pyscf 2.12.0__py3-none-macosx_11_0_arm64.whl → 2.12.1__py3-none-macosx_11_0_arm64.whl

pyscf/__init__.py

@@ -35,7 +35,7 @@ to try out the package::
 
 '''
 
-__version__ = '2.12.0'
+__version__ = '2.12.1'
 
 import os
 import sys

pyscf/scf/addons.py

@@ -81,36 +81,36 @@ def _gaussian_smearing_occ(mu, mo_energy, sigma):
     return 0.5 * scipy.special.erfc((mo_energy - mu) / sigma)
 
 def _smearing_optimize(f_occ, mo_es, nocc, sigma):
-    def nelec_cost_fn(m):
+    def rootfn(m):
         mo_occ = f_occ(m, mo_es, sigma)
-        return (mo_occ.sum() - nocc)**2
+        return mo_occ.sum() - nocc
 
-    mu0 = _init_guess_mu(f_occ, mo_es, nocc, sigma)
-    res = scipy.optimize.minimize(
-        nelec_cost_fn, mu0, method='Powell',
-        options={'xtol': 1e-5, 'ftol': 1e-5, 'maxiter': 10000})
-    mu = res.x
-    mo_occs = f_occ(mu, mo_es, sigma)
-    return mu, mo_occs
+    # it's okay to set small xtol according to the docs.
+    mu = scipy.optimize.bisect(rootfn, mo_es.min()-10., mo_es.max()+10.,
+                               xtol=1e-16, maxiter=10000)
 
-def _init_guess_mu(f_occ, mo_es, nocc, sigma, box=[-1.,1.], step=1e-3):
-    ''' Generate an initial guess for `mu` by manually minimizing the nocc error on a grid
-        around `fermi`. The grid is constructed as:
+    cur_err = abs(rootfn(mu))
 
-            mus = fermi + numpy.arange(*box, step) / 27.211399
+    # Check if we can further improve mu by moving it up/down
+    # by the minimum machine-representable amount.
+    # In many cases with Fermi-type smearing and sigma~1e-6,
+    # the minimum possible error is still >1e-11 because the
+    # smearing function is just so sharp. Because xtol is set to 1e-16 above,
+    # this should not take too many iterations.
 
-        By default, `box = [-1, 1]` and `step = 1e-3`, which corresponds to searching
-        within a +/-1 eV window around `fermi` with a resolution of 1 meV (resulting
-        in 2000 grid points).
+    iters, maxiter = 0, 1000
 
-        Return:
-            mu0 : float
-                Best initial guess within the searching window
-    '''
-    fermi = _get_fermi(mo_es, nocc)
-    mus = fermi + numpy.arange(*box, step)/27.211399
-    noccs = numpy.asarray([f_occ(m, mo_es, sigma).sum() for m in mus])
-    return mus[abs(noccs-nocc).argmin()]
+    while abs(rootfn(numpy.nextafter(mu, numpy.inf))) < cur_err and iters < maxiter:
+        mu = numpy.nextafter(mu, numpy.inf)
+        cur_err = abs(rootfn(mu))
+        iters += 1
+
+    while abs(rootfn(numpy.nextafter(mu, -numpy.inf))) < cur_err and iters < maxiter:
+        mu = numpy.nextafter(mu, -numpy.inf)
+        cur_err = abs(rootfn(mu))
+        iters += 1
+
+    return mu, f_occ(mu, mo_es, sigma)
 
 def _get_fermi(mo_energy, nocc):
     mo_e_sorted = numpy.sort(mo_energy)

{pyscf-2.12.0.dist-info → pyscf-2.12.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyscf
-Version: 2.12.0
+Version: 2.12.1
 Summary: PySCF: Python-based Simulations of Chemistry Framework
 Author-email: Qiming Sun <osirpt.sun@gmail.com>
 Maintainer-email: Qiming Sun <osirpt.sun@gmail.com>
@@ -79,9 +79,9 @@ 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)
 
-2026-01-20
+2026-01-27
 
-* [Stable release 2.12.0](https://github.com/pyscf/pyscf/releases/tag/v2.12.0)
+* [Stable release 2.12.1](https://github.com/pyscf/pyscf/releases/tag/v2.12.1)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)

