diff --git a/Basis/ERI.ml b/Basis/ERI.ml index fab2f2e..cbd1807 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -262,13 +262,13 @@ let of_basis_parallel basis = let t0 = Unix.gettimeofday () in - let ishell = ref 0 in + let ishell = ref max_int in let input_stream = Stream.of_list (List.rev shell_pairs) in let f shell_p = let () = - if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) > !ishell then + if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) < !ishell then (ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ()) in diff --git a/Utils/DIIS.mli b/Utils/DIIS.mli index cfef058..9f1ce66 100644 --- a/Utils/DIIS.mli +++ b/Utils/DIIS.mli @@ -5,7 +5,7 @@ At iteration {% $m$ %}, one has: - {% $\mathbf{p}_m$ %}, a vector of parameters - {% $\mathbf{e}_m$ %}, an approximate error vector -The DIIS approximate solution for iteration $m+1$ is given by +The DIIS approximate solution for iteration {% $m+1$ %} is given by {% \begin{align*} \mathbf{p}_{m+1} & = \sum_{i=1}^m c_i (\mathbf{p}^f + \mathbf{e}_i) \\ diff --git a/Utils/FourIdxStorage.ml b/Utils/FourIdxStorage.ml index 76532cc..d9a89aa 100644 --- a/Utils/FourIdxStorage.ml +++ b/Utils/FourIdxStorage.ml @@ -20,7 +20,7 @@ let key_of_indices ~r1 ~r2 = let f i k = let p, r = if i <= k then i, k else k, i - in p+ (r*r-r)/2 + in p + (r*(r-1))/2 in let p = f i k and q = f j l in f p q