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https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 00:03:42 +02:00
Fixed parser
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parent
daa408fc9c
commit
cd3304aef8
@ -24,7 +24,7 @@ let read_shell ic =
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try
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try
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let line = input_line ic in
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let line = input_line ic in
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if String.trim line = "$END" then raise End_of_file;
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if String.trim line = "$END" then raise End_of_file;
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Scanf.sscanf line "%c %d " (fun shell n -> shell, n)
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Scanf.sscanf line " %c %d " (fun shell n -> shell, n)
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with
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with
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| End_of_file -> raise No_shell
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| End_of_file -> raise No_shell
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| Scanf.Scan_failure m -> raise (Malformed_shell m)
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| Scanf.Scan_failure m -> raise (Malformed_shell m)
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@ -34,7 +34,7 @@ let read_shell ic =
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| 0 -> []
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| 0 -> []
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| i -> let contraction =
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| i -> let contraction =
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let line = (input_line ic) in
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let line = (input_line ic) in
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try Scanf.sscanf line "%_d %f %f "
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try Scanf.sscanf line " %_d %f %f "
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(fun exponent coefficient -> { exponent ; coefficient })
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(fun exponent coefficient -> { exponent ; coefficient })
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with _ -> raise (Malformed_shell (Printf.sprintf
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with _ -> raise (Malformed_shell (Printf.sprintf
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"Expected %d %c contractions, error at contraction %d:\n%s"
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"Expected %d %c contractions, error at contraction %d:\n%s"
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12
CI/CI.ml
12
CI/CI.ml
@ -611,6 +611,11 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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let mo_basis = Ds.mo_basis det_space in
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let mo_basis = Ds.mo_basis det_space in
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(* While in a sequential region, initiate the parallel
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4-idx transformation to avoid nested parallel jobs
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*)
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ignore @@ MOBasis.two_e_ints mo_basis;
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let e_shift =
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let e_shift =
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let d0 =
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let d0 =
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Ds.determinant_stream det_space
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Ds.determinant_stream det_space
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@ -621,11 +626,6 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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let m_H =
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let m_H =
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(* While in a sequential region, initiate the parallel
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4-idx transformation to avoid nested parallel jobs
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*)
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ignore @@ MOBasis.two_e_ints mo_basis;
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let f =
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let f =
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match Ds.determinants det_space with
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match Ds.determinants det_space with
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| Ds.Arbitrary _ -> create_matrix_arbitrary
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| Ds.Arbitrary _ -> create_matrix_arbitrary
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@ -666,7 +666,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
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in
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in
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let matrix_prod psi =
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let matrix_prod psi =
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let result =
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let result =
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Matrix.parallel_mm ~transa:`T psi m_H
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Matrix.mm ~transa:`T psi m_H
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|> Matrix.transpose
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|> Matrix.transpose
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in
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in
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Parallel.broadcast (lazy result)
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Parallel.broadcast (lazy result)
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@ -70,6 +70,7 @@ let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
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let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename ?(state=1) () =
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let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename ?(state=1) () =
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let det_space =
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let det_space =
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DeterminantSpace.fci_of_mo_basis mo_basis ~frozen_core
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DeterminantSpace.fci_of_mo_basis mo_basis ~frozen_core
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in
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in
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@ -216,9 +216,11 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
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let aux_num = MOBasis.size aux_basis in
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let aux_num = MOBasis.size aux_basis in
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(* Fire calculation of F12 and ERI *)
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(* While in a sequential region, initiate the parallel
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ignore @@ MOBasis.f12_ints aux_basis ;
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4-idx transformation to avoid nested parallel jobs
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ignore @@ MOBasis.two_e_ints aux_basis ;
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*)
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ignore @@ MOBasis.two_e_ints aux_basis;
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ignore @@ MOBasis.f12_ints aux_basis;
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(* Compute the <ij|QHF|kl> integrals *)
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(* Compute the <ij|QHF|kl> integrals *)
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if Parallel.master then Printf.eprintf "Computing HF12 integrals\n%!";
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if Parallel.master then Printf.eprintf "Computing HF12 integrals\n%!";
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@ -391,16 +391,14 @@ let to_list data =
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let broadcast t =
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let broadcast t =
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Parallel.InterNode.broadcast (lazy t)
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(*
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let size =
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let size =
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Parallel.broadcast (lazy t.size)
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Parallel.InterNode.broadcast (lazy t.size)
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in
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in
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let bufsize = size * size * size in
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let bufsize = size * size * size in
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let stream = to_stream t in
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let stream = to_stream t in
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let rec iterate () =
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let rec iterate () =
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let buffer =
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let buffer =
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Parallel.broadcast (lazy (
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Parallel.InterNode.broadcast (lazy (
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if Stream.peek stream = None then None else
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if Stream.peek stream = None then None else
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Some (Array.init bufsize (fun _ ->
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Some (Array.init bufsize (fun _ ->
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try Some (Stream.next stream)
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try Some (Stream.next stream)
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@ -412,7 +410,7 @@ let broadcast t =
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| None -> ()
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| None -> ()
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| Some buffer ->
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| Some buffer ->
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begin
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begin
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if not Parallel.master then
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if not Parallel.InterNode.master then
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Array.iter (fun x ->
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Array.iter (fun x ->
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match x with
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match x with
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| Some {i_r1 ; j_r2 ; k_r1 ; l_r2 ; value} ->
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| Some {i_r1 ; j_r2 ; k_r1 ; l_r2 ; value} ->
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@ -422,7 +420,6 @@ let broadcast t =
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end
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end
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in iterate ();
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in iterate ();
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t
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t
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*)
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