -73,28 +73,36 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (* 11_580_843 *) match (totAngMom_a, totAngMom_c) with - | (i,0) -> (* 959_629 *) if (i>0) then vrr0 (angMom_a.(0),angMom_a.(1),angMom_a.(2)) totAngMom_a else zero_m_array + | (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array | (_,_) -> (* 10_621_214 *) let maxsze = maxm+1 in - let key = Zkey.of_int_tuple (Zkey.Six - ((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1), - (angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) ) - - in + let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in try Zmap.find map_2d key with | Not_found -> let result = - let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in - let xyz = + let am, cm, cmm, axyz, cxyz, xyz = + let angMom_ax, angMom_ay, angMom_az = angMom_a + and angMom_cx, angMom_cy, angMom_cz = angMom_c in match angMom_c with - | [|_;0;0|] -> (* 321_984 *) 0 - | [|_;_;0|] -> (* 612_002 *) 1 - | _ -> (* 1_067_324 *) 2 + | (_,0,0) -> (* 321_984 *) + (angMom_ax-1, angMom_ay, angMom_az), + (angMom_cx-1, angMom_cy, angMom_cz), + (angMom_cx-2, angMom_cy, angMom_cz), + angMom_ax,angMom_cx, 0 + | (_,_,0) -> (* 612_002 *) + (angMom_ax, angMom_ay-1, angMom_az), + (angMom_cx, angMom_cy-1, angMom_cz), + (angMom_cx, angMom_cy-2, angMom_cz), + angMom_ay,angMom_cy, 1 + | _ -> (* 1_067_324 *) + (angMom_ax, angMom_ay, angMom_az-1), + (angMom_cx, angMom_cy, angMom_cz-1), + (angMom_cx, angMom_cy, angMom_cz-2), + angMom_az,angMom_cz, 2 in - cm.(xyz) <- cm.(xyz) - 1; - if cm.(xyz) < 0 then empty else + if cxyz < 1 then empty else let f1 = -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) in @@ -110,14 +118,12 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) in let result = - if cm.(xyz) < 1 then result else + if cxyz < 2 then result else let f3 = - (float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 + (float_of_int (cxyz-1)) *. expo_inv_q *. 0.5 in if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else ( - let cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in - cmm.(xyz) <- cmm.(xyz) - 2; let v3 = vrr angMom_a cmm totAngMom_a (totAngMom_c-2) in @@ -126,11 +132,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) ) in let result = - let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in - am.(xyz) <- am.(xyz) - 1; - if am.(xyz) lor cm.(xyz) < 0 then result else + if axyz < 1 || cxyz < 1 then result else let f5 = - (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 + (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 in if (abs_float f5 < cutoff) then result else let v5 = @@ -154,20 +158,20 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) (* 8_448_486 *) match totAngMom_b with - | 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) + | 0 -> (* 0 *) (vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c).(0) | 1 -> (* 5_045_008 *) 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 ap angMom_c (totAngMom_a+1) totAngMom_c + vrr (ap.(0),ap.(1),ap.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) (totAngMom_a+1) totAngMom_c in let f2 = (Coordinate.coord center_ab xyz) in if (abs_float f2 < cutoff) then v1.(0) else let v2 = - vrr angMom_a angMom_c totAngMom_a totAngMom_c + vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c in v1.(0) +. f2 *. v2.(0) | _ -> @@ -201,7 +205,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d) match (totAngMom_b, totAngMom_d) with | (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then - (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0) + (vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c).(0) else hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c | (_,_) ->