diff --git a/INSTALL.md b/INSTALL.md index fc12576..9140d3f 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -1,7 +1,7 @@ # Generic installation ```bash -opam install ocamlbuild lacaml mpi getopt alcotest zarith +opam install ocamlbuild ocamlfind lacaml mpi getopt alcotest zarith ``` diff --git a/Simulation.ml b/Simulation.ml index c8287bd..2a1726f 100644 --- a/Simulation.ml +++ b/Simulation.ml @@ -35,15 +35,15 @@ let make ?cartesian:(cartesian=false) Electrons.make ~multiplicity ~charge nuclei in - let chargre = + let charge = Charge.(Nuclei.charge nuclei + Electrons.charge electrons) in - let ao_basis = + let ao_basis = AOBasis.make ?f12 ~basis ~cartesian nuclei in - let nuclear_repulsion = + let nuclear_repulsion = Nuclei.repulsion nuclei in