From 3a72148989d115c65b669dc0d1d4711bf7342469 Mon Sep 17 00:00:00 2001
From: Qiming Sun <osirpt.sun@gmail.com>
Date: Mon, 4 Nov 2024 07:59:10 -0800
Subject: [PATCH] Integer overflow due to the type casting issue in numpy-2.0
 (fix #2481)

---
 pyscf/ao2mo/_ao2mo.py  | 2 +-
 pyscf/df/incore.py     | 2 +-
 pyscf/df/outcore.py    | 4 ++--
 pyscf/gto/moleintor.py | 2 +-
 4 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/pyscf/ao2mo/_ao2mo.py b/pyscf/ao2mo/_ao2mo.py
index d01ad14229..83a899eb16 100644
--- a/pyscf/ao2mo/_ao2mo.py
+++ b/pyscf/ao2mo/_ao2mo.py
@@ -73,7 +73,7 @@ def nr_e1fill(intor, sh_range, atm, bas, env,
     natm = ctypes.c_int(c_atm.shape[0])
     nbas = ctypes.c_int(c_bas.shape[0])
     ao_loc = make_loc(bas, intor)
-    nao = ao_loc[-1]
+    nao = int(ao_loc[-1])
 
     klsh0, klsh1, nkl = sh_range
 
diff --git a/pyscf/df/incore.py b/pyscf/df/incore.py
index f1497fa5c6..8710b5ade3 100644
--- a/pyscf/df/incore.py
+++ b/pyscf/df/incore.py
@@ -155,7 +155,7 @@ def cholesky_eri(mol, auxbasis='weigend+etb', auxmol=None,
     atm, bas, env = gto.mole.conc_env(mol._atm, mol._bas, mol._env,
                                       auxmol._atm, auxmol._bas, auxmol._env)
     ao_loc = gto.moleintor.make_loc(bas, int3c)
-    nao = ao_loc[mol.nbas]
+    nao = int(ao_loc[mol.nbas])
 
     if aosym == 's1':
         nao_pair = nao * nao
diff --git a/pyscf/df/outcore.py b/pyscf/df/outcore.py
index 5872d61f9a..98c8f5be17 100644
--- a/pyscf/df/outcore.py
+++ b/pyscf/df/outcore.py
@@ -146,8 +146,8 @@ def cholesky_eri_b(mol, erifile, auxbasis='weigend+etb', dataname='j3c',
     atm, bas, env = gto.mole.conc_env(mol._atm, mol._bas, mol._env,
                                       auxmol._atm, auxmol._bas, auxmol._env)
     ao_loc = gto.moleintor.make_loc(bas, int3c)
-    nao = ao_loc[mol.nbas]
-    naoaux = ao_loc[-1] - nao
+    nao = int(ao_loc[mol.nbas])
+    naoaux = int(ao_loc[-1] - nao)
     if aosym == 's1':
         nao_pair = nao * nao
         buflen = min(max(int(max_memory*.24e6/8/naoaux/comp), 1), nao_pair)
diff --git a/pyscf/gto/moleintor.py b/pyscf/gto/moleintor.py
index 4c6a4ce8cf..6072e89f0c 100644
--- a/pyscf/gto/moleintor.py
+++ b/pyscf/gto/moleintor.py
@@ -594,7 +594,7 @@ def getints4c(intor_name, atm, bas, env, shls_slice=None, comp=1,
     if aosym == 's8':
         assert (shls_slice is None)
         from pyscf.scf import _vhf
-        nao = ao_loc[-1]
+        nao = int(ao_loc[-1])
         nao_pair = nao*(nao+1)//2
         out = numpy.ndarray((nao_pair*(nao_pair+1)//2), buffer=out)
         if nao_pair == 0: