pyscf 2.6.0__py3-none-macosx_11_0_arm64.whl → 2.6.2__py3-none-macosx_11_0_arm64.whl

pyscf/pbc/symm/group.py

@@ -300,7 +300,7 @@ class FiniteGroup(ABC):
                 The indices to reconstruct `conjugacy_mask` from `classes`.
         '''
         _, idx = np.unique(self.conjugacy_mask, axis=0, return_index=True)
-        representatives = np.sort(idx)
+        representatives = np.sort(idx.ravel())
         classes = self.conjugacy_mask[representatives]
         inverse = -np.ones((self.order), dtype=int)
         diff = (self.conjugacy_mask[None,:,:]==classes[:,None,:]).all(axis=-1)

pyscf/scf/__init__.py

@@ -130,7 +130,6 @@ def HF(mol, *args):
 HF.__doc__ = '''
 A wrap function to create SCF class (RHF or UHF).\n
 ''' + hf.SCF.__doc__
-gto.Mole.HF = property(HF)
 
 def RHF(mol, *args):
     if mol.spin == 0:
@@ -141,7 +140,6 @@ def RHF(mol, *args):
     else:
         return ROHF(mol, *args)
 RHF.__doc__ = hf.RHF.__doc__
-gto.Mole.RHF = property(RHF)
 
 def ROHF(mol, *args):
     if mol.nelectron == 1:
@@ -154,7 +152,6 @@ def ROHF(mol, *args):
     else:
         return hf_symm.ROHF(mol, *args)
 ROHF.__doc__ = rohf.ROHF.__doc__
-gto.Mole.ROHF = property(ROHF)
 
 def UHF(mol, *args):
     if mol.nelectron == 1:
@@ -167,7 +164,6 @@ def UHF(mol, *args):
     else:
         return uhf_symm.UHF(mol, *args)
 UHF.__doc__ = uhf.UHF.__doc__
-gto.Mole.UHF = property(UHF)
 
 def GHF(mol, *args):
     if mol.nelectron == 1:
@@ -180,7 +176,6 @@ def GHF(mol, *args):
     else:
         return ghf_symm.GHF(mol, *args)
 GHF.__doc__ = ghf.GHF.__doc__
-gto.Mole.GHF = property(GHF)
 
 def DHF(mol, *args):
     if mol.nelectron == 1:
@@ -190,7 +185,6 @@ def DHF(mol, *args):
     else:
         return dhf.DHF(mol, *args)
 DHF.__doc__ = dhf.DHF.__doc__
-gto.Mole.DHF = property(DHF)
 
 
 def X2C(mol, *args):
@@ -201,7 +195,6 @@ def X2C(mol, *args):
     else:
         return x2c.UHF(mol, *args)
 X2C_HF = X2C
-gto.Mole.X2C = gto.Mole.X2C_HF = property(X2C)
 
 def sfx2c1e(mf):
     '''spin-free (the scalar part) X2C with 1-electron X-matrix'''

pyscf/scf/chkfile.py

@@ -17,6 +17,7 @@
 #
 
 import h5py
+from pyscf.lib import H5FileWrap
 from pyscf.lib.chkfile import load_chkfile_key, load
 from pyscf.lib.chkfile import dump_chkfile_key, dump, save
 from pyscf.lib.chkfile import load_mol, save_mol
@@ -28,7 +29,7 @@ def dump_scf(mol, chkfile, e_tot, mo_energy, mo_coeff, mo_occ,
              overwrite_mol=True):
     '''save temporary results'''
     if h5py.is_hdf5(chkfile) and not overwrite_mol:
-        with h5py.File(chkfile, 'a') as fh5:
+        with H5FileWrap(chkfile, 'a') as fh5:
             if 'mol' not in fh5:
                 fh5['mol'] = mol.dumps()
     else:

pyscf/scf/dhf.py

@@ -624,9 +624,9 @@ employing the updated GWH rule from doi:10.1021/ja00480a005.''')
         if mol is None: mol = self.mol
         if dm is None: dm = self.make_rdm1()
         if self.direct_scf:
-            ddm = numpy.array(dm, copy=False) - numpy.array(dm_last, copy=False)
+            ddm = numpy.array(dm) - numpy.array(dm_last)
             vj, vk = self.get_jk(mol, ddm, hermi=hermi)
-            return numpy.array(vhf_last, copy=False) + vj - vk
+            return numpy.array(vhf_last) + vj - vk
         else:
             vj, vk = self.get_jk(mol, dm, hermi=hermi)
             return vj - vk

pyscf/scf/hf.py

@@ -1569,6 +1569,12 @@ class SCF(lib.StreamObject):
         self._opt = {None: None}
         self._eri = None # Note: self._eri requires large amount of memory
 
+    def __getattr__(self, key):
+        '''Accessing methods post-HF methods or mean-field properties'''
+        # Import all available modules, then retry accessing the attribute
+        from pyscf import __all__  # noqa
+        return object.__getattribute__(self, key)
+
     def check_sanity(self):
         s1e = self.get_ovlp()
         cond = lib.cond(s1e)

pyscf/scf/ucphf.py

@@ -91,7 +91,7 @@ def solve_nos1(fvind, mo_energy, mo_occ, h1,
 
 # h1 shape is (:,nvir+nocc,nocc)
 def solve_withs1(fvind, mo_energy, mo_occ, h1, s1,
-                 max_cycle=20, tol=1e-9, hermi=False, verbose=logger.WARN,
+                 max_cycle=50, tol=1e-9, hermi=False, verbose=logger.WARN,
                  level_shift=0):
     '''For field dependent basis. First order overlap matrix is non-zero.
     The first order orbitals are set to

pyscf/solvent/__init__.py

@@ -12,7 +12,7 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from pyscf.solvent import ddcosmo, pcm
+from pyscf.solvent import ddcosmo
 
 def ddCOSMO(method_or_mol, solvent_obj=None, dm=None):
     '''Initialize ddCOSMO model.

pyscf/x2c/x2c.py

@@ -546,9 +546,9 @@ class SCF(hf.SCF):
         if mol is None: mol = self.mol
         if dm is None: dm = self.make_rdm1()
         if self.direct_scf:
-            ddm = numpy.array(dm, copy=False) - numpy.array(dm_last, copy=False)
+            ddm = numpy.array(dm) - numpy.array(dm_last)
             vj, vk = self.get_jk(mol, ddm, hermi=hermi)
-            return numpy.array(vhf_last, copy=False) + vj - vk
+            return numpy.array(vhf_last) + vj - vk
         else:
             vj, vk = self.get_jk(mol, dm, hermi=hermi)
             return vj - vk

{pyscf-2.6.0.dist-info → pyscf-2.6.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pyscf
-Version: 2.6.0
+Version: 2.6.2
 Summary: PySCF: Python-based Simulations of Chemistry Framework
 Author-email: Qiming Sun <osirpt.sun@gmail.com>
 Maintainer-email: Qiming Sun <osirpt.sun@gmail.com>
@@ -76,9 +76,9 @@ Python-based Simulations of Chemistry Framework
 [![Build Status](https://github.com/pyscf/pyscf/workflows/CI/badge.svg)](https://github.com/pyscf/pyscf/actions?query=workflow%3ACI)
 [![codecov](https://codecov.io/gh/pyscf/pyscf/branch/master/graph/badge.svg)](https://codecov.io/gh/pyscf/pyscf)
 
-2024-06-01
+2024-06-19
 
-* [Stable release 2.6.0](https://github.com/pyscf/pyscf/releases/tag/v2.6.0)
+* [Stable release 2.6.2](https://github.com/pyscf/pyscf/releases/tag/v2.6.2)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

