avoid rebuild int3c2e

pyscf · Oct 13, 2024 · 49f0f65 · 49f0f65
1 parent ed993be
commit 49f0f65
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/gpu4pyscf/df/grad/rhf.py b/gpu4pyscf/df/grad/rhf.py
@@ -161,8 +161,8 @@ def get_jk(mf_grad, mol=None, dm0=None, hermi=0, with_j=True, with_k=True, omega
 
     nao_cart = intopt.mol.nao
     block_size = with_df.get_blksize(nao=nao_cart)
-    intopt.clear()
-    # rebuild with aosym
+
+    intopt = int3c2e.VHFOpt(mol, auxmol, 'int2e')
     intopt.build(mf.direct_scf_tol, diag_block_with_triu=True, aosym=False,
                  group_size_aux=block_size)#, group_size=block_size)
     if not intopt._mol.cart:

diff --git a/gpu4pyscf/df/grad/uhf.py b/gpu4pyscf/df/grad/uhf.py
@@ -159,8 +159,8 @@ def get_jk(mf_grad, mol=None, dm0=None, hermi=0, with_j=True, with_k=True, omega
 
     nao_cart = intopt.mol.nao
     block_size = with_df.get_blksize(nao=nao_cart)
-    intopt.clear()
-    # rebuild with aosym
+
+    intopt = int3c2e.VHFOpt(mol, auxmol, 'int2e')
     intopt.build(mf.direct_scf_tol, diag_block_with_triu=True, aosym=False,
                  group_size_aux=block_size)#, group_size=block_size)
     if not intopt._mol.cart: