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68 lines
1.2 KiB
OCaml
68 lines
1.2 KiB
OCaml
type 'a t =
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{
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p : 'a Vector.t list;
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e : 'a Vector.t list;
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m : int;
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mmax : int;
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}
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let make ?mmax:(mmax=15) () =
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assert (mmax > 1);
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{
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p = [];
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e = [];
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m = 0 ;
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mmax;
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}
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let append ~p ~e diis =
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let update v l =
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if diis.m < diis.mmax then
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v :: l
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else
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match List.rev l with
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| [] -> assert false
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| _ :: rest -> v :: List.rev rest
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in
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{ diis with
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p = update p diis.p;
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e = update e diis.e;
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m = min diis.mmax (diis.m+1);
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}
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type nvec
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type one
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let next diis =
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let e = Matrix.of_col_vecs_list diis.e
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and p = Matrix.of_col_vecs_list diis.p
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in
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let a =
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let rec aux m =
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let a = Matrix.make (m+1) (m+1) 1. in
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let ax = Matrix.to_bigarray_inplace a in
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ax.{m+1,m+1} <- 0.;
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Matrix.gemm_tn_inplace ~c:a ~m ~n:m e e;
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if m > 1 && Matrix.sycon a > 1.e-14 then
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(aux [@tailcall]) (m-1)
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else a
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in
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aux diis.m
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in
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let m = Matrix.dim1 a - 1 in
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let c : (nvec,one) Matrix.t = Matrix.make0 (m+1) 1 in
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let cx = Matrix.to_bigarray_inplace c in
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cx.{m+1,1} <- 1.;
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Matrix.sysv_inplace a ~b:c ;
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Matrix.gemm_nn ~k:m p c
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|> Matrix.as_vec_inplace
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|> Vector.relabel
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(*
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|> Vector.relabel
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*)
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