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Commits on Jul 22, 2021

• Revert "pbc.x2c.sfx2c1e w/o one-center approximation"

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  cnyeh

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• pbc.x2c.sfx2c1e w/o one-center approximation

  cnyeh

  committed
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Commits on Jul 14, 2021

• Update libcint to 4.4.2

  susilehtola

  committed
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• Update libxc to version 5.1.5

  susilehtola

  committed
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Commits on Jun 25, 2021

• Fix, see issue #996

  verena-neufeld

  committed
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Commits on Jun 23, 2021

• Addressed issue #987 and aadds the ability to calculate NOs for DFCASCI when FCISOLVER is an approximate solver like SHCI.

  jamesETsmith

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Commits on Jun 22, 2021

• Merge pull request #963 from pinskip/dfmp2

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  fishjojo

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Commits on Jun 21, 2021

• Merge pull request #989 from verena-neufeld/cleaning_up/cisd_2

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  fishjojo

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• Update cisd.py

  fishjojo

  authored
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• Merge pull request #960 from sunqm/gto-value (Fixes #955)

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  fishjojo

  authored
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• Update eval_gto.py

  fishjojo

  authored
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Commits on Jun 20, 2021

• undo a linting change + specify CISD hamil

  verena-neufeld

  committed
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• Add comments and docstrings to main functions

  verena-neufeld

  committed
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• some linting

  verena-neufeld

  committed
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Commits on Jun 14, 2021

• Merge pull request #971 from Simonsays095/master

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  fishjojo

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Commits on Jun 12, 2021

• Merge pull request #954 from sunqm/tddft-hdiag

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  fishjojo

  authored
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• Merge pull request #970 from Majokux/PR/atom_coord_copy

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  fishjojo

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Commits on Jun 7, 2021

• Fixing the (hopefully) last flake8 error.

  jamesETsmith

  committed
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• Adding test for UHF and fixing more problems with linting

  jamesETsmith

  committed
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• Fixing linting errors

  jamesETsmith

  committed
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• Fixies #947, the bug where natorb's from unrestricted methods would not work

  jamesETsmith

  committed
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Commits on Jun 4, 2021

• Update libcint version due to a bug in int1e_grids for attenuated Coulomb operators

  sunqm

  committed
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Commits on Jun 3, 2021

• Update cubegen for arbitrary unit cells

  

  Simon Ewing

  committed
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• Adds copy to Mole attributes

  maxnus

  committed
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Commits on Jun 1, 2021

• Merge pull request #959 from tberkel/gw_exact

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  sunqm

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Commits on May 31, 2021

• linting

  ppinski-hqs

  committed
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Commits on May 28, 2021

• Add new eval_gto functions (issue #955)

  sunqm

  committed
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• some printing changes

  ppinski-hqs

  committed
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• Merge remote-tracking branch 'upstream/master' into dfmp2

  ppinski-hqs

  committed
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Commits on May 27, 2021

• Fix bug in tdscf hdiag (issue #944)

  sunqm

  committed
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• Make Exact FF GW root finding more robust, reduce eta

  tberkel

  committed
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Commits on May 24, 2021

• bufsize for ft_ao

  sunqm

  committed
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Commits on May 21, 2021

• Replaced numpy matrix multiplications and einsum with pyscf variants.

  ppinski-hqs

  committed
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Commits on May 19, 2021

• explicit safeguard for the lack of a native DF-UMP2 gradient

  ppinski-hqs

  committed
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• Merge remote-tracking branch 'upstream/master' into dfmp2

  ppinski-hqs

  committed
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