fix a bug in KUGWAC that doesn't generate proper GDF when using LDA/G…

…GA functionals
hungpham2017 · Nov 24, 2023 · ad0f560 · ad0f560
1 parent ad72f25
commit ad0f560
Showing 1 changed file with 3 additions and 0 deletions.
diff --git 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])