LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-21 11:53:31 +01:00
Code Releases Activity

Huckel is the default in run_hartree_fock

Browse Source
This commit is contained in:
Anthony Scemama 2020-05-20 23:51:05 +02:00
parent 7b9bb6aca6
commit e163b9aefb
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
run_hartree_fock.ml
View File

@ -54,7 +54,7 @@ let () =
let guess =
match Command_line.get "guess" with
| None -> `Hcore
| None -> `Huckel
| Some filename ->
let s_guess = Simulation.of_filenames
~charge ~multiplicity ~nuclei:nuclei_file filename in