{pyscf-2.6.0.dist-info → pyscf-2.6.2.dist-info}/RECORD

@@ -1,12 +1,12 @@
-pyscf-2.6.0.dist-info/RECORD,,
-pyscf-2.6.0.dist-info/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
-pyscf-2.6.0.dist-info/WHEEL,sha256=S7b8YYk-yJ5La3yIsS368T2_Hd_9s929Seaql3JcY7Q,106
-pyscf-2.6.0.dist-info/NOTICE,sha256=YlSuUNnFSXca-5Ti-dDmsEVgtvvlPYLxPKF1PKfqaQQ,3454
-pyscf-2.6.0.dist-info/top_level.txt,sha256=-PTes7ZVYfXPi-AIPAMR9vCJdPaFCLjwxfdldz9UUpA,6
-pyscf-2.6.0.dist-info/METADATA,sha256=DMx0jt36k0Qk_v4Oi21HSOzr6bZJbDaySlMOKvAY-j4,6268
+pyscf-2.6.2.dist-info/RECORD,,
+pyscf-2.6.2.dist-info/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
+pyscf-2.6.2.dist-info/WHEEL,sha256=9YFD2ehX-e5Qnx9JYX0WQWhBHSnSE8jrOiPHXp7vdGo,105
+pyscf-2.6.2.dist-info/NOTICE,sha256=YlSuUNnFSXca-5Ti-dDmsEVgtvvlPYLxPKF1PKfqaQQ,3454
+pyscf-2.6.2.dist-info/top_level.txt,sha256=-PTes7ZVYfXPi-AIPAMR9vCJdPaFCLjwxfdldz9UUpA,6
+pyscf-2.6.2.dist-info/METADATA,sha256=Mgks7RgDwsbo-xyF9ct3iNNwpW8bNNKU4jiCeSLgeVY,6268
 pyscf/__all__.py,sha256=bUkyxl5GEz6ukXa91bt0koJFZInosdn55NiWARMH0jE,799
 pyscf/post_scf.py,sha256=ez-nFEwDtzoHs5nUyWZYwdX5ja_XT62v0OIp8kIAgvs,256
-pyscf/__init__.py,sha256=-NO-mBuxDFP0WcOh6s2v7i0eN6bSH18zOPQxP1Ove7I,4625
+pyscf/__init__.py,sha256=kiYY67fpNEujHfa0LHGfAJiUtBRnF6IVJxzzxksu4Qs,4625
 pyscf/__config__.py,sha256=igt3YJeoIcVgrxEWwxzZZQ2R61GvuP-4dwLcxY31pUU,1011
 pyscf/grad/roks.py,sha256=KkvOrLgFSE_j_2TJIJ62RNBP7Eygqx1iH-OoepZVnfs,1311
 pyscf/grad/cisd.py,sha256=kkslUCbbxW4tLAQE-ym-TIe35q58a_g_kUdcxFoBh5o,7415
@@ -14,13 +14,13 @@ pyscf/grad/mp2.py,sha256=M9CaKQLs4g_LtPaw8r6CFWhyHN2ysVVnmH7bTtw7Gsk,12227
 pyscf/grad/tduks.py,sha256=Qn_ESv-nXl76hV5slHMHkQRI47Nw6UJXQZvtMYu3nKw,16963
 pyscf/grad/ump2.py,sha256=5gqNMJVUPk9-zcsfkht7-SEYv0mH5KEhJ6SuDrgqs3w,12638
 pyscf/grad/uhf.py,sha256=L5GKiWAVdgGBG8IH9qqfRuxAVNtlkyUIEQH_5YWgxzA,3787
-pyscf/grad/ccsd.py,sha256=YBkSVeifVV559zjeLqMLFeQtMHp6JXQdxCHFo5JcSxs,17917
+pyscf/grad/ccsd.py,sha256=Jdbn42GH6EPSU5ED04Ylw9X6ozgx8tVX2Ltvoi9Aiz0,17907
 pyscf/grad/uccsd_t.py,sha256=DrgSR4iZwRYVgoQGj8YbXxFNruDDnfpt-TPzsDxDJ2k,5040
-pyscf/grad/rhf.py,sha256=9CexS3A1dBhGNgnQ_n2ZDWucOCsuSlBBpaQWze33qg4,17028
+pyscf/grad/rhf.py,sha256=H67-92psdwTbm1ObBhMqRn58oHLSuTF5gkGS8idCL_A,17086
 pyscf/grad/__init__.py,sha256=KAf-qHBA2nypsY1fGVufBgiFvgoHBqRP7-7Cn8zju8I,1790
 pyscf/grad/tdrks.py,sha256=2i95-g8ztAdPVXzGZBGi2PR9WuQl7CRX7UnYbD8hQTA,14982
 pyscf/grad/lagrange.py,sha256=DzpxrD-aiWuJ--F3ppHYi3QwAUpgia_kQ3FPVREYAro,8848
-pyscf/grad/uccsd.py,sha256=yWrhX4flzw0dI2IjSiQPJS7ox80dhD-CHj0xX07acAw,21754
+pyscf/grad/uccsd.py,sha256=NF9DifvBUKDepwm4kyyRqXIxg8szG00VnYz31bQemlc,21744
 pyscf/grad/casci.py,sha256=zFxGaxPGWU2nFQX6r83xyZZrjyDhLOvCK96e6NBZqbQ,13939
 pyscf/grad/uks.py,sha256=V7pNlSi-XV29Hq23-R5TngMAi3Syjr-7uaM_ULhBSEo,10992
 pyscf/grad/rohf.py,sha256=4CpBKTVtz06ScRUTiOP9tKyuNiBi4kG5rcMZPEqNcfY,2124
@@ -33,7 +33,7 @@ pyscf/grad/tdrhf.py,sha256=USUarvNsWRl4lS0apD-9dTtToUilpZUBrRv0p8zpQTA,12323
 pyscf/grad/ccsd_slow.py,sha256=kqr9ME1laT2TUg4pDTlltOA08FDglc36ebCGqsKNnl4,13169
 pyscf/grad/dispersion.py,sha256=t34yILkvarxY_-aXkjXyie2ZBnzUn1Mm-wv0Tj_w0Pw,2419
 pyscf/grad/ccsd_t.py,sha256=lA266BB4bhwtXtMvRoYLUVWMU6-lVdVhLmV52H3hOhM,5049
-pyscf/grad/rks.py,sha256=zo_UAQe6ox1Uwew6zOGFdNNfdlnd830-oK7qqMgRvo0,23745
+pyscf/grad/rks.py,sha256=JpnEoKeD5QEmuqUF9IZxrXpBy8qE8E-jzMaoE4cM3ZY,23803
 pyscf/tools/molden.py,sha256=FPBIZFTwuO1zZ7uVZ0GcI7_BJnVFF9sXcETtHWMPfoE,20092
 pyscf/tools/cubegen.py,sha256=oPU8m1eqvdPeoT5zhjMutrV_G-CyzomBuN4n6CLgGs8,14652
 pyscf/tools/mo_mapping.py,sha256=_qDZ7oXr3mqa5wQjHQkyHFSJF4o5wFEQGCUqdM_pXWA,3857
@@ -68,7 +68,7 @@ pyscf/fci/selected_ci.py,sha256=G1_9EoBlTA_tV9zCeyc6Ckbyf_dg6GL2AwMorr3orvw,4209
 pyscf/solvent/ddcosmo.py,sha256=lpjHD38u2XT3-ZbLbV9BnjrzVqPlMXmgksDyvqDDpoA,36308
 pyscf/solvent/_attach_solvent.py,sha256=ZLkQA-6ERT1EgeN9KkbbmPcmq6jjxbL3LsGX-f-dN3s,26898
 pyscf/solvent/pcm.py,sha256=jaxx5oGRIB749_z7yiXNZP1lUpoW7TMn9jROrBvUL7c,16565
-pyscf/solvent/__init__.py,sha256=B20z4Rp9DNvmBWtPcDlMVjGVgoHGmQ4LnQXBJJbM6X4,5994
+pyscf/solvent/__init__.py,sha256=_ihTTj9dJC5JtaQaW786th9h5kBmR2kEMt35uO9N4dE,5989
 pyscf/solvent/smd_experiment.py,sha256=OqW_8yBebuJrj3nDkhnV1VmB_jtzNPwskHP-HwB_ets,9014
 pyscf/solvent/smd.py,sha256=kql8CuqJtqIWFRrbQtUATRa690C3VNx95eustIfWB0Y,22579
 pyscf/solvent/_ddcosmo_tdscf_grad.py,sha256=y-8_H9tAr5Rt-AAa0iMlCFlydE8_EXVbxTEF7kUeKQ0,57130
@@ -86,9 +86,9 @@ pyscf/solvent/hessian/smd.py,sha256=QDz3WTKH7G5TjbI0sxDRkSkLA9-D_tOGl2IPDmddOj8,
 pyscf/df/df.py,sha256=32OI8MQ5xPNxI51XyXI1C-cqLYlzeKhLj6G3YrQMdIk,14048
 pyscf/df/addons.py,sha256=nt7GX-lhenCKO74-YZrxm5_nwWs8uEhBelVOR84pYvg,9961
 pyscf/df/__init__.py,sha256=VKM3lOarf1RdgxnCF6V5xTWIbLoYK58kNRpZIK6Kzig,1539
-pyscf/df/outcore.py,sha256=IdVUq2jAUa_qTliDakiwoh3E1C_BACA6XjqYnkW6dA0,12439
-pyscf/df/incore.py,sha256=3BDOtASyd5C5T_xlrPr_HGppmCKyuW4EYXcOeF1q7Z0,11552
-pyscf/df/df_jk.py,sha256=a-ELwy97OjLfLjvOI72OogsfbD4rr54F5EjPZL7F0ZQ,21735
+pyscf/df/outcore.py,sha256=4XM6TZKCYqop3nKf0JVE7IcBrDvsnRVkyjTOoaCJwP4,12402
+pyscf/df/incore.py,sha256=Rvd1rZlNz1FJ-vjokPNzKdWKKJUriUpJhS9PD4wIOsU,11681
+pyscf/df/df_jk.py,sha256=jlnEM9EtNm3k59bj6I8PffMlrkCltuiSQc2mF2nVFZs,21819
 pyscf/df/r_incore.py,sha256=4uSoTdylU6XBX9-1kJ6axgIs8mIZfo25ZOzoYef35Sc,3646
 pyscf/df/grad/roks.py,sha256=id8y5Mf0bzYSDQCejZE4hCyltj69mowPxd1veKMz-DI,199
 pyscf/df/grad/uhf.py,sha256=kJYni2CkMNZPcWUIsE7x2EmtMWBQP9D50W6KY3v8ZGc,2017
@@ -108,11 +108,11 @@ pyscf/df/hessian/rks.py,sha256=dTypdhZoqWrScFPhqoijZgN-YkqrL2Nw_AEdl_fkdOU,5296
 pyscf/dft/roks.py,sha256=4vHR718TFUoZhookGDTx-LB6idot31RXhZ6k15KjtE8,2661
 pyscf/dft/dks.py,sha256=NBoHd2iH4BkEBDlxRA_xRA__X2eLvStJH-V8NDGiuF0,5058
 pyscf/dft/r_numint.py,sha256=ykgNvHHFFz79yIxKkuAi3mpoaEst2-DAhrb6b5fAbd4,29777
-pyscf/dft/gen_grid.py,sha256=fqoMIqvvlUgahq-HeHEW5-xapP_be7bBttMm3mmPzGg,24192
+pyscf/dft/gen_grid.py,sha256=0Z1qaReXGpP1ZeKplC4qxN_wJHT10cVTEyKl1S4rwJ0,24200
 pyscf/dft/sap_data.py,sha256=PMOKRNyiAuqlNN36FWRBmwdTHg9Wq3yGvmuRlGsElPM,3933728
 pyscf/dft/numint.py,sha256=cRfsNti3MkwKeFgpHEQxf_0Bad1M2EeyPpb_SQEWwGc,119618
 pyscf/dft/gen_xcfun_param.py,sha256=v__hvF2OXBkOpo3AJHsr1rFjgafObUnlySG-VtAgUhk,5001
-pyscf/dft/__init__.py,sha256=S5zk112aqWmL0XN2_rUGDGVJhPMMcpx5fc3HdIjudOQ,3659
+pyscf/dft/__init__.py,sha256=DfHohvedrK7_49x0tBUd9aUSTFOJ179g5R6WpsOTmNE,3375
 pyscf/dft/xc_deriv.py,sha256=6PwXznfU16wHvKPXnMR0ZkW4281n8w01UGdiZYT95Yg,23140
 pyscf/dft/gen_libxc_param.py,sha256=VDrEMXMhPWTRN9ceJCPTiLEVtNsYMCvmBvHXvvI7xOw,1386
 pyscf/dft/gks_symm.py,sha256=3kOUpbYQ1KDAS3vGyUcUxztjh5tUHyqnLCIpZ38U_b8,2610
@@ -137,20 +137,20 @@ pyscf/x2c/tdscf.py,sha256=XvWedj1KJ-4Wco3c8UJKzO9GOoq7ZTVCFtSjXh30Vk0,15442
 pyscf/x2c/sfx2c1e.py,sha256=UOuFXhFEdI5lZS4VGXUfLbEmiMVowZK9kD1TyrK9yxg,11025
 pyscf/x2c/__init__.py,sha256=itxa8cNkAQfMD9_MSTwSk17MeUe2Jl3emiYUFdf_Nz0,720
 pyscf/x2c/newton_ah.py,sha256=V-_FVn6sBrfKjvrwL9olXmrqQDSkEaUrmehl0g0pZmg,2495
-pyscf/x2c/x2c.py,sha256=k1mg36H-kKuCbi7zvkfm4-j_F9uc-kI21eL0ggh_Q2s,36312
+pyscf/x2c/x2c.py,sha256=5gpplSpOe7xGgSh7WipZuCKy3Swpc15XB-VUsiGxKXM,36276
 pyscf/x2c/sfx2c1e_hess.py,sha256=Gc8BrtPSYI5ULljhFGe3pPR3nmL9H10nYFBrVwP8eus,16869
 pyscf/x2c/sfx2c1e_grad.py,sha256=bgni_taqjsMRVVJgOPoEKrYEtNLn9l0JvlS97jFCQMo,10187
-pyscf/ci/cisd.py,sha256=wJQ9oBHN-AIYkNUSdScYqIMrGgziqtp2wMMSzJgAXxY,44286
+pyscf/ci/cisd.py,sha256=zTrZE9qBin1NIfq7QNqZluh5TgNcco1CpY9GitxmrH0,44276
 pyscf/ci/addons.py,sha256=baBvRarmb87PFhERWlSXQaY0dcDhJGRUzgyLCVhMtnY,1273
 pyscf/ci/__init__.py,sha256=rjztyC-BB-Kq3M2009mj683Vo1uFgt-jip0Flirb3Z4,3761
 pyscf/ci/gcisd.py,sha256=eaWzDLD80yXuqZNf9TKQh6wB2ox1LDmkOe2nWLVemt0,18108
-pyscf/ci/ucisd.py,sha256=Z9rMcHYKGPcsIRhV82Nirlr2NeGFI0sr5etia3xnf4s,38974
-pyscf/gto/eval_gto.py,sha256=uNKd9r0iDL9n7ENqw0DqEk2veb0DAxOBHzKO4S2cbWE,9041
+pyscf/ci/ucisd.py,sha256=lMMAu_GM3mJIzTnG21V18xFnaGM2VMDUqp3EYXxhgWI,38964
+pyscf/gto/eval_gto.py,sha256=60J0iEqsXH2HnL94OrKKzE4NXt9RLj8GIVnQQiwLCsk,9558
 pyscf/gto/ecp.py,sha256=x-1b_BVQyabJNS8OigQ-3X_0QmUZ1FWOcSjy4WtYFB8,6691
 pyscf/gto/moleintor.py,sha256=X9Dy5xR7_ohnsVTDrxjqdgGR_xgZs_USyiCeH-ET2-4,38020
 pyscf/gto/pp_int.py,sha256=U2GJBvAVGevGk_KTGPyVmMcSzCHwP2cq_lCq4jsoL1M,2726
