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Check if electron is provided in provide shell vgl.

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This commit is contained in:
vijay gopal chilkuri 2021-06-25 07:48:54 +05:30
parent 97ad53fd76
commit 7bac20bfae
1 changed files with 7 additions and 0 deletions
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org/qmckl_ao.org
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@ -1871,6 +1871,13 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
"qmckl_ao_basis_shell_vgl",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->ao_basis.shell_vgl_date) {