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

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v1j4y 2021-09-27 18:39:45 +02:00
parent c1c5a4a8aa
commit 5a095c490d
1 changed files with 7 additions and 0 deletions
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org/qmckl_mo.org
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@ -377,6 +377,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
NULL);
}
if (!ctx->mo_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis",
NULL);
}
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {