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If nelec != nup+ndn, rewrite nelec

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Anthony Scemama 2022-03-31 13:55:50 +02:00
parent 15c8e10184
commit e43dde90d9
1 changed files with 3 additions and 1 deletions
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src/templates_front/templator_front.org
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@ -1426,7 +1426,9 @@ trexio_pre_close (trexio_t* file)
if (rc != TREXIO_SUCCESS) return rc;
if (nelec != nup + ndn) {
return TREXIO_INVALID_NUM;
nelec = nup + ndn;
rc = trexio_write_electron_num(file, nelec);
if (rc != TREXIO_SUCCESS) return rc;
}
} else if (has_up && has_dn) {
rc = trexio_read_electron_up_num(file, &nup);