From fc57cbe038a1aaf1655efed6264bf5fd69d91599 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 9 Sep 2024 09:34:34 -0700 Subject: [PATCH] Improve df auxbasis output messages --- pyscf/df/addons.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/pyscf/df/addons.py b/pyscf/df/addons.py index 6ae25b52be..eef19180a1 100644 --- a/pyscf/df/addons.py +++ b/pyscf/df/addons.py @@ -150,6 +150,9 @@ def aug_etb_for_dfbasis(mol, dfbasis=DFBASIS, beta=ETB_BETA, etb = _aug_etb_element(nuc_charge, basis, beta) if etb: newbasis[symb] = gto.expand_etbs(etb) + for l, n, emin, beta in etb: + logger.info(mol, 'l = %d, exps = %s * %g^n for n = 0..%d', + l, emin, beta, n-1) else: raise RuntimeError(f'Failed to generate even-tempered auxbasis for {symb}')