mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Checking number of electrons in MOs
This commit is contained in:
parent
4a5806a642
commit
5efd47339a
@ -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 () =
|
||||
|
Loading…
Reference in New Issue
Block a user