{pyscf-2.12.0.dist-info → pyscf-2.12.1.dist-info}/RECORD

@@ -1,6 +1,12 @@
+pyscf-2.12.1.dist-info/RECORD,,
+pyscf-2.12.1.dist-info/WHEEL,sha256=Aj5q7hwGRaTccFw1FM2OjjCcEiZ18zO7B2BT-yysjlA,133
+pyscf-2.12.1.dist-info/top_level.txt,sha256=-PTes7ZVYfXPi-AIPAMR9vCJdPaFCLjwxfdldz9UUpA,6
+pyscf-2.12.1.dist-info/METADATA,sha256=8U7Bnoi7LDX5sYs3jFPqxiT5pXxSNmUtjIg4uiG5G6M,6408
+pyscf-2.12.1.dist-info/licenses/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
+pyscf-2.12.1.dist-info/licenses/NOTICE,sha256=8rPQTMgmjpFhzOPXwaqqzo4u2qHWNjU0WKBp6QI6OZM,3756
 pyscf/__all__.py,sha256=bUkyxl5GEz6ukXa91bt0koJFZInosdn55NiWARMH0jE,799
 pyscf/post_scf.py,sha256=ez-nFEwDtzoHs5nUyWZYwdX5ja_XT62v0OIp8kIAgvs,256
-pyscf/__init__.py,sha256=ou83pJ_btCszauh7j55btXsbx34G_sQgG8HuUDaaAuU,4626
+pyscf/__init__.py,sha256=cgQ55Inx5W5x2GFzAUdvkpoCGgGmzIRMNfAJMo4EeRM,4626
 pyscf/__config__.py,sha256=igt3YJeoIcVgrxEWwxzZZQ2R61GvuP-4dwLcxY31pUU,1011
 pyscf/grad/roks.py,sha256=KkvOrLgFSE_j_2TJIJ62RNBP7Eygqx1iH-OoepZVnfs,1311
 pyscf/grad/cisd.py,sha256=Kix8Ej8MZ9rYLlhW7YFR6AHzLKEwUq3_-BdBjZHoVto,7441
@@ -492,7 +498,7 @@ pyscf/scf/uhf.py,sha256=f8bcPDBiwNJd7kT6C4wu_TV5_PtcwTBgkcURJYib3p0,44792
 pyscf/scf/cphf.py,sha256=4546Bvwz4jMHqFWNJBC8ETfgjvnCfUi0zpX9IKIqY-M,4900
 pyscf/scf/uhf_symm.py,sha256=C7i4fnZEUu2uiXdhYphuA_8lYF7hDFgqxprKL82HV8g,23390
 pyscf/scf/atom_hf.py,sha256=-L1VTBXCVt4yx_Mv9HuFczvOXfBntfPQ8E1cBM-CwxM,7413
-pyscf/scf/addons.py,sha256=YR6TcfEoxy-_W9HjywDPmFNpSWK0JbH5j1_AFiz6OUw,50371
+pyscf/scf/addons.py,sha256=p1QCz4j-lXuDBNz-m6XGb37trsVVpcSP8Qg9neuy86I,50311
 pyscf/scf/jk.py,sha256=VFG3AHCsgT2bmyvbVqE7nuJsBcdMC66PcsOm_kBPCJg,11428
 pyscf/scf/ghf.py,sha256=uopbIdCYWqMr60TzbFDJJCoDeJE8-6mfPQNIKMV6gzw,21240
 pyscf/scf/__init__.py,sha256=KGG4wB6RDuhnN6rexAHVaBAQWQ9JMz9gsAW3tNOld48,7130
@@ -815,35 +821,35 @@ pyscf/eph/__init__.py,sha256=cYboAGnjoz6wauSpNQ5v6ywNWXpXx3vNw3PSYQ1yMaA,878
 pyscf/eph/uks.py,sha256=1SuWHGS3cAcFkG_9XdxGkzrSa54_jqv596MlVGF7kyg,10620
 pyscf/eph/eph_fd.py,sha256=2S7VgSx4-AqgJzOHgeB8A6EA6pdKc7qdd6aTdEE3KNw,5890
 pyscf/eph/rks.py,sha256=ozdLwe8GSRCH9W0j7NLYvLhcmAw4NrYZQx-eQNaYM0Q,7978
-pyscf/lib/libcvhf.dylib,sha256=I6zJZOg6whnXNlTLZ7Sb2NZV0ioVRlSWw2K07IisRXM,336720
-pyscf/lib/libxcfun_itrf.dylib,sha256=uimFJa93m1MwPXq5yRzcfitsY9XR7gyKuG9p7bpNaFc,69200
+pyscf/lib/libcvhf.dylib,sha256=3tUAcL79u1CqFexWE3Ah9K0XT3Wcmz5T14VPhkyKBkk,336720
