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Commits on May 12, 2019

• Merge pull request #333 from sunqm/master

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  sunqm

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Commits on May 11, 2019

• Merge pull request #330 from susilehtola/openmp

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  sunqm

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Commits on May 10, 2019

• Fix compilation with GCC 9.

  susilehtola

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• Fix ao2mo for 4-fold symmetry ERIs (issue #328)

  sunqm

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Commits on May 4, 2019

• Merge pull request #320 from jamesETsmith/shci_pr

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  sanshar

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Commits on May 3, 2019

• Update xc parser. (#issue 324)

  sunqm

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• Merge pull request #323 from sunqm/master

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  sunqm

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• Fix numpy helper functions (issue #322)

  sunqm

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Commits on May 1, 2019

• Reformatting shci.py and using new cleanup function in examples.

  

  jamesETsmith

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• Fix circular reference in hf scanner

  sunqm

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Commits on Apr 30, 2019

• Avoid nested thread creation (issue #317)

  sunqm

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• Fix endless loop caused by circular reference in SCF.scanner

  sunqm

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Commits on Apr 29, 2019

• Fix tduhf test

  sunqm

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• Add vector_size method for CCSD CISD

  sunqm

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Commits on Apr 27, 2019

• Adding unittests for shci/shciscf if an executable is found.

  

  jamesETsmith

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Commits on Apr 26, 2019

• Fixing attribute redundency in SHCI objects (scratchDirectory and prefix).

  

  jamesETsmith

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Commits on Apr 24, 2019

• Merge pull request #314 from kgasperich/patch-1

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  ssh2

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• fix warning about diffuse functions for pbc

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  kgasperich

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Commits on Apr 21, 2019

• Update orbital localizer tests

  sunqm

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• Merge pull request #310 from sunqm/master

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  sunqm

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• ao2mo dtype assertion

  sunqm

  committed
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• Restore travis config

  sunqm

  committed
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• Fix initial guess bug in boys localization

  sunqm

  committed
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• Change the data type of UHF eig function return value

  sunqm

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Commits on Apr 17, 2019

• Merge branch 'master' of https://github.com/pyscf/pyscf

  sunqm

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• Merge pull request #309 from leeping/master

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  sunqm

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• Update geometric_solver.py

  leeping

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Commits on Apr 11, 2019

• Add to_rhf, to_uhf, to_ghf methods in SCF class

  sunqm

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Commits on Mar 31, 2019

• Improved _DFHF hook

  sunqm

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Commits on Mar 30, 2019

• Merge pull request #304 from sunqm/master

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  sunqm

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• A temporary fix for conflicts between class _DFHF and method SCF.dump_flags

  sunqm

  committed
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• Fix issue #303. Cartesian GTOs was not handled in RSH integrals

  sunqm

  committed
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Commits on Mar 24, 2019

• Add hessian tests

  sunqm

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• Update _DFHF hook

  sunqm

  committed
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Commits on Mar 18, 2019

• Add unit for mol.atom_coords function

  sunqm

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