LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-10 21:18:29 +01:00
Code Issues Releases Wiki Activity

Modifying qp_create_ezfio_from_xyz.ml

Browse Source
This commit is contained in:
Anthony Scemama 2014-09-17 22:15:39 +02:00
parent 61d54ffbfc
commit 6955bbe816
2 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -81,6 +81,8 @@ File : %s\n" c m b xyz_file;
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords); ~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
(* Write Basis set *) (* Write Basis set *)
let basis =
let long_basis = Long_basis
;; ;;

5
ocaml/qp_set_mo_class.ml
View File

@ -244,9 +244,10 @@ let spec =
let command = let command =
Command.basic Command.basic
~summary: "Set the orbital classes in an EZFIO directory" ~summary: "Quantum Package command"
~readme:(fun () -> ~readme:(fun () ->
"The range of MOs has the form : \"[36-53,72-107,126-131]\" "Set the orbital classes in an EZFIO directory
The range of MOs has the form : \"[36-53,72-107,126-131]\"
") ")
spec spec
(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename ) (fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )