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Spindet_space ok with frozen core
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ccb4967993
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@ -30,10 +30,7 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis elec_num =
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let occ_mask = m (MOClass.core_mos mo_class)
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and active_mask = m (MOClass.active_mos mo_class)
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in
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let neg_active_mask = Z.neg active_mask in
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Format.printf "%a\n" Util.pp_bitstring occ_mask;
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Format.printf "%a\n" Util.pp_bitstring active_mask;
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Format.printf "%a\n" Util.pp_bitstring neg_active_mask;
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let neg_active_mask = Z.lognot active_mask in
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let spindets =
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Util.bit_permtutations elec_num mo_num
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|> List.filter (fun b -> Z.logand neg_active_mask b = occ_mask)
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@ -173,7 +173,7 @@ let of_rhf hf =
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for i = 1 to 5 do
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e := !e +. 2. *. (t.{i,i} +. v.{i,i})
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done;
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Printf.printf "Energy Mono = %20.15f\n" !e;
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Printf.printf "Energy one-e = %20.15f\n" !e;
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let e2 = ref 0. in
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for i = 1 to 5 do
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for j = i+1 to 5 do
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@ -186,8 +186,8 @@ let of_rhf hf =
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e2 := !e2 +. ERI.get_phys g i j i j
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done;
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done;
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Printf.printf "Energy bi = %20.15f\n" !e2;
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Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2)
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Printf.printf "Energy two-e = %20.15f\n" !e2;
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Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2)
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in
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result
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