+pyscf/lib/libxcfun_itrf.dylib,sha256=lFix65PcPXgqT3-z48Pe8mBlgYXFXYe_iAME2gLXIgE,69200
 pyscf/lib/misc.py,sha256=qbT9VtahscJjOguh4fESbh9AU8u7d0aBY6wgSML6HbQ,53566
 pyscf/lib/linalg_helper.py,sha256=nc1dRYLDaVgY4F-nIhfHdk-H1Uke0prLe2TScl7hMOA,58547
 pyscf/lib/CMakeLists.txt,sha256=LfyUhrq3j3Fen4yryFeDYyiZwTucq7vAxQz-gSr9fd4,11459
-pyscf/lib/libxc_itrf.dylib,sha256=t6nIs0FK-kwDlQTYyEbXdlZMhSVrecJEH77PjLtWlUw,71664
-pyscf/lib/libmp.dylib,sha256=MVB14RAdVrCjXT_t8LYRFrNbwOt2xztrRi6fR5l4elw,69168
+pyscf/lib/libxc_itrf.dylib,sha256=dtgTYB0_Zc8YxpAUu2cHgkjCEE802fICQ8DeeGG8o6g,71664
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 pyscf/lib/config.h,sha256=cbTt6HBOvaM2j5-2f85CnNE1jwlqqOgperzEJtpXGhg,146
-pyscf/lib/libcgto.dylib,sha256=cMemvjoRKdw_Gb6iyInAZwVEyzK6MuYyJxlbaKmAc64,726032
+pyscf/lib/libcgto.dylib,sha256=rO6roT68RsSRGiPA0D9285nej7hnqfvG1VGxjqhAsZQ,726032
 pyscf/lib/scipy_helper.py,sha256=cRyvdUUIAt9usEBcj9KJ_we_8kkQRv9tnvEL4XNoSrg,3631
-pyscf/lib/libpbc.dylib,sha256=OwhnUSO5v9T3uF2SPXzda-PyQ37SSb78yHMNao_3g2c,280720
-pyscf/lib/libccsdt.dylib,sha256=eC2Xms8FWevSV4oK2rkmwLSvBc2o02qouDZr7i0jpPs,103184
-pyscf/lib/libfci.dylib,sha256=d_aFz7F-zxOn85nqyiKgcbxmK2mBa4NKNgBWKFe3bho,129072
+pyscf/lib/libpbc.dylib,sha256=bMN3rfnUTNlxo-wTOycewnkw5MC2WrWAk5hKbPucWB4,280720
+pyscf/lib/libccsdt.dylib,sha256=zqIESfv7NnZI2XMuOVjH9azueXJwtqBm2NA-RuhCvxA,103184
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 pyscf/lib/config.h.in,sha256=joKl4DWZJLDb4uMQfxXRkPTHkIcEKV0ykr7gMbVa-8c,162
 pyscf/lib/__init__.py,sha256=2eHmp4G3u_YRBo0K83nhYLtJ74XQfOGyzsmZPW8jrH4,1155
-pyscf/lib/libpdft.dylib,sha256=5agRP40fJseciKnAhnxaSf3uNNuPSSiEH1r_2Lc4HYU,68864
+pyscf/lib/libpdft.dylib,sha256=27hrQviRytXQ1sqxFs2EMK0G5UeiAdkjXoz4MVmQd9A,68864
 pyscf/lib/logger.py,sha256=eIVh8macvR-C6pBSzvMxCdjJijtZcmMV0paG014Vki0,6344
-pyscf/lib/libao2mo.dylib,sha256=Me7ayXKQZPpmyY6k4A9S4gp3Ca2EcauL1V5MNtGZ7qs,130656
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 pyscf/lib/numpy_helper.py,sha256=vfp51Z6Bl8YG0Qc0PZozi53KUn0YK6CBfrVdxK1lqwI,56493
 pyscf/lib/parameters.py,sha256=tAD3iHrQSzHN70CZSdxpAVrSWjz8-5wFhKIp1j2ihEA,2815
-pyscf/lib/libnp_helper.dylib,sha256=rGAWQS0md6IzqJbbbDIo5nyKxku0v8z_IaUIp951XRU,76176
+pyscf/lib/libnp_helper.dylib,sha256=l9oDR6HzNaVcxO191QI4SE2aSBZtQR1AHEGQJDFIVek,76176
 pyscf/lib/exceptions.py,sha256=psEkNItfFTPXr8X34Uz3W8dsuV3XFS-w4LDosKBBqAY,912
-pyscf/lib/libagf2.dylib,sha256=5M8LyaNnot9gYSA8PjmPars9moNy-1Cesgig3Pk-08A,86832
-pyscf/lib/libcc.dylib,sha256=DvomZHUpMztDb5pvkYHNNhcKJNESAOK0rif5r8oKXWA,123936
+pyscf/lib/libagf2.dylib,sha256=Hg4xv_aGKdQJ7Bf8vKmnovp6P2RMoDkJT4SMdzYdPkQ,86832
+pyscf/lib/libcc.dylib,sha256=57-eisQGT_Q_EISh515JF3sKJlB4S1FQ6iZ__IvclNM,123936
 pyscf/lib/chkfile.py,sha256=2EABBndixphnSB5PbXfvRyceaA_9ZUi8SvC_g2H_QUQ,5820
-pyscf/lib/libmcscf.dylib,sha256=ZDWRO7RAh-NCGY-UGYzEixDnWDaaGp0wKt06QO5rwL4,69344
-pyscf/lib/libri.dylib,sha256=EeGkviOz-q6PaTfNYqdzyvT71Otl3y3-2mKeB_caHlg,69408
+pyscf/lib/libmcscf.dylib,sha256=BQSBlWegLvixXvFoTsY0jmaUyfw9Sh56G2dr0i7AAHo,69344
+pyscf/lib/libri.dylib,sha256=DACzay_aveQH03wfxAtxuEsZiPuqKh2kxwmJRFBLoUo,69408
 pyscf/lib/diis.py,sha256=BfPJMhJcklO57W3ETr6v6RjbabxSqQB5OAkcuAjspGQ,12075
-pyscf/lib/libdft.dylib,sha256=fat92Ruo4s1jE71zyvoezIyMsBBzDUba0yPNGlGKuhc,369776
+pyscf/lib/libdft.dylib,sha256=0nVxmPiXyYr30epE82Wh2jkmfpgfGVR2UIh9OSd7Ktw,369776
 pyscf/lib/solvent/CMakeLists.txt,sha256=G8Q03G5nLGVBrrn_iiD9y1vRWNLOab0ef7Y45-EZvt4,1446
 pyscf/lib/dft/grid_basis.c,sha256=4NHL3zf0mAUujvla5SGCrcswTrUEI6XtBtXwxfKMBuQ,10744
 pyscf/lib/dft/libxc_itrf.c,sha256=N4LvCgQlFB-5d9Ip94oOlKJYvL2WOjrqt6YjEwJMPu8,44905
@@ -1136,9 +1142,3 @@ pyscf/data/gyro.py,sha256=DJV0qbszDvIa1RYb-erO_0kGZ1oEbcJY-Im5NmkezJU,788
 pyscf/mrpt/nevpt2.py,sha256=6zpzFdPi5XVLwJFKOVCWnJFU5ERdGcmtS2TXy2l6F7Q,44235
 pyscf/mrpt/__init__.py,sha256=bsZmTyKM-2eTPS_sOjZRRVhiWGIVazSRs_wt1ztyFlk,802
 pyscf/mrpt/dfnevpt2.py,sha256=EIoM5Y-NZfNiT7IzbzxhfXPRkUvtu6IeQSv12oHFGf0,8602
-pyscf-2.12.0.dist-info/RECORD,,
-pyscf-2.12.0.dist-info/WHEEL,sha256=_9VINZs9x2yMAsuz2FJ37bWFgiiVUKgWQiL0CJh4ruA,132
-pyscf-2.12.0.dist-info/top_level.txt,sha256=-PTes7ZVYfXPi-AIPAMR9vCJdPaFCLjwxfdldz9UUpA,6
-pyscf-2.12.0.dist-info/METADATA,sha256=i0I0V33Ni_obZEB_UPMpkoWyAOhdGFOL2_efqLaDyu0,6408
-pyscf-2.12.0.dist-info/licenses/LICENSE,sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ,11357
-pyscf-2.12.0.dist-info/licenses/NOTICE,sha256=8rPQTMgmjpFhzOPXwaqqzo4u2qHWNjU0WKBp6QI6OZM,3756

{pyscf-2.12.0.dist-info → pyscf-2.12.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.9.0)
+Generator: setuptools (80.10.2)
 Root-Is-Purelib: true
 Tag: py3-none-macosx_11_0_arm64
 Generator: delocate 0.13.0