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Fix 3e contributions
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CI/F12CI.ml
67
CI/F12CI.ml
@ -70,7 +70,7 @@ let single_matrices hf12_integrals density =
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done;
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*)
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let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
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let hf_ij_non_zero mo_basis hf12_integrals deg_a deg_b ki kj =
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let integrals = [
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let { HF12.
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@ -85,26 +85,20 @@ let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
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let mo_a =
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Bitstring.logand (Sp.bitstring kia) (Sp.bitstring kja)
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|> Bitstring.to_list
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|> Array.of_list
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and mo_b =
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Bitstring.logand (Sp.bitstring kib) (Sp.bitstring kjb)
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|> Bitstring.to_list
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|> Array.of_list
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in
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let aux_mos =
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Util.list_range (MOBasis.size mo_basis) (MOBasis.size aux_basis)
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|> Array.of_list
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in
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let one_e _ _ _ = 0. in
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let two_e i j k l s s' =
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if s = s' then
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hf12_anti.{i,j,k,l} -. (
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(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12_single_anti.{m,j,i,l,k}) 0. mo_b)
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)
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else
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hf12.{i,j,k,l} -. (
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(List.fold_left (fun accu m -> accu +. hf12_single.{m,i,j,k,l}) 0. mo_a) +.
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(List.fold_left (fun accu m -> accu +. hf12_single.{m,j,i,l,k}) 0. mo_b)
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)
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in
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let h = MOBasis.ee_ints aux_basis in
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let two_e_h i j k l s s' =
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if s' <> s then
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@ -115,24 +109,48 @@ let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
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let f = MOBasis.f12_ints aux_basis in
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let two_e_f i j k l s s' =
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let fijkl = F12.get_phys f i j k l
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and fijlk = F12.get_phys f i j l k
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in
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if s' <> s then
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F12.get_phys f i j k l
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0.325 *. fijkl +. 0.125 *. fijlk
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else
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(F12.get_phys f i j k l) -. (F12.get_phys f i j l k)
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0.25 *. (fijkl -. fijlk)
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in
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(*
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let mo_of_s = function
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| Spin.Alfa -> mo_a
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| Spin.Beta -> mo_b
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in
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*)
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let two_e i j k l s s' =
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(
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if s = s' then
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hf12_anti.{i,j,k,l} -. (
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(Array.fold_left (fun accu m -> accu +. hf12_single_anti.{m,i,j,k,l}) 0. mo_a) +.
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(Array.fold_left (fun accu m -> accu +. hf12_single_anti.{m,j,i,l,k}) 0. mo_b) )
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else
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hf12.{i,j,k,l} -. (
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(Array.fold_left (fun accu m -> accu +. hf12_single.{m,i,j,k,l}) 0. mo_a) +.
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(Array.fold_left (fun accu m -> accu +. hf12_single.{m,j,i,l,k}) 0. mo_b) )
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)
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(*
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+. Array.fold_left ( fun accu a -> accu +.
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(Array.fold_left ( fun accu m -> accu +. two_e_h m i m a s s) 0. (mo_of_s s) +.
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Array.fold_left ( fun accu m -> accu +. two_e_h m i m a s s) 0. (mo_of_s @@ Spin.other s) )
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*. (two_e_f a j k l s s') ) 0. aux_mos
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*)
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in
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let three_e i j k l m n s s' s'' =
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List.fold_left (fun accu a -> accu +. two_e_h i j l a s s' *. two_e_f a k m n s' s'') 0. (mo_of_s s' )
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-. List.fold_left (fun accu a -> accu +. two_e_h j i m a s' s *. two_e_f a k l n s s'') 0. (mo_of_s s )
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+. List.fold_left (fun accu a -> accu +. two_e_h j k m a s' s'' *. two_e_f a i n l s'' s ) 0. (mo_of_s s'')
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-. List.fold_left (fun accu a -> accu +. two_e_h k j n a s'' s' *. two_e_f a i m l s' s ) 0. (mo_of_s s' )
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+. List.fold_left (fun accu a -> accu +. two_e_h k i n a s'' s *. two_e_f a j l m s s' ) 0. (mo_of_s s )
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-. List.fold_left (fun accu a -> accu +. two_e_h i k l a s s'' *. two_e_f a j n m s'' s' ) 0. (mo_of_s s'')
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Array.fold_left (fun accu a -> accu +. two_e_h i j l a s s' *. two_e_f a k m n s' s'') 0. aux_mos
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-. Array.fold_left (fun accu a -> accu +. two_e_h j i m a s' s *. two_e_f a k l n s s'') 0. aux_mos
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+. Array.fold_left (fun accu a -> accu +. two_e_h j k m a s' s'' *. two_e_f a i n l s'' s ) 0. aux_mos
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-. Array.fold_left (fun accu a -> accu +. two_e_h k j n a s'' s' *. two_e_f a i m l s' s ) 0. aux_mos
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+. Array.fold_left (fun accu a -> accu +. two_e_h k i n a s'' s *. two_e_f a j l m s s' ) 0. aux_mos
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-. Array.fold_left (fun accu a -> accu +. two_e_h i k l a s s'' *. two_e_f a j n m s'' s' ) 0. aux_mos
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in
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(one_e, two_e, Some three_e)
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]
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@ -148,6 +166,9 @@ let dressing_vector ~frozen_core hf12_integrals f12_amplitudes ci =
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let det_space =
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ci.CI.det_space
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in
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let mo_basis =
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Ds.mo_basis det_space
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in
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let m_HF =
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@ -157,7 +178,7 @@ let dressing_vector ~frozen_core hf12_integrals f12_amplitudes ci =
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| Ds.Spin _ -> CI.create_matrix_spin_computed ~nmax:3
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in
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f (fun deg_a deg_b ki kj ->
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hf_ij_non_zero hf12_integrals deg_a deg_b ki kj
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hf_ij_non_zero mo_basis hf12_integrals deg_a deg_b ki kj
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) det_space
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in
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