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F12 without singles
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parent
f88409bfbd
commit
55b58268f8
18
CI/F12CI.ml
18
CI/F12CI.ml
@ -61,7 +61,7 @@ let hf_ij mo_basis ki kj =
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[ h_ij mo_basis ki kj ; f_ij mo_basis ki kj ]
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[ h_ij mo_basis ki kj ; f_ij mo_basis ki kj ]
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let is_internal det_space =
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let is_a_double det_space =
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let mo_class = DeterminantSpace.mo_class det_space in
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let mo_class = DeterminantSpace.mo_class det_space in
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let mo_num = Array.length @@ MOClass.mo_class_array mo_class in
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let mo_num = Array.length @@ MOClass.mo_class_array mo_class in
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let m l =
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let m l =
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@ -83,8 +83,8 @@ let is_internal det_space =
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and b = Bitstring.logand aux_mask beta
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and b = Bitstring.logand aux_mask beta
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in
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in
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match Bitstring.popcount a + Bitstring.popcount b with
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match Bitstring.popcount a + Bitstring.popcount b with
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| 1 | 2 -> false
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| 2 -> true
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| _ -> true
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| _ -> false
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let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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@ -107,13 +107,12 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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|> DeterminantSpace.determinant_stream
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|> DeterminantSpace.determinant_stream
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in
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in
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(* Select only singly and doubly excited determinants
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(* Select only doubly excited determinants wrt FCI space *)
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wrt FCI space *)
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Stream.from (fun _ ->
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Stream.from (fun _ ->
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try
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try
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let rec result () =
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let rec result () =
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let ki = Stream.next s in
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let ki = Stream.next s in
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if is_internal ci.CI.det_space ki then
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if not (is_a_double ci.CI.det_space ki) then
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result ()
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result ()
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else
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else
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Some ki
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Some ki
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@ -227,15 +226,12 @@ Printf.printf "Add aux basis\n%!";
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MOBasis.of_mo_basis s mo_basis
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MOBasis.of_mo_basis s mo_basis
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in
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in
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let () =
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let () =
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Printf.printf "F12 ints\n%!";
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ignore @@ MOBasis.f12_ints aux_basis
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ignore @@ MOBasis.f12_ints aux_basis
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in
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in
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let () =
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let () =
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Printf.printf "2e ints\n%!";
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ignore @@ MOBasis.two_e_ints aux_basis
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ignore @@ MOBasis.two_e_ints aux_basis
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in
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in
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Printf.printf "det space\n%!";
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let det_space =
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let det_space =
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DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num
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DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num
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in
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in
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@ -269,12 +265,16 @@ Printf.printf "det space\n%!";
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|> Matrix.to_mat
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|> Matrix.to_mat
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in
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in
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Printf.printf "Cmax : %e\n" psi.{column_idx,state};
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Printf.printf "Norm : %e\n" (sqrt (gemm ~transa:`T delta delta).{state,state});
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let f = 1.0 /. psi.{column_idx,state} in
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let f = 1.0 /. psi.{column_idx,state} in
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let delta_00 =
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let delta_00 =
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(* Delta_00 = {% $\sum_{j \ne x} delta_j c_j / c_x$ %} *)
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(* Delta_00 = {% $\sum_{j \ne x} delta_j c_j / c_x$ %} *)
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f *. ( (gemm ~transa:`T delta psi).{state,state} -.
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f *. ( (gemm ~transa:`T delta psi).{state,state} -.
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delta.{column_idx,state} *. psi.{column_idx,state} )
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delta.{column_idx,state} *. psi.{column_idx,state} )
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in
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in
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Printf.printf "Delta_00 : %e %e\n" delta.{column_idx,state} delta_00;
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delta.{column_idx,state} <- delta.{column_idx,state} -. delta_00;
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delta.{column_idx,state} <- delta.{column_idx,state} -. delta_00;
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let diagonal =
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let diagonal =
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