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Commits on Jun 28, 2023

• Changed sym_pos=True to assume_a='pos' to solve compatibility issues with lastest SciPy (1.11.0) linalg.solve

  

  Sichao Xiong

  committed
  3da5ff2

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Commits on Jun 13, 2023

• Fix C warnings (pyscf#1745)

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  matthew-hennefarth

  authored
  4850981

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• Update NOTICE

  sunqm

  committed
  7c9db17

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Commits on Jun 10, 2023

• fix the frozen core with semicanonicalization of BCC (pyscf#1761)

  zhcui

  authored
  6c815a6

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Commits on Jun 9, 2023

• fix the BCCD array continuous issue (pyscf#1759)

  zhcui

  authored
  480d119

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Commits on Jun 7, 2023

• Fixed the numerical issue in df hessian when the overlap matrix is ill-conditioned (pyscf#1754)

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  wxj6000

  authored
  71391d8

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• semicanonicalize the BCCD orbitals (pyscf#1744)

  zhcui

  authored
  8724ac0

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• smearing for ROHF and fix_spin=True (pyscf#1704)

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  mkrompiec

  authored
  a3c7e1e

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Commits on Jun 4, 2023

• Update ddcosmo to make it work the same to gaussian

  sunqm

  committed
  a00d29c

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Commits on May 22, 2023

• Fix bug in pbcdft eval_rho2

  sunqm

  committed
  8eea7e8

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• Fix bug in xc parser for hybrid LDA functional (pyscf#1738)

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  sunqm

  authored
  92f57dc

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Commits on May 9, 2023

• Pass atom_symbol in all calls to ecp.core_configuration (pyscf#1723)

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  bogdanoff

  and

  sunqm

  authored
  063af4c

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• BUGFIX: SACASSCF grad fcasscf right track nelecas (pyscf#1721)

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  MatthewRHermes

  authored
  a584f61

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Commits on Apr 30, 2023

• Refactors FCI cylindrical symmetry implementation (pyscf#1623)

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  sunqm

  authored
  7000be6

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Commits on Apr 29, 2023

• Create FUNDING.yml

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  sunqm

  committed
  519a967

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• make cistring.gen_occslst a public function

  

  kevinsung

  authored and

  sunqm

  committed
  4706c95

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• Refactor tdrks-grad tduks-grad; Add TDDFT gradients for triplet states

  sunqm

  committed
  0b957fb

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Commits on Apr 19, 2023

• GHF density fitting (pyscf#1708)

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  sunqm

  authored
  6eb7542

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• support complex-valued h1e in fci_slow.absorb_h1e

  

  kevinsung

  authored and

  sunqm

  committed
  b1522f2

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Commits on Apr 14, 2023

• Update geomeTRIC library interface (pyscf#1700)

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  sunqm

  authored
  30236b4

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• Fix github action (pyscf#1702)

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  sunqm

  authored
  2065b43

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Commits on Apr 11, 2023

• Refactor NLC parser and integral code (pyscf#1681)

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  sunqm

  authored
  eb7d904

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Commits on Apr 3, 2023

• Add examples and other cleanups (pyscf#1693)

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  sunqm

  authored
  9ae825a

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Commits on Apr 1, 2023

• Release 2.2.1

  sunqm

  committed
  e2a8572

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• fix chemcore bug when ecp exists

  

  jeanwsr

  authored and

  sunqm

  committed
  6abf32e

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Commits on Mar 30, 2023

• Sanity check for update_from_chk (issue pyscf#1318)

  

  sunqm

  authored and

  fishjojo

  committed
  df92512

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• Update libcint to 5.3.0 (fix issue pyscf#1657)

  

  sunqm

  authored and

  fishjojo

  committed
  3e9eeda

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Commits on Mar 29, 2023

• Add low-level interface to Basis Set Exchange (pyscf#1166)

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  susilehtola

  and

  sunqm

  authored
  430a9db

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Commits on Mar 28, 2023

• same fix as in PR pyscf#1675 for an example

  

  verena-neufeld

  authored and

  sunqm

  committed
  c876e96

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• Frequency integration grid scaling factor as input to RPA calculations (pyscf#1670)

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  EgorTrushin

  authored
  5cc2d9e

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• Update examples (pyscf#1675)

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  sunqm

  authored
  2c7d42d

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Commits on Mar 27, 2023

• Cleanup logging messages for SACASSCF module (pyscf#1672)

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  sunqm

  authored
  dd179a8

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Commits on Mar 23, 2023

• Clean up PBC TDDFT (pyscf#1658)

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  sunqm

  authored
  4a4b9e2

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• GDF custom cderi file for rsh functional (pyscf#1664)

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  sunqm

  authored
  0fd3b93

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• Check and set MKL THREADS on the fly (fix issue pyscf#1102)

  sunqm

  committed
  60193b4

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