-pyscf/gto/mole.py,sha256=XZVeD1hPyUnoiuBFT1fY2nypwOwwErUA7uwMdXMjin4,146622
-pyscf/gto/__init__.py,sha256=wuUag3bOB_Y2-cPNImKgoI9C4jrADuTO_YuEDM4nTX4,1004
+pyscf/gto/mole.py,sha256=69sJKWYyBIEUtOqZrbE6VbQJ_3oe4qWgwYeIFuWEJkM,146626
+pyscf/gto/__init__.py,sha256=pJ_x-Q8FnvW3I1HcCrzwQjN0-JB5O4AOWH6iawbWcg0,984
 pyscf/gto/ft_ao.py,sha256=JnQk7cgvWodqF_3ZMB9jsdmHnWEBxZC8LsbQ4TOO2hU,7337
 pyscf/gto/cmd_args.py,sha256=EUJ8AA8jfjq_m2WI0jw3QpPIdWgnCiBVmfbMQGQJlZ8,1829
 pyscf/gto/basis/cc-pvtz_fit.dat,sha256=zrMkbXOA2v1J67c-xCmJRrH_5iDG6c-O1amqm8MpSQk,14008
@@ -222,7 +222,7 @@ pyscf/gto/basis/dzvp.dat,sha256=EdX2vKeMMWdxe-qgXUN5Sy8ZW8-8U59B2HLDPA3g3m8,1788
 pyscf/gto/basis/aug-cc-pwCVTZ-DK.dat,sha256=K4sQ-MTxkY-d5b9-uAQNsa9WYM8A5C7CjsXUoMOL60A,410566
 pyscf/gto/basis/pc-2.dat,sha256=1_btTiljeQIs93kXhtDTVejhz7fOcdVxrd3M3f2kGwg,132372
 pyscf/gto/basis/atzp.dat,sha256=Ti5NNc6vD2kKuDUO5bh2i0VoIFuW-jp4tK_7CS4-ywk,108802
-pyscf/gto/basis/__init__.py,sha256=eHs5L9pvdsdE9Y5Tklp1gNYOOi6DNaBNMIJGDlKzBsg,31249
+pyscf/gto/basis/__init__.py,sha256=t5LPtcce3T8VC9eEB9kNwVPM0MywSC7G9lO06wst5T4,31233
 pyscf/gto/basis/aug-cc-pvtz-ri.dat,sha256=3V1cgo56rIpdncjhB7RZvtGql5tNVL62usF43bntHvg,39435
 pyscf/gto/basis/parse_cp2k.py,sha256=-Ow0PwshiIMaU5UD-Jh1HzO4yu50UtLwKBQPSGFpqPY,4645
 pyscf/gto/basis/pc-3.dat,sha256=Ow6PEXtq0MRHTuI3SoGO8vXnGHG3VfrMQ7icAtkt6YI,211146
@@ -453,18 +453,18 @@ pyscf/scf/atom_hf.py,sha256=-L1VTBXCVt4yx_Mv9HuFczvOXfBntfPQ8E1cBM-CwxM,7413
 pyscf/scf/addons.py,sha256=zi8KXbcjHFZpzxgi3MT6Qrfkjo_awFyV5J8i_hTORlI,48927
 pyscf/scf/jk.py,sha256=VFG3AHCsgT2bmyvbVqE7nuJsBcdMC66PcsOm_kBPCJg,11428
 pyscf/scf/ghf.py,sha256=z4iIRCVEyVe5jNPxUuVDGMZFjCbUyC62kgfjX7WRrb0,20443
-pyscf/scf/__init__.py,sha256=L_Yb_qxCK4RjLQ4CBwBOAPxj0IxYsqJaP7NHFu3YtrE,7231
+pyscf/scf/__init__.py,sha256=fmdeWg60Zla50khHe6AflE4MTTKUe0SBlQ6Rk2B9wnQ,7010
 pyscf/scf/atom_hf_pp.py,sha256=hii3Pa78JbRveQ_kVDLmrqbXH3D7FSRvg_RP66oJryM,5564
 pyscf/scf/stability_slow.py,sha256=V5PRk0qvmRK_gvhfmwmHs_P8G-nAJMGrmtf3EoRVE04,9365
 pyscf/scf/rohf.py,sha256=A3cTRakQMgDnXmoAF8SPAMf8m_Q0QvhuzCPUpZ6hCBU,19972
-pyscf/scf/dhf.py,sha256=wZHw_MNWQUE0btWZ3LUu8PpHjxb0i38q_vSraYeEYtY,36522
-pyscf/scf/chkfile.py,sha256=Hi_dwdz-IRHao4H6Mdf_HNh7XJU-K88UGxAvrnkrRQQ,1456
+pyscf/scf/dhf.py,sha256=C9OUrDrLy2M5EXje7mepVXVK20-0J7VRfUeaoWxVB6s,36486
+pyscf/scf/chkfile.py,sha256=bcrwbdDT4uxOR0-QPphuYHbz5-M9ExjRylxhq-egVLA,1490
 pyscf/scf/diis.py,sha256=b36cWW5-dOTnEwNpfnRanboUDo2kLmFL0FbZAEUrGI0,8586
 pyscf/scf/atom_ks.py,sha256=-bYWwpFDMfH2PwxX4QiiS1p0SI-H7mu9O7iotzM0Z94,3366
 pyscf/scf/dispersion.py,sha256=YXMHRR5w3TvR6k8-pQlGkv88OpknA8wogI6lhyXavMw,5558
-pyscf/scf/hf.py,sha256=8dAOgxxj6D1eHMOnejdomqSr1V5ZqHCkDLmknyC39QA,80773
+pyscf/scf/hf.py,sha256=8nyPkuyY84zIiBkJqAWdElKOxnL91aVufTdxatgqtbo,81046
 pyscf/scf/hf_symm.py,sha256=wRz99KUOcdP32Q8rNTZZiOgriuSN7S7nygCCzDxmU-w,39111
-pyscf/scf/ucphf.py,sha256=57cyX3k2eoBf3ZGuSYLBZe68DBXhVrzeRKQ-PZ-U9Xo,6144
+pyscf/scf/ucphf.py,sha256=qqkfQJVOA8TNDQUGgMiqmPgVA5Posq1aO7RvMDSG2Sw,6144
 pyscf/pbc/__all__.py,sha256=4o2Nfgnyxb7cpiTsEFBaqMKEm1VAE6sfNKb4jLoBGW4,442
 pyscf/pbc/__init__.py,sha256=8w_dewwWap8YdIngEjXFSXSqW_fTK9_nftsNXo8yCQ8,943
 pyscf/pbc/grad/krhf.py,sha256=35DH2oAl8gJxKdEwJIigvbGRWASpV8aALnkE8EU7hU0,17510
@@ -494,32 +494,32 @@ pyscf/pbc/df/rsdf_jk.py,sha256=rHvW3ALTB8FlbBDeS2Ho83pMr65EH3x2irVlp3duAHw,1723
 pyscf/pbc/df/aft_jk.py,sha256=uTVaHPrwvr5FXoQcHOeOauuIu5h-dOfnrsfs6rJspFw,31914
 pyscf/pbc/df/ft_ao.py,sha256=R8mERAzIwV43fmlndZ7aV28FVS5DrJ85zjDrCAvizK4,32436
 pyscf/pbc/df/aft.py,sha256=B5v5407Ifos-mB7Kdmgu22g3YQpQsk2hcCz_KgQvWxM,28912
-pyscf/pbc/df/outcore.py,sha256=gxwGz6ipHpYwYtp8mj2AC1qji7x6BH4Ctk0H8bI4Kho,9052
+pyscf/pbc/df/outcore.py,sha256=N7T7-bOVoHroqxE2oxc0fCbdhbaBpOObCNB8EuoEoK0,9072
 pyscf/pbc/df/aft_ao2mo.py,sha256=P49gocLnTDJ3-BnMeUB_XDj2sCut7qeyc0A6_wSvYeE,17682
 pyscf/pbc/df/mdf_jk.py,sha256=VIjWuoaFASpszY4zdPgE3y8FR6I_pF1bVQBIYiV8qBc,5139
 pyscf/pbc/df/mdf_ao2mo.py,sha256=eKJ5R-w41qVPHlALpk6YaOqrUsZCiqqMWTio_fVqPIY,6817
 pyscf/pbc/df/fft.py,sha256=5Dj7vJX7IFbxFAKykcoaJ1Fj0EztA2GJ8Bbfx3Il_rI,13997
 pyscf/pbc/df/incore.py,sha256=BbWTM2zSkZomJ2cXBcvXfSv4-KJvDEyb4xdqX0ARr8g,27818
 pyscf/pbc/df/df_jk.py,sha256=4247uXkWqM9PUkdLFcJ2Srx7q0NfFW0xVN3ESbz9-8I,68786
-pyscf/pbc/df/rsdf_builder.py,sha256=Ej3uNBDzKYpEDUaDGWnafNyIFckvAVcToRf_AtgUciM,69541
+pyscf/pbc/df/rsdf_builder.py,sha256=iaiPiOPJnWG-nYtRhpu9SI7YUi-EwaTHXYzTMWki2Zs,69524
 pyscf/pbc/df/fft_ao2mo.py,sha256=E2_YxgEMiYtNJ-Wc5f1BjWoYehFGAQnaDvtx-PJ9Az8,18458
-pyscf/pbc/df/rsdf.py,sha256=fuhbsvDG8sUcsPmLc2cfqHP5iUPt2SRVjwHJV8v-9zg,29064
+pyscf/pbc/df/rsdf.py,sha256=NAZA1P_kjnTZSg4Yg__C4uJfXaz0EkrSYEdnMTagUUs,29271
 pyscf/pbc/df/mdf.py,sha256=GZ3vh8MYy_8tFbasYAuZbL7MTpglF4zJ9r5mLDd0DSo,18262
-pyscf/pbc/df/rsdf_helper.py,sha256=_OomPNEBiCpEYpO-p1gIXyxiL9OGH613f8UgQdeUKI8,53162
+pyscf/pbc/df/rsdf_helper.py,sha256=0Zl7VaS7GC4gY7a9vLIoOaoBLuDc1pJsYJqNImuDrBY,53172
 pyscf/pbc/dft/roks.py,sha256=NV15tj4KRd-7RIOuPoRM3WqYqJQ05rLYgfLWGOlovU4,2856
 pyscf/pbc/dft/kukspu_ksymm.py,sha256=KzbhUdb5tZiETNg5bJ935i6hD1pmFPKj6LvAmheZPqY,2458
 pyscf/pbc/dft/krkspu_ksymm.py,sha256=tLnTz0UTioHbHwv04bdKd_GXFmuDCazldTljK8GvM7Y,2458
 pyscf/pbc/dft/gen_grid.py,sha256=1C2PBMgLsr4aDbtBGRs4ZWAnMeiBDact95sprM6yvew,10028
-pyscf/pbc/dft/numint.py,sha256=d8hnyLWlajmxzL-nyaKteFzZHQtwSWsOaG6wmg_tX9I,51773
+pyscf/pbc/dft/numint.py,sha256=nc3_a6ud5cxq3Wa6tp-Go2Br-5CgswVAgrtX98nKOAg,51776
 pyscf/pbc/dft/krkspu.py,sha256=ElvUP2dmsEpGmYVjtXuex2h0unxkiALU6yPKC0SxiGg,10874
-pyscf/pbc/dft/__init__.py,sha256=8KbU6RABdiJvQ5TVES6JvUyLwDa9uoexInHyyzjs-JA,3872
-pyscf/pbc/dft/kgks.py,sha256=SGD2gjWSS7f2J1BNy3qu29mg64VtGD8W0Avzl1qyppk,5274
+pyscf/pbc/dft/__init__.py,sha256=72iRRJdyp4JLLPED05j5Dw3NyIx5A5Mj15B-qGe164c,3501
+pyscf/pbc/dft/kgks.py,sha256=1VH4RPcGHpCCF7ZTW-5MHVD7Cq-7UHn4MJJFJWK1Wso,5390
 pyscf/pbc/dft/kroks.py,sha256=kwDkwrUN5PUrvtbq6HnaXnXQodu64CQxDhoEB-CN52Q,2642
 pyscf/pbc/dft/uks.py,sha256=EYhA30giNFeECKzXNUVed6sIF2Spch61cTsD_1sKCfo,5546
 pyscf/pbc/dft/krks.py,sha256=wTjHUbSrGTHnN1mBZ5Nhf3laURNtpn-u-DlMWnYScIk,6992
 pyscf/pbc/dft/krks_ksymm.py,sha256=A4jp9HBeeNN1TmolnHQP479ghpVdph3S533FB4XMy5I,7352
 pyscf/pbc/dft/cdft.py,sha256=9XCEWgswZWwHx-tue27HCsYhvSvSSUfMvLKdaV3le7U,4779
-pyscf/pbc/dft/numint2c.py,sha256=W8vbhSlemmVF00ry9TrrHihDYMjkZ3eIF02N1KOuwMI,26935
+pyscf/pbc/dft/numint2c.py,sha256=9X0t-vC1P0Ym3vuTw0rlkaL5JHNefyhrGZirGFYkSD8,26984
 pyscf/pbc/dft/kuks_ksymm.py,sha256=xcLAgE-m3ilH4l15zmKjK5ewhRCDVAFCUrNC2HmZ9IY,7183
 pyscf/pbc/dft/kukspu.py,sha256=eZiS5rNM6EVys-ivi8F-OnKRhsaIk53RdJTuYU2ipqI,7400
 pyscf/pbc/dft/kuks.py,sha256=8tR1LAPv3IRHX_OVcUW5YMoJM-Kt9iuZvdbDNthUlEs,6184
@@ -529,7 +529,7 @@ pyscf/pbc/dft/multigrid/multigrid_pair.py,sha256=7vIiA1CoOp2ahGfr9O558wQMKGHeXuw
 pyscf/pbc/dft/multigrid/pp.py,sha256=4AAfPybpMCJLnWUXsoc8ZCj4AVp1b3JYLI8i2xqiQlY,10275
 pyscf/pbc/dft/multigrid/__init__.py,sha256=SeWjza0wXAB_UDkc4zQamqh56mOFRq5UGXtgBZWQoJM,2488
 pyscf/pbc/dft/multigrid/utils.py,sha256=ow3USdaJk4jndGofPGoQjORdyFNNabH_q_J81aEEGns,2466
-pyscf/pbc/dft/multigrid/multigrid.py,sha256=s6K4LqWrju6_26A49nUMdAagerUPohZKhkgve59dZ7k,73827
+pyscf/pbc/dft/multigrid/multigrid.py,sha256=Wk_SDESu6DzfViYnPr0BacTw46DVRPd5v8yB-bsMG7w,73831
 pyscf/pbc/x2c/sfx2c1e.py,sha256=Uq57x25hxJceNU3s3LLVuA83hhxeA6cEYDSRaIxiUdQ,12527
 pyscf/pbc/x2c/__init__.py,sha256=m7ve2U06FE4aKkQwTOGSlIUv00XgxWid-Xl0SFLpmUo,611
 pyscf/pbc/x2c/x2c1e.py,sha256=CjlgoijMar-NAd5emjNZIhUxiu0wU3mrSVYl85QuFOA,10028
@@ -587,29 +587,29 @@ pyscf/pbc/gto/basis/gth-dzvp-molopt-sr.dat,sha256=Tz-ecldtLyczfZMRn2A-XJxogVDn9h
 pyscf/pbc/gto/basis/gth-szv.dat,sha256=SIeuNfBW-X8LWyVFsx7GM2j3YxAmM_qGg8t_LPpjHkE,5859
 pyscf/pbc/gto/basis/gth-szv-molopt-sr-q9.dat,sha256=-7_-z-Q9T0hA4zSK808k3RIzDLcBHg4FT_LpfL5k7ws,472
 pyscf/pbc/scf/stability.py,sha256=ryt4Vh41stKRGa7mvOOAfTcocvJEkEq5psH2k_gsO-U,11808
-pyscf/pbc/scf/khf_ksymm.py,sha256=CcXC2uCMpBVWKjPbvOss-ggdoAV8ER-CwG6nnp57A0Q,15072
+pyscf/pbc/scf/khf_ksymm.py,sha256=1KVNiUwn1hFb1I7qMtLBB0u7DCAr8_fpyk6ifncl7So,15077
 pyscf/pbc/scf/krohf.py,sha256=jFu8sBNQ-3rspEjIM7LJ024P9jI-adHqYZv9Hi_bWD4,15222
 pyscf/pbc/scf/kuhf_ksymm.py,sha256=l8pazYJp4G45xNk3_masQK7uQURAhjGFwA37klCStdA,9288
