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Hartree-Fock OK
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@ -329,7 +329,6 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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result
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(*
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and trr_v angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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@ -340,123 +339,120 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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try Zmap.find map_2d.(0) key with
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| Not_found ->
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let result =
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let xyz = get_xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let expo_inv_q_over_p =
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Array.mapi (fun l expo_inv_p_l ->
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let expo_p_l = 1./.expo_inv_p_l in
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Array.mapi (fun k expo_inv_q_k ->
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expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p
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in
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let result = None in
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let xyz = get_xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let expo_inv_q_over_p =
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Array.mapi (fun l expo_inv_p_l ->
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let expo_p_l = 1./.expo_inv_p_l in
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Array.mapi (fun k expo_inv_q_k ->
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expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p
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in
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let result = None in
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let result =
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if cmxyz < 1 then result else
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let f = 0.5 *. (float_of_int cmxyz) in
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if abs_float f < cutoff then result else
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begin
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let cmm = Powers.decr xyz cm in
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match result, trr_v angMom_a cmm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v3 ->
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Some (Array.init np (fun l ->
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let v3_l = v3.(l) in
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Array.mapi (fun k v3_lk ->
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) )
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| Some result, Some v3 ->
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(Array.iteri (fun l v3_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v3_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) v3 ; Some result)
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end
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in
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let result =
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match result, trr_v angMom_a cm with
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let result =
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if cmxyz < 1 then result else
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begin
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let f = 0.5 *. (float_of_int cmxyz) in
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let cmm = Powers.decr xyz cm in
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match result, trr_v angMom_a cmm with
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| None, None -> None
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| None, Some v3 ->
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Some (Array.init np (fun l ->
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let v3_l = v3.(l) in
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Array.mapi (fun k v3_lk ->
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) )
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| Some result, None -> Some result
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| None, Some v1 ->
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Some (Array.init np (fun l ->
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let v1_l = v1.(l)
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and cpa = (center_pa xyz).(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.mapi (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) )
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| Some result, Some v1 ->
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(Array.iteri (fun l v1_l ->
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let cpa = (center_pa xyz).(l)
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and result_l = result.(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.iteri (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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result_l.(k) <- result_l.(k) +.
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) v1 ; Some result)
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in
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let result =
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if cmxyz < 0 then result else
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begin
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let ap = Powers.incr xyz angMom_a in
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match result, trr_v ap cm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v4 ->
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Some (Array.init np (fun l ->
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let v4_l = v4.(l) in
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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Array.mapi (fun k v4_lk ->
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) )
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| Some result, Some v4 ->
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(Array.iteri (fun l v4_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v4_lk ->
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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result_l.(k) <- result_l.(k)
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) v4 ; Some result)
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end
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in
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let result =
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) in
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if abs_float f < cutoff then result else
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begin
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let am = Powers.decr xyz angMom_a in
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match result, trr_v am cm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v2 ->
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Some (Array.init np (fun l ->
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let v2_l = v2.(l) in
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Array.mapi (fun k v2_lk ->
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) )
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| Some result, Some v2 ->
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(Array.iteri (fun l v2_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v2_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) v2; Some result)
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end
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in result
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in
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Zmap.add map_2d.(0) key result;
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result
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*)
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| Some result, Some v3 ->
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(Array.iteri (fun l v3_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v3_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) v3 ; Some result)
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end
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in
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let result =
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begin
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match result, trr_v angMom_a cm with
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| Some result, None -> Some result
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| Some result, Some v1 ->
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(Array.iteri (fun l v1_l ->
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let cpa = (center_pa xyz).(l)
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and result_l = result.(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.iteri (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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result_l.(k) <- result_l.(k) +.
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) v1 ; Some result)
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| None, None -> None
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| None, Some v1 ->
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Some (Array.init np (fun l ->
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let v1_l = v1.(l)
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and cpa = (center_pa xyz).(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.mapi (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) )
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end
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in
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let result =
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if cmxyz < 0 then result else
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begin
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let ap = Powers.incr xyz angMom_a in
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match result, trr_v ap cm with
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| Some result, None -> Some result
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| Some result, Some v4 ->
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(Array.iteri (fun l v4_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v4_lk ->
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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result_l.(k) <- result_l.(k)
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) v4 ; Some result)
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| None, None -> None
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| None, Some v4 ->
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Some (Array.init np (fun l ->
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let v4_l = v4.(l) in
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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Array.mapi (fun k v4_lk ->
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) )
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end
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in
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let result =
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if axyz < 1 then result else
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begin
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let f = 0.5 *. (float_of_int axyz) in
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let am = Powers.decr xyz angMom_a in
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match result, trr_v am cm with
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| Some result, None -> Some result
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| Some result, Some v2 ->
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(Array.iteri (fun l v2_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v2_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) v2; Some result)
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| None, None -> None
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| None, Some v2 ->
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Some (Array.init np (fun l ->
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let v2_l = v2.(l) in
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Array.mapi (fun k v2_lk ->
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) )
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end
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in
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Zmap.add map_2d.(0) key result;
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result
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in
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let sum matrix =
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@ -465,11 +461,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let vrr_v a b =
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let v =
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vrr_v 0 a b
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(*
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if Array.length zero_m_array < 10 then vrr_v 0 a b
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if Array.length zero_m_array < 6 then vrr_v 0 a b
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else trr_v a b
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*)
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in
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match v with
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| None -> 0.
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@ -1,4 +1,6 @@
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type t = {
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charge : Charge.t;
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electrons : Electrons.t ;
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basis : Basis.t;
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nuclei : Nuclei.t;
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overlap : Overlap.t lazy_t;
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@ -9,12 +11,21 @@ type t = {
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nuclear_repulsion : float;
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}
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let make ~nuclei ~basis =
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let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
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let electrons =
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Electrons.make ~multiplicity ~charge nuclei
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in
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let charge =
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Array.fold_left (fun accu (e, _) -> accu + Charge.to_int (Element.to_charge e) )
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0 nuclei - Electrons.(electrons.n_alpha + electrons.n_beta)
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|> Charge.of_int
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in
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let overlap =
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lazy (Overlap.of_basis basis)
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in
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{
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basis ; nuclei ; overlap ;
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charge ;
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basis ; nuclei ; electrons ; overlap ;
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overlap_ortho = lazy (Orthonormalization.make (Lazy.force overlap));
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eN_ints = lazy (NucInt.of_basis_nuclei basis nuclei);
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kin_ints = lazy (KinInt.of_basis basis);
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@ -23,12 +34,12 @@ let make ~nuclei ~basis =
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}
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let of_filenames ~basis ~nuclei =
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let of_filenames ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
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let nuclei =
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Nuclei.of_filename ~filename:nuclei
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in
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let basis =
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Basis.of_nuclei_and_basis_filename ~nuclei ~filename:basis
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in
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make ~nuclei ~basis
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make ~charge ~multiplicity ~nuclei basis
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@ -161,3 +161,9 @@ let diagonalize_symm h =
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syevd ~vectors:true ~w v
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in
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v, result
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let xt_o_x o x =
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gemm o x
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|> gemm ~transa:`T x
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@ -30,7 +30,7 @@ let run ~out =
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in
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let s =
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Simulation.of_filenames ~nuclei:nuclei_file ~basis:basis_file
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Simulation.of_filenames ~nuclei:nuclei_file basis_file
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in
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print_endline @@ Nuclei.to_string s.Simulation.nuclei;
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