diff --git a/linear_algebra/lib/matrix.ml b/linear_algebra/lib/matrix.ml index 74095a3..ee77ed0 100644 --- a/linear_algebra/lib/matrix.ml +++ b/linear_algebra/lib/matrix.ml @@ -382,7 +382,24 @@ let qr a = q, r -let (%:) t (i,j) = t.{i,j} +let exponential a = + assert (dim1 a = dim2 a); + let a = to_bigarray_inplace a in + let n = Mat.dim1 a in + let a2 = Lacaml.D.gemm a a in + let (lv, wr, _wi, rv) = Lacaml.D.geev a2 in + let tau = Vec.map (fun x -> -. sqrt x) wr in + let cos_tau = + Mat.init_cols n n (fun i j -> + if i<>j then 0. else cos tau.{i}) + in + let sin_tau = + Mat.init_cols n n (fun i j -> + if i<>j then 0. else (sin tau.{i}) /. tau.{i}) + in + let g = Lacaml.D.gemm in + Mat.add (g lv @@ g cos_tau rv) (g lv @@ g sin_tau @@ g rv a) + |> of_bigarray_inplace let to_file ~filename ?(sym=false) ?(cutoff=0.) t = @@ -411,6 +428,7 @@ let to_file ~filename ?(sym=false) ?(cutoff=0.) t = +let (%:) t (i,j) = t.{i,j} let set t i j v = t.{i,j} <- v diff --git a/linear_algebra/lib/matrix.mli b/linear_algebra/lib/matrix.mli index 46f3090..55466b8 100644 --- a/linear_algebra/lib/matrix.mli +++ b/linear_algebra/lib/matrix.mli @@ -279,7 +279,6 @@ val gemm_tn_trace: ('b,'a) t -> ('b,'c) t -> float val gemm_tt_trace: ('b,'a) t -> ('c,'b) t -> float (** Computes the trace of a GEMM with [~transa=`T] and [~transb=`T]. *) - val svd: ('a,'b) t -> ('a,'b) t * 'b Vector.t * ('b,'b) t (** Singular value decomposition of A(m,n) when m >= n. *) @@ -298,6 +297,9 @@ val normalize_mat_inplace : ('a,'b) t -> unit val diagonalize_symm : ('a,'a) t -> ('a,'a) t * 'a Vector.t (** Diagonalize a symmetric matrix. Returns the eigenvectors and the eigenvalues. *) +val exponential : ('a,'a) t -> ('a,'a) t +(** Computes the exponential of a square matrix. *) + val xt_o_x : o:('a,'a) t -> x:('a,'b) t -> ('b,'b) t (** Computes {% $\mathbf{X^\dag\, O\, X}$ %} *) diff --git a/mo/lib/basis.ml b/mo/lib/basis.ml index 7e8c619..a675274 100644 --- a/mo/lib/basis.ml +++ b/mo/lib/basis.ml @@ -109,6 +109,7 @@ let values t point = let a = Ao.Basis.values (Simulation.ao_basis t.simulation) point in Matrix.gemv_t c a + let of_hartree_fock hf = let mo_coef = HF.eigenvectors hf in let simulation = HF.simulation hf in