pyscf 2.6.1__py3-none-macosx_11_0_arm64.whl → 2.6.2__py3-none-macosx_11_0_arm64.whl

pyscf/__init__.py

@@ -35,7 +35,7 @@ to try out the package::
 
 '''
 
-__version__ = '2.6.1'
+__version__ = '2.6.2'
 
 import os
 import sys

pyscf/cc/ccsd_lambda.py

@@ -364,7 +364,7 @@ def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None):
     return l1new, l2new
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')
 
 
 if __name__ == '__main__':

pyscf/cc/dfccsd.py

@@ -191,7 +191,7 @@ def _make_df_eris(cc, mo_coeff=None):
     return eris
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')
 
 if __name__ == '__main__':
     from pyscf import gto

pyscf/cc/rccsd_lambda.py

@@ -69,7 +69,7 @@ def make_intermediates(mycc, t1, t2, eris):
     oooo = np.asarray(eris.oooo)
     woooo  = lib.einsum('icjl,kc->ikjl', ovoo, t1)
     woooo += lib.einsum('jcil,kc->iljk', ovoo, t1)
-    woooo += oooo.copy()
+    woooo += oooo
     woooo += lib.einsum('icjd,klcd->ikjl', ovov, tau)
 
     theta = t2*2 - t2.transpose(0,1,3,2)

pyscf/cc/rccsd_slow.py

@@ -1047,7 +1047,7 @@ class _IMDS:
         raise NotImplementedError
 
 def _cp(a):
-    return np.array(a, copy=False, order='C')
+    return np.asarray(a, order='C')
 
 
 if __name__ == '__main__':

pyscf/ci/cisd.py

@@ -1141,7 +1141,7 @@ scf.hf.RHF.CISD = lib.class_as_method(RCISD)
 scf.rohf.ROHF.CISD = None
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')
 
 
 if __name__ == '__main__':

pyscf/ci/ucisd.py

@@ -976,4 +976,4 @@ from pyscf import scf
 scf.uhf.UHF.CISD = lib.class_as_method(CISD)
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')

pyscf/dft/gen_grid.py

@@ -366,7 +366,7 @@ def arg_group_grids(mol, coords, box_size=GROUP_BOX_SIZE):
     box_ids[box_ids[:,2] > boxes[2], 2] = boxes[2]
     rev_idx, counts = numpy.unique(box_ids, axis=0, return_inverse=True,
                                    return_counts=True)[1:3]
-    return rev_idx.argsort(kind='stable')
+    return rev_idx.ravel().argsort(kind='stable')
 
 def _load_conf(mod, name, default):
     var = getattr(__config__, name, None)

pyscf/grad/ccsd.py

@@ -416,7 +416,7 @@ def _load_block_tril(h5dat, row0, row1, nao, out=None):
     return out
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')
 
 class Gradients(rhf_grad.GradientsBase):
 

pyscf/grad/uccsd.py

@@ -485,7 +485,7 @@ def _rdm2_mo2ao(mycc, d2, mo_coeff, fsave=None):
         return fsave
 
 def _cp(a):
-    return numpy.array(a, copy=False, order='C')
+    return numpy.asarray(a, order='C')
 
 class Gradients(ccsd_grad.Gradients):
     grad_elec = grad_elec

pyscf/lib/diis.py

@@ -217,7 +217,7 @@ class DIIS:
         if nd < self.min_space:
             return x
 
-        dt = numpy.array(self.get_err_vec(self._head-1), copy=False)
+        dt = numpy.asarray(self.get_err_vec(self._head-1))
         if self._H is None:
             self._H = numpy.zeros((self.space+1,self.space+1), dt.dtype)
             self._H[0,1:] = self._H[1:,0] = 1

pyscf/lib/linalg_helper.py

@@ -1477,15 +1477,12 @@ def _qr(xs, dot, lindep=1e-14):
     xs = (r.T).dot(qs)
     '''
     nvec = len(xs)
-    dtype = xs[0].dtype
-    qs = numpy.empty((nvec,xs[0].size), dtype=dtype)
-    rmat = numpy.empty((nvec,nvec), order='F', dtype=dtype)
+    xs = qs = numpy.array(xs, copy=True)
+    rmat = numpy.eye(nvec, order='F', dtype=xs.dtype)
 
     nv = 0
     for i in range(nvec):
-        xi = numpy.array(xs[i], copy=True)
-        rmat[:,nv] = 0
-        rmat[nv,nv] = 1
+        xi = xs[i]
         for j in range(nv):
             prod = dot(qs[j].conj(), xi)
             xi -= qs[j] * prod

pyscf/lib/numpy_helper.py

@@ -1144,7 +1144,7 @@ class NPArrayWithTag(numpy.ndarray):
 
     # Whenever the contents of the array were modified (through ufunc), the tag
     # should be expired. Overwrite the output of ufunc to restore ndarray type.
-    def __array_wrap__(self, out, context=None):
+    def __array_wrap__(self, out, context=None, return_scalar=False):
         if out.ndim == 0:  # if ufunc returns a scalar
             return out[()]
         else:

pyscf/mp/dfmp2.py

@@ -62,7 +62,7 @@ def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2,
     for i in range(nocc):
         buf = numpy.dot(Lov[:,i*nvir:(i+1)*nvir].T,
                         Lov).reshape(nvir,nocc,nvir)
-        gi = numpy.array(buf, copy=False)
+        gi = numpy.asarray(buf)
         gi = gi.reshape(nvir,nocc,nvir).transpose(1,0,2)
         t2i = gi/lib.direct_sum('jb+a->jba', eia, eia[i])
         edi = numpy.einsum('jab,jab', t2i, gi) * 2

pyscf/pbc/cc/eom_kccsd_uhf.py

@@ -1238,7 +1238,7 @@ if __name__ == '__main__':
     r1, r2 = eom_kgccsd.spin2spatial_ip_doublet(spin_r1_ip, spin_r2_ip, kconserv, kshift, orbspin)
     vector = myeom.amplitudes_to_vector(r1, r2, kshift)
     vector = myeom.matvec(vector, kshift=kshift, imds=imds)
-    Hr1, Hr2 = myeom.vector_to_amplitudes(vector, nkpts, (nmoa, nmob), (nocca, noccb))
+    Hr1, Hr2 = myeom.vector_to_amplitudes(vector, 0, nkpts, (nmoa, nmob), (nocca, noccb))
     Hr1a, Hr1b = Hr1
     Hr2aaa, Hr2baa, Hr2abb, Hr2bbb = Hr2
     print('ip Hr1a',   abs(lib.fp(Hr1a)   - (-0.34462696543560045-1.6104596956729178j)))
@@ -1263,7 +1263,7 @@ if __name__ == '__main__':
 
     vector = myeom.amplitudes_to_vector(r1, r2, kshift)
     vector = myeom.matvec(vector, kshift=kshift, imds=imds)
-    Hr1, Hr2 = myeom.vector_to_amplitudes(vector, nkpts, (nmoa, nmob), (nocca, noccb))
+    Hr1, Hr2 = myeom.vector_to_amplitudes(vector, 0, nkpts, (nmoa, nmob), (nocca, noccb))
     Hr1a, Hr1b = Hr1
     Hr2aaa, Hr2aba, Hr2bab, Hr2bbb = Hr2
 

pyscf/pbc/cc/kccsd_rhf_ksymm.py

@@ -326,6 +326,7 @@ def add_vvvv_(cc, Ht2, t1, t2, eris):
         get_Wvvvv = lambda ka, kb, kc: _Wvvvv[ka, kb, kc]
 
     kakb, igroup = np.unique(kqrts.kqrts_ibz[:,2:], axis=0, return_inverse=True)
+    igroup = igroup.ravel()
     for i in range(np.amax(igroup) + 1):
         ka, kb = kakb[i]
         idx = np.where(igroup==i)[0]

pyscf/pbc/dft/multigrid/multigrid.py

@@ -294,8 +294,8 @@ def eval_rho(cell, dm, shls_slice=None, hermi=0, xctype='LDA', kpts=None,
                 dm_i = dm_i.real
             has_imag = dm_i.dtype == numpy.complex128
             if has_imag:
-                dmR = numpy.array(dm_i.real, order='C')
-                dmI = numpy.array(dm_i.imag, order='C')
+                dmR = numpy.asarray(dm_i.real, order='C')
+                dmI = numpy.asarray(dm_i.imag, order='C')
             else:
                 # make a copy because the dm may be overwritten in the
                 # NUMINT_rho_drv inplace

pyscf/pbc/mp/kmp2_ksymm.py

@@ -54,6 +54,7 @@ def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2):
 
     kijab, weight, k4_bz2ibz = kd.make_k4_ibz(sym='s2')
     _, igroup = np.unique(kijab[:,:2], axis=0, return_index=True)
+    igroup = igroup.ravel()
     igroup = list(igroup) + [len(kijab)]
 
     emp2_ss = emp2_os = 0.

pyscf/pbc/mpicc/kccsd_rhf.py

@@ -3276,4 +3276,4 @@ class _IMDS:
         self.WvvvoR1  = self.fint2['WvvvoR1' ]
 
 def _cp(a):
-    return np.array(a, copy=False, order='C')
+    return np.array(a, order='C')

pyscf/pbc/mpicc/kintermediates_rhf.py

@@ -187,7 +187,7 @@ def cc_Woooo(cc,t1,t2,eris,feri2=None):
             for iterkl, kl in enumerate(ranges1):
                 for iterki, ki in enumerate(ranges2):
                     kj = kconserv[kk,ki,kl]
-                    oooo_tmp[iterkk,iterkl,iterki] = np.array(eris.oooo[kk,kl,ki],copy=True)
+                    oooo_tmp[iterkk,iterkl,iterki] = np.array(eris.oooo[kk,kl,ki], copy=True)
                     oooo_tmp[iterkk,iterkl,iterki] += einsum('klic,jc->klij',eris.ooov[kk,kl,ki],t1[kj])
                     oooo_tmp[iterkk,iterkl,iterki] += einsum('klcj,ic->klij',eris.ooov[kl,kk,kj].transpose(1,0,3,2),t1[ki])
 
@@ -233,7 +233,7 @@ def cc_Wvvvv(cc,t1,t2,eris,feri2=None):
             for kc in ranges1:
                 for kb in range(ka+1):
                     kd = kconserv[ka,kc,kb]
-                    vvvv_tmp = np.array(eris.vvvv[ka,kb,kc],copy=True)
+                    vvvv_tmp = np.array(eris.vvvv[ka,kb,kc], copy=True)
                     vvvv_tmp += einsum('akcd,kb->abcd',eris.ovvv[kb,ka,kd].transpose(1,0,3,2),-t1[kb])
                     vvvv_tmp += einsum('kbcd,ka->abcd',eris.ovvv[ka,kb,kc],-t1[ka])
                     Wvvvv[ka,kb,kc] = vvvv_tmp
@@ -336,7 +336,7 @@ def cc_Wvovo(cc,t1,t2,eris,feri2=None):
             for iterkk, kk in enumerate(ranges1):
                 for iterkc, kc in enumerate(ranges2):
                     ki = kconserv[ka,kc,kk]
-                    vovo_tmp[iterka,iterkk,iterkc] = np.array(eris.ovov[kk,ka,ki]).transpose(1,0,3,2)
+                    vovo_tmp[iterka,iterkk,iterkc] = np.asarray(eris.ovov[kk,ka,ki]).transpose(1,0,3,2)
                     vovo_tmp[iterka,iterkk,iterkc] -= einsum('lkci,la->akci',eris.ooov[kk,ka,ki].transpose(1,0,3,2),t1[ka])
                     vovo_tmp[iterka,iterkk,iterkc] += einsum('akcd,id->akci',eris.ovvv[kk,ka,ki].transpose(1,0,3,2),t1[ki])
                     # Beginning of change
@@ -391,7 +391,7 @@ def cc_Wovov(cc,t1,t2,eris,feri2=None):
             for iterka, ka in enumerate(ranges1):
                 for iterki, ki in enumerate(ranges2):
                     kc = kconserv[kk,ki,ka]
-                    ovov_tmp[iterkk,iterka,iterki] = np.array(eris.ovov[kk,ka,ki],copy=True)
+                    ovov_tmp[iterkk,iterka,iterki] = np.asarray(eris.ovov[kk,ka,ki])
                     ovov_tmp[iterkk,iterka,iterki] -= einsum('lkci,la->kaic',eris.ooov[kk,ka,ki].transpose(1,0,3,2),t1[ka])
                     ovov_tmp[iterkk,iterka,iterki] += einsum('akcd,id->kaic',eris.ovvv[kk,ka,ki].transpose(1,0,3,2),t1[ki])
                     # Beginning of change
@@ -1308,7 +1308,7 @@ def Wovoo(cc,t1,t2,eris,fint=None):
                 for iterki,ki in enumerate(ranges2):
                     kj = kconserv[kk,ki,kb]
 
-                    ovoo_tmp[iterkk,iterkb,iterki] = np.array(eris.ovoo[kk,kb,ki],copy=True)
+                    ovoo_tmp[iterkk,iterkb,iterki] = np.asarray(eris.ovoo[kk,kb,ki])
                     ovoo_tmp[iterkk,iterkb,iterki] += einsum('kbid,jd->kbij',WW1ovov_kbi[iterkk,iterkb,iterki], t1[kj])
                     ovoo_tmp[iterkk,iterkb,iterki] += einsum('klij,lb->kbij', WWoooo_kbi[iterkk,iterkb,iterki],-t1[kb])
                     #ovoo_tmp[iterkk,iterkb,iterki] += einsum('kbcj,ic->kbij',WW1ovvo_kbi[iterkk,iterkb,iterki],t1[ki])
@@ -1550,4 +1550,4 @@ def WvoovR1(cc,t1,t2,eris,fint=None):
     return Wkaci
 
 def _cp(a):
-    return np.array(a, copy=False, order='C')
+    return np.array(a, order='C')

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/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/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-2.6.1.dist-info → pyscf-2.6.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pyscf
-Version: 2.6.1
+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)
 
-2024-06-17
+2024-06-19
 
-* [Stable release 2.6.1](https://github.com/pyscf/pyscf/releases/tag/v2.6.1)
+* [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-2.6.1.dist-info → pyscf-2.6.2.dist-info}/RECORD

@@ -1,12 +1,12 @@
-pyscf-2.6.1.dist-info/RECORD,,
-pyscf-2.6.1.dist-info/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
-pyscf-2.6.1.dist-info/WHEEL,sha256=S7b8YYk-yJ5La3yIsS368T2_Hd_9s929Seaql3JcY7Q,106
-pyscf-2.6.1.dist-info/NOTICE,sha256=YlSuUNnFSXca-5Ti-dDmsEVgtvvlPYLxPKF1PKfqaQQ,3454
-pyscf-2.6.1.dist-info/top_level.txt,sha256=-PTes7ZVYfXPi-AIPAMR9vCJdPaFCLjwxfdldz9UUpA,6
-pyscf-2.6.1.dist-info/METADATA,sha256=GHM9flcxrmRLnWxmLVIng23vu4-bfSVNeCV3NSYPWY0,6268
+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=giSW7f8e9J8uetP3Q8WUMCa7sCLorg0YQsj7SHfaDr0,4625
+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=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
@@ -108,7 +108,7 @@ 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
@@ -137,14 +137,14 @@ 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/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
@@ -457,7 +457,7 @@ 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/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
@@ -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
@@ -608,8 +608,8 @@ pyscf/pbc/scf/chkfile.py,sha256=yILRxUU8nYa1qYxeUBVYVUyhk-IYscLswbJISDKsvTY,964
 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
@@ -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
@@ -655,16 +655,16 @@ 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
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 pyscf/pbc/cc/kccsd_t_rhf_slow.py,sha256=TT2-CSX12CuWmIchgGCTzUOeECsb0r1UJq88IvsZrWw,11709
 pyscf/pbc/cc/kuccsd_rdm.py,sha256=FKNNvRnEHlAEYNop8Wx8QoAcQRVbUr_FysrzAZgHe4c,5937
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 pyscf/pbc/cc/eom_kccsd_rhf.py,sha256=qmEvktRl9zdhTw0sG1GZyHOJoTgFj2gO9pN3vLBSzAU,68243
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 pyscf/pbc/cc/kccsd_t_rhf.py,sha256=2vDvhRE_ODc6ulkNcAkAFckQF4U6MdoNQozgfJWnolc,28809
 pyscf/pbc/cc/eom_kccsd_ghf.py,sha256=mTCNKM0Ipt5XqUXqFP6kilNnvHDDIYtpS0SvAMLIMG8,82519
 pyscf/pbc/cc/__init__.py,sha256=Pm-MB-qMxN4-kXInaheWO7sEok4wDNkpGt1YNPCGTK8,2024
@@ -750,7 +750,7 @@ pyscf/mp/mp2f12_slow.py,sha256=l64f8ZTn_3rOV1CWPhHaYZoWF4mcU6z9YgFvj5x1FBQ,7280
 pyscf/mp/gmp2.py,sha256=0n-P1_ngWoMLSS5vo-lmeQQqhEKBlTfysT2nZG4AzKo,14989
 pyscf/mp/dfgmp2.py,sha256=J95r1ggQCZzn10FtYr1aMkuCbvfUI8wixxIdoqOQsXM,7040
 pyscf/mp/dfmp2_native.py,sha256=EBbCOqPsOf6EuRdWYYuqbMu66XCrno4qN5GaTK-mvOM,30590
-pyscf/mp/dfmp2.py,sha256=TmPJsekiXKfCouwC6N6vQeVGu3Qbp4N7EIssYw4kMFs,5770
+pyscf/mp/dfmp2.py,sha256=Y368ozJAS8SwaoQ4U5v3LjPkMHMibAfM5e8Z_u15OTs,5760
 pyscf/qmmm/mm_mole.py,sha256=OnZ4KZa3UC5biXGlovkUueU4TCx1P0feV1nsWLlpD1o,4297
 pyscf/qmmm/__init__.py,sha256=xvj2sgQPXiLF1-JF9sMXdBKAwZJTsMy_Op8oS8rBG3g,791
 pyscf/qmmm/itrf.py,sha256=RS0_dFnOpQxHDmFopiGnOZq6aLsRUsI-e-OJv6BGoKo,16248
@@ -763,32 +763,32 @@ pyscf/eph/__init__.py,sha256=cYboAGnjoz6wauSpNQ5v6ywNWXpXx3vNw3PSYQ1yMaA,878
 pyscf/eph/uks.py,sha256=iuiDLY_CUHqcabCls9lQIyrf-Az3jDOMQwu_LoBqTkk,10818
 pyscf/eph/eph_fd.py,sha256=qsf-SoXYj8LyIVMqgKZuSQSR4bnnsC2799VYMmJtciE,5890
 pyscf/eph/rks.py,sha256=T2-m4IN6C9Hz0Eurr6XBv98tIR29SoWtFdyoqhI7EcM,8099
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-pyscf/lib/libxcfun_itrf.dylib,sha256=ocqZNeK-snHuKTRIC6IIuDIRfHLfvYmAim8RatydCZI,69232
+pyscf/lib/libcvhf.dylib,sha256=PBQjwDg5m4--ItnL4MzRwD2fhMvPUja6tdhdiVaag0U,344752
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 pyscf/lib/misc.py,sha256=T_CoDBU0BBaS1SkStcuAGOrscc1Tw1WA4kZsPO8x10s,50916
-pyscf/lib/linalg_helper.py,sha256=d3sRccg-bI49Otv12rFEzLaS8Bl973myT2dOIP_PgMY,61502
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 pyscf/lib/CMakeLists.txt,sha256=VkrBWFG9sQphEh8m3Ukys292nB1VD-6MjyJfb4VxMYo,11165
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 pyscf/lib/config.h,sha256=JfLsCYkjo21TsnrWt4g1pUFb6ZQ-846w2Bqqe79O4Fk,163
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 pyscf/lib/scipy_helper.py,sha256=cRyvdUUIAt9usEBcj9KJ_we_8kkQRv9tnvEL4XNoSrg,3631
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 pyscf/lib/parameters.py,sha256=tAD3iHrQSzHN70CZSdxpAVrSWjz8-5wFhKIp1j2ihEA,2815
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 pyscf/lib/exceptions.py,sha256=Q_sOSFDOv30nKa3xeV2wL6hgInTHBJKJwl_Ud_6Dslg,762
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 pyscf/lib/chkfile.py,sha256=2EABBndixphnSB5PbXfvRyceaA_9ZUi8SvC_g2H_QUQ,5820
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 pyscf/lib/dft/grid_basis.c,sha256=0XqWilT2TulvgBy_4ERdCiGL8AZlfF7vPHBp3edg4gA,3974
 pyscf/lib/dft/libxc_itrf.c,sha256=3cXAP2kTPRfJfvV3t9eofoNxImGSN2NCpBDYec2z6UE,44950
@@ -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
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-pyscf/cc/dfccsd.py,sha256=aFVpe58_V-seKklNhlN-XDkwdmoD3hO10UBbcv0qjCc,9484
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+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

{pyscf-2.6.1.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