-pyscf/pbc/scf/kghf.py,sha256=0_-0lLlNTW6FvqyzUWbUjBnEn8tljMqgZ7TgAwgyRhg,10980
+pyscf/pbc/scf/kghf.py,sha256=-7Hrv-hptrrWWJBBtbyF8F3HWqOj9Y3OYs2xquqq7hw,11006
 pyscf/pbc/scf/_response_functions.py,sha256=6cfsefKFaW0Zy4JGEdjDubav1A3bpOSjzahIzaIlCj8,15214
 pyscf/pbc/scf/uhf.py,sha256=RnZpF31T8RXpRSxp5W4GQAOLcQa9E3D4IuYWNSIhXBw,9322
 pyscf/pbc/scf/cphf.py,sha256=DI9J11cFdYGXFBqkSS6kNJ0MQqVeesA_QDHmsn6T_fo,5923
 pyscf/pbc/scf/addons.py,sha256=kXDyvEMQFhke46FuoK5-hz4pSnSC9AYfji-MIVDJpgs,21121
-pyscf/pbc/scf/khf.py,sha256=h0GSCcVP1MQmEyKCair3Xp5FFyRLUiulAGrugth2siA,28390
+pyscf/pbc/scf/khf.py,sha256=pr_Wf205HPYy_MkyChuzxqKbIGuOgumsffafdEn5NP4,28395
 pyscf/pbc/scf/kuhf.py,sha256=pfqmfNeYFuT-QjAUJfFj5iVH0XlOm-nyzcNH2nxsGCY,23003
-pyscf/pbc/scf/ghf.py,sha256=0iTK_tHYYOAR6VoEzqeKMTqlGL72nJYlx2Zi7Dgku0E,5902
-pyscf/pbc/scf/__init__.py,sha256=ESuhibXSXajJPGyhFo4IZNoLn_72fF_wvGgDrSvkXp4,4096
+pyscf/pbc/scf/ghf.py,sha256=p-rMukWO5xbKrW_EoAhQ74sfkjmSSx4cNxz9962npfk,5927
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 pyscf/pbc/scf/newton_ah.py,sha256=7u0kF6X6uUNqgYZc3EZhydQR8mso_8_Bu9MYGYXbKfk,10985
 pyscf/pbc/scf/kghf_ksymm.py,sha256=BH7PbFZkVEDQytb3f88m7SjOj4ri6qB9Cv-gXnP91MU,7418
 pyscf/pbc/scf/scfint.py,sha256=U6590g9-2mMn2piPzZZWf1S3ynXuj-IbDRhOTDu3Ti0,2297
 pyscf/pbc/scf/rohf.py,sha256=D7T3QX_ANx9EgqVn4ulGlxV41uEmZ9eWbWaZBz2N1QI,4931
 pyscf/pbc/scf/rsjk.py,sha256=XMPz_0OXUWNkVId5fTU-yxfBcK6Fxzt_6p85iGugz-s,61499
 pyscf/pbc/scf/chkfile.py,sha256=yILRxUU8nYa1qYxeUBVYVUyhk-IYscLswbJISDKsvTY,964
-pyscf/pbc/scf/hf.py,sha256=trkuvghYRQKaHS1b2OqdbpA9fsKdG7ThnLsR_G0DIiw,34227
+pyscf/pbc/scf/hf.py,sha256=-1F5FHOPbkHfv7hZ2t9EDKDlUZnGtQ267z6_i3MStas,34232
 pyscf/pbc/mpicc/mpi_kpoint_helper.py,sha256=okGTT5EFUFe5TRXmxF-MkBcRVlUu5fxzdxhM2V_RFGs,4737
 pyscf/pbc/mpicc/__init__.py,sha256=dDWixf4HB-FvO5zc0NIgYZblxGh43qO3UXQz0c5Tuew,933
-pyscf/pbc/mpicc/kccsd_rhf.py,sha256=mz6yahRoWtb_t-BV_AKXLSgmwUfmjoVCFhA8IuZIoaw,160408
-pyscf/pbc/mpicc/kintermediates_rhf.py,sha256=0nh2XGBIRjohImSB1RYJHQCUFATzwwLWZ8-pvAyImOk,70288
+pyscf/pbc/mpicc/kccsd_rhf.py,sha256=BScFmdn_sqrBy5KPvcbExTVBdSg7W2t0ALARLJ4z2sQ,160396
+pyscf/pbc/mpicc/kintermediates_rhf.py,sha256=YITkAcX0pAUWtJxR8Am9b7xuD9i_p4AYms5uag223-s,70264
 pyscf/pbc/geomopt/geometric_solver.py,sha256=5mKR260IyZlu0jEChW17MDTvQsbxcc8CoGwRfwphZwM,9218
 pyscf/pbc/geomopt/__init__.py,sha256=yTIA2pJJfuttAX-sO8OYpKy7-fdCiC6pDnv0D7L_lWY,871
 pyscf/pbc/ao2mo/eris.py,sha256=8oPCx1GMHGr8OybZE0w3kF5ro4U3bOsX2WZw54s86to,8705
@@ -617,7 +617,7 @@ pyscf/pbc/ao2mo/__init__.py,sha256=SpbIxA4DhT9QQ5-oS3LAtCs17aPq6xxSYxDwwfMr0bM,6
 pyscf/pbc/adc/kadc_rhf_amplitudes.py,sha256=LBiVUSpiA2KCqCOqc0lpD48Cro8rUs6OpNLIGTj2nBw,14131
 pyscf/pbc/adc/dfadc.py,sha256=mPIdmDsDVXk97uFsOc4khteRiKxPg9xDqq1rkdganCo,1954
 pyscf/pbc/adc/kadc_rhf_ea.py,sha256=u4Urykec6xtJUbfxfnD3yvu24eZ3Lzrb0Xnsq5TspWg,62323
-pyscf/pbc/adc/__init__.py,sha256=CPo5bsd6qhBmhXeUy59jjYdxMQ_xnR0vsS9PQH_uEBI,988
+pyscf/pbc/adc/__init__.py,sha256=QXC5a0vaJt07XU4qdtnGjHu5-FpEmgRzii6N3Y75REs,949
 pyscf/pbc/adc/kadc_rhf_ip.py,sha256=QBAs1OYv82MaqQIy1tfPEUeHmxm3BlImmM9JdOro5G0,46652
 pyscf/pbc/adc/kadc_rhf.py,sha256=zoJhpxSZNYbTmEhTLJSJb5cQGvnB9VCIYhYYZ9vUdMc,11411
 pyscf/pbc/adc/kadc_ao2mo.py,sha256=MrQjJ_6FUcgSYnLbP9mu-lMK2BG0JmjC0ns2iOy1Aqw,13136
@@ -634,7 +634,7 @@ pyscf/pbc/mp/kmp2_stagger.py,sha256=X4xvwV-P4bBrjtldHQNw87uc_tfDVXmd71BDlwvZbOE,
 pyscf/pbc/mp/__init__.py,sha256=q51kzzAn5iVJf4W1cUdufF55F71WK4gjUhXNFQLB3-Y,1434
 pyscf/pbc/mp/kmp2.py,sha256=BArQsl28SDKi_ZDF7IDausNETvYdxACXBnxo9ubGeRA,30978
 pyscf/pbc/mp/kump2.py,sha256=9k_7BfMsRbXb2Hqp8wz5nQDcl580WF6OiFir6LonmLk,17429
-pyscf/pbc/mp/kmp2_ksymm.py,sha256=306ohQobgRIYqn4wUVRzkzOK31-ew6Nqn2TdDviWIxA,10416
+pyscf/pbc/mp/kmp2_ksymm.py,sha256=zS8mvlSgmcs4X3c57kHI6Vt3aOQj0AE5HeBUPhVYHbg,10444
 pyscf/pbc/eph/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pyscf/pbc/eph/eph_fd.py,sha256=f_Olh37uvbevVWG7AoJ-gp4g-3Gesl3wU3RD6cESVaU,6591
 pyscf/pbc/lib/linalg_helper.py,sha256=jtnO1IPzw-27XY6PF4_R4yYTWiNCWU2LEqqAikY6W5c,29306
@@ -642,7 +642,7 @@ pyscf/pbc/lib/ktensor.py,sha256=NvDJxPJ_k8BdvxtPmez31Hs40Yyem4CBJtjyhevC5-g,1222
 pyscf/pbc/lib/arnoldi.py,sha256=AK3HgpozsxDZQPwvWLzwcdF71KqaXemokzbA-zCSvBg,10549
 pyscf/pbc/lib/kpts_helper.py,sha256=Dw6fJ8ouolilwQgP34zVFgEKGdRfhQumGVOEo5o6Cv8,21741
 pyscf/pbc/lib/__init__.py,sha256=3A8s00HznSMhIcDeCpUChhESeOpu16p9FIgro5EmXxo,637
-pyscf/pbc/lib/kpts.py,sha256=W5muxEI7tSJsVdIT4kC0iuYCcvaJ9BKgzUKkxcc1Vow,41502
+pyscf/pbc/lib/kpts.py,sha256=ka9s2IcWgS-30NcuyNmxP6vFCYye0x4zfZOfgVyx9Xg,41505
 pyscf/pbc/lib/chkfile.py,sha256=s_okuOwZ6R7TGLNKKLKKUPwhwoZebyJ7-zMtmSyxA1w,1697
 pyscf/pbc/mpitools/mpi_helper.py,sha256=4ihtloNKe1UmAHxhvAEXgdMWKe0jgmhghOk8SSmjnj4,3158
 pyscf/pbc/mpitools/mpi_load_balancer.py,sha256=KNyBrh16DvTDgB8ex8bPGsh5HlVdU-ZJ6G0aLt1yL88,6684
@@ -655,17 +655,17 @@ pyscf/pbc/symm/symmetry.py,sha256=qxTy8QloGnqoaiVClmr_T4BxLCZ9puXFgB0K-LGRmuM,11
 pyscf/pbc/symm/geom.py,sha256=AzXp5cLGlctaZ-hZmISu0ZrzqmCt0bl-oA_dEqj6P7M,7859
 pyscf/pbc/symm/__init__.py,sha256=R_C6MBoqkw96J-2OFn3f5HshnAZIZpLdPO6UMJR5eMU,696
 pyscf/pbc/symm/space_group.py,sha256=DWo_qNZQ91t_9PZ9_qvClbnkQXFCjETnhhviZXrbAK4,12557
-pyscf/pbc/symm/group.py,sha256=ye2aYLXeUR76F410Gz_WYz4RtcpUSuAJdGLDu88TSN0,14926
+pyscf/pbc/symm/group.py,sha256=3mLNjtXAjlZodx4BzXnkKQJE6q-mpfR_PJUZPwFl-Us,14934
 pyscf/pbc/symm/tables.py,sha256=RJqyv1waLcFEsrtsrh-I5zdumTql7vrPznvT7da6RYk,3240
 pyscf/pbc/symm/pyscf_spglib.py,sha256=imtabg7zrTlZhldA7BkxgU08NXI2BB5ZiYBNryPdNe8,1769
 pyscf/pbc/cc/kintermediates_rhf_ksymm.py,sha256=WoYWlA6OJPvpgAX3QQYWj0V4JETAaWBN5OVJoxqADbQ,10075
-pyscf/pbc/cc/eom_kccsd_uhf.py,sha256=8g8ajPUx8ODchos6uYcvTHxhjpOC4zpls65M97Hkj3g,57971
+pyscf/pbc/cc/eom_kccsd_uhf.py,sha256=JbtUCZSU54dhxTnyeS2uFyFWQ6J-lskyc4OmTZSX_vY,57977
 pyscf/pbc/cc/kccsd_t_rhf_slow.py,sha256=TT2-CSX12CuWmIchgGCTzUOeECsb0r1UJq88IvsZrWw,11709
 pyscf/pbc/cc/kuccsd_rdm.py,sha256=FKNNvRnEHlAEYNop8Wx8QoAcQRVbUr_FysrzAZgHe4c,5937
 pyscf/pbc/cc/ccsd.py,sha256=rqd7-gjQ4vVIHoO9kVeFO40crgoCzkRuya3dGMbGZus,6727
 pyscf/pbc/cc/eom_kccsd_rhf.py,sha256=qmEvktRl9zdhTw0sG1GZyHOJoTgFj2gO9pN3vLBSzAU,68243
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 pyscf/pbc/cc/kccsd_t.py,sha256=0qJh6wUpH1phO9f0cB5fNXg5NoHKaZIi-ItHej8-itI,15664
@@ -694,12 +694,12 @@ pyscf/pbc/tdscf/kproxy.py,sha256=qJZWTEWthiovr8ibu01Wr3XMGTXgEtTimuiRewOn7D4,740
 pyscf/pbc/tdscf/kuks.py,sha256=Fc1vMwRnUdJwAtiNXYsJ4f_3M4LbtayS08vf7Wmwi-8,2529
 pyscf/pbc/tdscf/rks.py,sha256=SevAVhsezQI72WkjyDYxXmrf0FzUjTqIx-ncjkRm9Hs,1615
 pyscf/hessian/uhf.py,sha256=CXwn-yX92Q89f02DKFs0qRj3ibmitq-72HWjvp7Vcu0,21117
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 pyscf/hessian/__init__.py,sha256=CeZ_ZRgJxxPA_6wFT2-DD3acvBBQn86JjK0YgLOlVNg,990
 pyscf/hessian/uks.py,sha256=1Lq-Pv_FiBqo2KLwiqKtfSjWY5Bb_WASPFEwnCm2NEc,35620
 pyscf/hessian/thermo.py,sha256=ACXPbZK7YVAuGM8MfiCt5m-px1CduCm2uU3wvnzJwD4,14633
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 pyscf/soscf/__init__.py,sha256=m7ve2U06FE4aKkQwTOGSlIUv00XgxWid-Xl0SFLpmUo,611
 pyscf/soscf/newton_ah.py,sha256=oQ5UPTMOvCyGH0I-_vG8Tihsc1qfNjRnw2OzzgHzHb4,41251
 pyscf/soscf/ciah.py,sha256=WLyu1GA8MPA6JPEigvFV7W8oEsOPYe7OemE9OPeWIts,12242
@@ -707,13 +707,13 @@ pyscf/geomopt/berny_solver.py,sha256=iS7WzHKDKDaiMn9GrY_pRNUYXqBUkw3tSDpzKCKnjKk
 pyscf/geomopt/log.ini,sha256=emNLJ70gE_BcTQBo4yMwkYVqT--C2TX49DHX8UC-K5c,288
 pyscf/geomopt/geometric_solver.py,sha256=h1fRjWn8CLME8aGzd3FC2i9bPtFItPkMdLurApODwak,9547
 pyscf/geomopt/addons.py,sha256=XhK7wEYjEhyOU9mnU1dTfvGfCG9_xFRIdjxWsRrXCZg,3007
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 pyscf/ao2mo/addons.py,sha256=pDkqR2xbRhv5l6F_e_oR-DTrNtGZnh27TJRqs7Aqn-w,7708
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 pyscf/adc/radc_ip.py,sha256=h_0g7PLDbJ2wuzrrG-skBqHwGxHUYXyWvttJKcZVAlE,38433
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 pyscf/adc/uadc_ip_cvs.py,sha256=MHAce0Dx56SeW5fe9FZ0IMdjRRo_0v0sFHwq_uGBC0Q,110124
@@ -743,14 +743,14 @@ pyscf/sgx/sgx.py,sha256=ZUAd7rJ5YiopearDgLm-x6XJl67uYU_f1fDK9rvG1a4,13574
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 pyscf/lib/dft/grid_basis.c,sha256=0XqWilT2TulvgBy_4ERdCiGL8AZlfF7vPHBp3edg4gA,3974
 pyscf/lib/dft/libxc_itrf.c,sha256=3cXAP2kTPRfJfvV3t9eofoNxImGSN2NCpBDYec2z6UE,44950
@@ -943,7 +943,7 @@ pyscf/mcscf/umc1step.py,sha256=-_4RU4p24dhNkbcrhiGZnw26SHs7bU7GgDOa5PbVGxE,37857
 pyscf/mcscf/newton_casscf.py,sha256=xie-yKUI9XRU7jw0HY4N9-rLbYk-OsTa9Ua6adIs_rA,39340
 pyscf/mcscf/mc2step.py,sha256=qg9MYJ8r-_TIgqHZXJA1wsQcSb-xF8oAzS_r8rY_Na8,7967
 pyscf/mcscf/mc1step_symm.py,sha256=39hL0l84ZitsjIGWw-THfRZWMV_UbPj9nuAgr_SdVwU,6641
-pyscf/mcscf/chkfile.py,sha256=uIY_9ALNJIasynux54tIdzi1wfJi2hU2t3FwoMsvGMk,2314
+pyscf/mcscf/chkfile.py,sha256=U-L49VdWipau7K1J-m_0KnnO67qhqXxUsXtZv9-5e6g,2349
 pyscf/mcscf/apc.py,sha256=1S9RUBmbM-c7oOXnh5nRIaZBgPx7lHSl8T4Gb0_hSHs,16643
 pyscf/mcscf/dmet_cas.py,sha256=xgNORvsVvZIMDTckazaULezJXq6drxt1oaXnLJ4NY5M,9728
 pyscf/symm/basis.py,sha256=Y9uYQ0HJCSuqh6LJLsvxs6Nn2w_mCKMm6L8P7ceejTU,25106
@@ -967,8 +967,8 @@ pyscf/cc/ccsd.py,sha256=EkH3GQDB2cqzNok2Auv4tH38AYOEO1f0iXqenrW6wVI,68956
 pyscf/cc/addons.py,sha256=poxMK2pOmiEbd6e6S6vFtdDoWZ4bEQdaDeeQ4qaiwKo,5992
 pyscf/cc/rccsd.py,sha256=epEMUZDEWsLCl3e1VTexZH1qOF3mQonMKjK8Ja_aCQM,16241
 pyscf/cc/uccsd_t.py,sha256=OGCSbUCjgdt8V6ONX1RKfb-ayw8JY3iHxkqIN9COaMs,18576
-pyscf/cc/rccsd_lambda.py,sha256=P3RXOrbyR2G2go2-LwHuVuFRMEs0Nik49MLRP0hswaA,9748
-pyscf/cc/dfccsd.py,sha256=aFVpe58_V-seKklNhlN-XDkwdmoD3hO10UBbcv0qjCc,9484
+pyscf/cc/rccsd_lambda.py,sha256=06LYoTP3jicaEx7GGXm6uLO9EIgvD0hFV1N9jh6-7dw,9741
+pyscf/cc/dfccsd.py,sha256=gY9t2bJGK_dsaYqRrCCf4z2b0zuPZSi5RFTYy45Wfuw,9474
 pyscf/cc/gintermediates.py,sha256=-Mu5PVvJLsqBfT4p3Xl5WEP_-dyu8vXsDYOUVVE2CD4,9609
 pyscf/cc/gccsd_lambda.py,sha256=fEcGhNk0LyHart1beuMHS_ZBbemehX7a9CSzU5vkqE0,8214
 pyscf/cc/ccsd_t_rdm_slow.py,sha256=8oIc7E3cby-hnstTrl9Jn73Vfi7U26wLTFe1l85iftg,5008
@@ -981,7 +981,7 @@ pyscf/cc/uccsd_lambda.py,sha256=FQw-U7frFmHB6DPcBkGnLOISuS1ruDj1IxyB9SnXd-s,2335
 pyscf/cc/uccsd_slow.py,sha256=UeZxPSIMNzdX6BSjNHeHPKQZszR1VXAJ5ol3zZ77hRQ,29028
 pyscf/cc/uccsd.py,sha256=Av9N3GiXjy2JSlsCXHLseXAlXbBXkSf6UGjGWIX31VY,58483
 pyscf/cc/qcisd_slow.py,sha256=rWiOjl4IKbrEG3jk5CPbr7ZPjsI3eRI6yniPr0nNOIY,7530
-pyscf/cc/rccsd_slow.py,sha256=Eso5JSZzptRfZ7ABHTpiVLpFf2afequuHQhMT-fxl-E,44692
+pyscf/cc/rccsd_slow.py,sha256=RJUbTWIa16G5NiV-vdzmWFxOopdj7CBsd5yk-A8U2jI,44682
 pyscf/cc/ccsd_rdm_slow.py,sha256=t0rSLloXUwpC5KcYusZ5xy2kcmGSRZ8V-nMZDJ-4SMk,9115
 pyscf/cc/gccsd_t_slow.py,sha256=SwmVQlAiHask7o5ixWFruDwBFVyX9MAe4pIBXZskQl4,2830
 pyscf/cc/eom_gccsd.py,sha256=NWwYZ0ecjz8XvFp9qBmzDSpLbVWa8f6TDUUCf89cONI,25619
@@ -995,7 +995,7 @@ pyscf/cc/eom_uccsd.py,sha256=RnI9VQ-aMdroC7orrO6NfHB3bkl6n7CowpJseEw5yMw,117956
 pyscf/cc/ccd.py,sha256=Cjly1uJzxdkylvjBz71pumzSEef_Hb4ebh4E9u3plrU,2918
 pyscf/cc/qcisd_t_slow.py,sha256=hFBoZ9O8EMHHT-UWUHKD9IM8MXL7jzZCqOK-dq09s3k,5395
 pyscf/cc/gccsd.py,sha256=xgzGv8CcT_enpcQARJvINLFsfkxM69Q32O32uzAG9_0,22377
-pyscf/cc/ccsd_lambda.py,sha256=Kv1EWA-51wSnybhF86N0BajaqbdfUzwB7ss_0BF6Snw,17726
+pyscf/cc/ccsd_lambda.py,sha256=QP_eTgwSFGnWXOBo_o7w0FOPLnxIYwXptohGQXI0j88,17716
 pyscf/cc/ccsd_t.py,sha256=pJjUFSifRjUPMBqUBbL_EGGHDdImGbfLIgDdm_n8jzQ,11081
 pyscf/cc/uintermediates_slow.py,sha256=og1o0lt0J80HeLsPRYuWD_4DM_WY70pFBVgR6xXvJ6w,7310
 pyscf/cc/uccsd_t_rdm.py,sha256=3dgLb_0zhVagqXlhulu_oH_ou81PvJ_lmf0Stp4521g,13684
@@ -1043,5 +1043,5 @@ pyscf/data/gyromagnetic_ratio.dat,sha256=pOyO8kQij6kSjK6rPODnBUOd6iGBWrmykMe2Yni
 pyscf/data/radii.py,sha256=l1piSxrlWtPZUYiJ97b4fYniosB-I6G95SJPsN6_Iu4,13797
 pyscf/data/nuclear_g_factor.dat,sha256=Je7-yh_stEQB1GvV6BmF5scZK4dbFIkx1iuoeeaQL1U,23505
 pyscf/data/gyro.py,sha256=DJV0qbszDvIa1RYb-erO_0kGZ1oEbcJY-Im5NmkezJU,788
-pyscf/mrpt/nevpt2.py,sha256=J0mEqeqaJmzbP6x4uHZ3oLJl1CM2V-US6J4G-upPDsU,43034
+pyscf/mrpt/nevpt2.py,sha256=C-0snE7nRdt2kGhyEC8lc2Gm1ZRHjh5PF7S7KqtglTA,43038
 pyscf/mrpt/__init__.py,sha256=w9yMIb_-mBmUZgCQxYql48QQLYZZptvtIYWnSd2tAMk,771

{pyscf-2.6.0.dist-info → pyscf-2.6.2.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.43.0)
+Generator: setuptools (70.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-macosx_11_0_arm64