PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 12:23:43 +01:00
Code Releases Activity

Checking number of electrons in MOs

Browse Source
This commit is contained in:
Anthony Scemama 2019-09-02 15:55:44 +02:00
parent 4a5806a642
commit 5efd47339a
1 changed files with 9 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
ocaml/Input_mo_basis.ml
View File

@ -65,8 +65,15 @@ end = struct
let read_mo_num () =
Ezfio.get_mo_basis_mo_num ()
|> MO_number.of_int
let elec_alpha_num =
Ezfio.get_electrons_elec_alpha_num ()
in
let result =
Ezfio.get_mo_basis_mo_num ()
in
if result < elec_alpha_num then
failwith "More alpha electrons than MOs";
MO_number.of_int result
let read_mo_class () =