`int2c2e` doesn't work

[n-gao]

It appears that the int2c2e function is not working properly. The following code doesn't work

import pyscf
from pyscf.df.addons import make_auxmol
from gpu4pyscf.df.int3c2e import get_int2c2e
m = pyscf.gto.M(atom='''
        C   -1.1367    0.0103    0.0000
        C    0.1372   -0.0024    0.0000
        C    1.0258    1.2064    0.0000
        C    2.3997    1.1549    0.0000
        O    2.9930    0.0003    0.0000
        O    3.0209    2.3217    0.0000
        C    1.0136    2.4426    0.0000
        C   -0.3603    2.4961    0.0000
        H   -2.0364   -0.6442    0.0000
        H    1.7805   -0.5956    0.0000
        H   -2.0216    0.6637    0.0000
        H    0.0660   -1.0129    0.0000
        O   -0.5710    3.7755    0.0000
        C    3.9200    0.9435    0.0000
        H   -1.2845    3.9715    0.0000
        H    4.5367    1.2207    0.0000
    ''', basis='6-31G(d)')
aux_mol = make_auxmol(m, 'weigend')
int2c2e = get_int2c2e(m, aux_mol)

Error

---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
Cell In[19], [line 23](vscode-notebook-cell:?execution_count=19&line=23)
      [4](vscode-notebook-cell:?execution_count=19&line=4) m = pyscf.gto.M(atom='''
      [5](vscode-notebook-cell:?execution_count=19&line=5)         C   -1.1367    0.0103    0.0000
      [6](vscode-notebook-cell:?execution_count=19&line=6)         C    0.1372   -0.0024    0.0000
   (...)
     [20](vscode-notebook-cell:?execution_count=19&line=20)         H    4.5367    1.2207    0.0000
     [21](vscode-notebook-cell:?execution_count=19&line=21)     ''', basis='6-31G(d)')
     [22](vscode-notebook-cell:?execution_count=19&line=22) aux_mol = make_auxmol(m, 'weigend')
---> [23](vscode-notebook-cell:?execution_count=19&line=23) int2c2e = get_int2c2e(m, aux_mol)

File /ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1563, in get_int2c2e(mol, auxmol, direct_scf_tol)
   [1561](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1561) intopt = VHFOpt(mol, auxmol, 'int2e')
   [1562](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1562) intopt.build(direct_scf_tol, diag_block_with_triu=True, aosym=True)
-> [1563](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1563) int2c = get_int2c2e_sorted(mol, auxmol, intopt=intopt)
   [1564](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1564) aux_idx = np.argsort(intopt.aux_ao_idx)
   [1565](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1565) int2c = int2c[np.ix_(aux_idx, aux_idx)]

File /ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1478, in get_int2c2e_sorted(mol, auxmol, intopt, direct_scf_tol, aosym, omega, stream)
   [1476](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1476) strides = np.array([1, naux_cart, naux_cart, naux_cart*naux_cart], dtype=np.int32)
   [1477](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1477) for k_id, log_q_k in enumerate(intopt.aux_log_qs):
-> [1478](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1478)     bins_locs_k = _make_s_index_offsets(log_q_k, nbins)
   [1479](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1479)     cp_k_id = k_id + len(intopt.log_qs)
   [1480](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/df/int3c2e.py:1480)     for l_id, log_q_l in enumerate(intopt.aux_log_qs):

File /ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1014, in _make_s_index_offsets(log_q, nbins, cutoff)
   [1012](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1012) scale = nbins / np.log(min(cutoff, .1))
   [1013](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1013) s_index = np.floor(scale * log_q).astype(np.int32)
-> [1014](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1014) bins = np.bincount(s_index)
   [1015](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1015) if bins.size < nbins:
   [1016](https://vscode-remote+ssh-002dremote-002bgpu06.vscode-resource.vscode-cdn.net/ceph/ssd/staff/gaoni/repos/mldft/.venv/lib/python3.12/site-packages/gpu4pyscf/scf/hf.py:1016)     bins = np.append(bins, np.zeros(nbins-bins.size, dtype=np.int32))

ValueError: 'list' argument must have no negative elements

Python 3.12.5 gpu4pyscf-cuda12x 1.0.2 gpu4pyscf-libxc-cuda12x 0.5 pyscf 2.6.2 numpy 1.26.4 cupy-cuda12x 13.3.0 cudatoolkit 12.5.0