From ad0f56037e084f051e5b08ebd5938fd01d230415 Mon Sep 17 00:00:00 2001
From: Jiachen Li <jiachen.li@duke.edu>
Date: Tue, 21 Nov 2023 23:37:04 -0500
Subject: [PATCH] fix a bug in KUGWAC that doesn't generate proper GDF when
 using LDA/GGA functionals

---
 pyscf/pbc/gw/kugw_ac.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/pyscf/pbc/gw/kugw_ac.py b/pyscf/pbc/gw/kugw_ac.py
index 8481b7a343..e61197496d 100644
--- a/pyscf/pbc/gw/kugw_ac.py
+++ b/pyscf/pbc/gw/kugw_ac.py
@@ -86,6 +86,9 @@ def kernel(gw, mo_energy, mo_coeff, orbs=None,
     uhf = scf.KUHF(gw.mol, gw.kpts, exxdiv=exxdiv)
     uhf.with_df = gw.with_df
     uhf.with_df._cderi = gw.with_df._cderi
+    if uhf.with_df._j_only:
+        logger.debug(gw, 'Rebuild CDERI for exchange integrals')
+        uhf.with_df.build(j_only=False)
     vk = uhf.get_veff(gw.mol,dm_kpts=dm)
     vj = uhf.get_j(gw.mol,dm_kpts=dm)
     vk[0] = vk[0] - (vj[0] + vj[1])