Integer overflow due to the type casting issue in numpy-2.0 (fix pysc…

…f#2481)
sunqm · Nov 4, 2024 · 3a72148 · 3a72148
1 parent e66bb81
commit 3a72148
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Showing 4 changed files with 5 additions and 5 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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: