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Commits on Jul 3, 2016

• sapt psivar docs updating

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• consider dmp2 in sapt printout. remove totals psivar computing from c-side to py-side. generalize py-side sapt psivar computing to non=1.0 alpha

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  loriab

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• rename some sapt psivars

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Commits on Jun 30, 2016

• test actual variant plugins. make ambit plugin work w/input.

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  loriab

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• compute version for 1.0rc2

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• Fixing DF-MP3

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Commits on Jun 28, 2016

• add docs for CheMPS2, closes psi4/psi4#150

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  loriab

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• redo psi4 dmrg keywords to align with chemps2 binary as per psi4/psi4#150

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  loriab

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• fix plugin includes for umpteenth time. install iwl.hpp

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  loriab

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Commits on Jun 24, 2016

• make docs build work again

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  loriab

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• Use scale() and axpy() instead of for loops as suggested by dgasmith.

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Commits on Jun 23, 2016

• The total density needs to be updated as well for consistency.

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  susilehtola

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• Implement damping for UHF, ROHF and CUHF references.

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  susilehtola

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• Fix typo.

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Commits on Jun 18, 2016

• update py psifiles. remove libfrag options. fig efp options parsing.

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  loriab

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• install psi4.so to site-packages. fix ambit detection.

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Commits on Jun 17, 2016

• Merge pull request #406 from edeprince3/labsandbox

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  loriab

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• Merge pull request #412 from dgasmith/release_tweaks

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  loriab

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• Deriv: Removed the 'binary' call of deriv and switched to the library call

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Commits on Jun 16, 2016

• adds function to indicate in deriv() that the opdm/tpdm back transformation is already done

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  dgasmith

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• CI and MCSCF now raise an error if not converged, closes #394

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Commits on Jun 14, 2016

• Merge branch 'master' into hotfix_pcm

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  robertodr

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• Fix definition of host_writer for PCMSolver

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• Cholesky improvements (#405)

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Commits on Jun 8, 2016

• Fixed incorrect usage of delete in fnocc

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• SAD: Now always uses SAD-FIT as the auxiliary basis (a truncated Weigend-fit basis)

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• SCF Guess: RHF -> SAD, ROHF/UHF -> GWH by default

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• SAD: Added fractional occupations

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• SAD: Will now correctly identify custom basis sets

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• SAD: Now uses the DirectJK object, many times faster

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• SAD: Added DIIS so that metals converge instead of running 50 iterations

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• SAD: Gave this code a 2016 facelift

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Commits on Jun 5, 2016

• reactivate d3m and d3mbj, fix test case, update docs

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  loriab

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• Merge branch 'master' into dmrg_v17

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Commits on Jun 4, 2016

• Avoid passing NULL instead of shared_ptr

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