mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-17 19:01:43 +02:00
Check whether MO basis has been initialized before computations. #32
This commit is contained in:
parent
c1c5a4a8aa
commit
5a095c490d
@ -377,6 +377,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
if (!ctx->mo_basis.provided) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_NOT_PROVIDED,
|
||||||
|
"qmckl_mo_basis",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
/* Compute if necessary */
|
/* Compute if necessary */
|
||||||
if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {
|
if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user