mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-29 22:33:41 +02:00
- 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
33 lines
580 B
OCaml
33 lines
580 B
OCaml
open Core.Std
|
|
|
|
|
|
let run ezfio_filename =
|
|
Qputils.set_ezfio_filename ezfio_filename;
|
|
let qmcchem_info =
|
|
Lazy.force Qmcchem_config.qmcchem_info
|
|
in
|
|
let prog, args =
|
|
qmcchem_info,
|
|
[ qmcchem_info ; ezfio_filename ]
|
|
in
|
|
ignore @@
|
|
Unix.exec ~prog ~args ()
|
|
|
|
|
|
let spec =
|
|
let open Command.Spec in
|
|
empty
|
|
+> anon ("ezfio_file" %: string)
|
|
|
|
let command =
|
|
Command.basic
|
|
~summary: "Display info on an EZFIO database"
|
|
~readme:(fun () ->
|
|
"
|
|
Display info on an EZFIO database
|
|
")
|
|
spec
|
|
(fun ezfio_file () -> run ezfio_file )
|
|
|
|
|