mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-15 02:23:38 +01:00
Anthony Scemama
c56c3ea851
- Implemented SRMC and DMC - Using (E_new+E_old)/2 in DMC weight reduces time step errors - Branching weight is present in E_loc accumulation - Introduces Error in Message.ml
25 lines
400 B
OCaml
25 lines
400 B
OCaml
open Core.Std
|
|
|
|
|
|
let run ezfio_filename =
|
|
Qputils.set_ezfio_filename ezfio_filename;
|
|
Status.write Status.Stopping
|
|
|
|
|
|
let spec =
|
|
let open Command.Spec in
|
|
empty
|
|
+> anon ("ezfio_file" %: string)
|
|
|
|
let command =
|
|
Command.basic
|
|
~summary: "Stop a running calculation"
|
|
~readme:(fun () ->
|
|
"
|
|
Stop a running calculation
|
|
")
|
|
spec
|
|
(fun ezfio_file () -> run ezfio_file )
|
|
|
|
|