TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-18 08:53:47 +02:00
Code Issues Projects Releases Wiki Activity

Check whether MO basis has been initialized before computations. #32

Browse Source
This commit is contained in:
v1j4y 2021-09-27 18:39:45 +02:00
parent c1c5a4a8aa
commit 5a095c490d
1 changed files with 7 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
org/qmckl_mo.org
View File

@ -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) {