LCPQ/QCaml
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This commit is contained in:
Anthony Scemama 2020-04-14 15:53:07 +02:00
parent 4dccd121e0
commit a1c29fd3f1
2 changed files with 4 additions and 4 deletions
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2
INSTALL.md
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@ -1,7 +1,7 @@
# Generic installation # Generic installation
```bash ```bash
opam install ocamlbuild lacaml mpi getopt alcotest zarith opam install ocamlbuild ocamlfind lacaml mpi getopt alcotest zarith
``` ```

6
Simulation.ml
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@ -35,15 +35,15 @@ let make ?cartesian:(cartesian=false)
Electrons.make ~multiplicity ~charge nuclei Electrons.make ~multiplicity ~charge nuclei
in in
let chargre = let charge =
Charge.(Nuclei.charge nuclei + Electrons.charge electrons) Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
in in
let ao_basis = let ao_basis =
AOBasis.make ?f12 ~basis ~cartesian nuclei AOBasis.make ?f12 ~basis ~cartesian nuclei
in in
let nuclear_repulsion = let nuclear_repulsion =
Nuclei.repulsion nuclei Nuclei.repulsion nuclei
in in