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History for

onv1.0

Commits on Jul 3, 2016
Commits on Jun 30, 2016
- test actual variant plugins. make ambit plugin work w/input.
  loriab
  committed
  c04ae48
- compute version for 1.0rc2
  loriab
  committed
  66197f8
- Fixing DF-MP3
  bozkaya
  committed
  8123d33
Commits on Jun 28, 2016
- add docs for CheMPS2, closes psi4/psi4#150
  loriab
  committed
  700c85e
- redo psi4 dmrg keywords to align with chemps2 binary as per psi4/psi4#150
  loriab
  committed
  3282e00
- fix plugin includes for umpteenth time. install iwl.hpp
  loriab
  committed
  0109c23
Commits on Jun 24, 2016
- make docs build work again
  loriab
  committed
  817ebf5
- Use scale() and axpy() instead of for loops as suggested by dgasmith.
  susilehtola
  committed
  92fb8be
Commits on Jun 23, 2016
- The total density needs to be updated as well for consistency.
  susilehtola
  committed
  3234253
- Implement damping for UHF, ROHF and CUHF references.
  susilehtola
  committed
  55211c3
- Fix typo.
  susilehtola
  committed
  2f8654f
Commits on Jun 18, 2016
- update py psifiles. remove libfrag options. fig efp options parsing.
  loriab
  committed
  8256731
- install psi4.so to site-packages. fix ambit detection.
  loriab
  committed
  6e2f3ee
Commits on Jun 17, 2016
Commits on Jun 16, 2016
- adds function to indicate in deriv() that the opdm/tpdm back transformation is already done
  
  edeprince3
  authored and
  dgasmith
  committed
  7d06e17
- CI and MCSCF now raise an error if not converged, closes #394
  dgasmith
  committed
  143c19a
Commits on Jun 14, 2016
- Merge branch 'master' into hotfix_pcm
  robertodr
  authored
  52a3a1e
- Fix definition of host_writer for PCMSolver
  robertodr
  committed
  69fd48e
- Cholesky improvements (#405)
  
  kannon92
  authored and
  dgasmith
  committed
  e82790a
Commits on Jun 8, 2016
- Fixed incorrect usage of delete in fnocc
  dgasmith
  committed
  a95eb4f
- SAD: Now always uses SAD-FIT as the auxiliary basis (a truncated Weigend-fit basis)
  dgasmith
  committed
  dca79c5
- SCF Guess: RHF -> SAD, ROHF/UHF -> GWH by default
  dgasmith
  committed
  a5bd5c2
- SAD: Added fractional occupations
  dgasmith
  committed
  462aada
- SAD: Will now correctly identify custom basis sets
  dgasmith
  committed
  534b683
- SAD: Now uses the DirectJK object, many times faster
  dgasmith
  committed
  ad7bf35
- SAD: Added DIIS so that metals converge instead of running 50 iterations
  dgasmith
  committed
  fd1ad8e
- SAD: Gave this code a 2016 facelift
  dgasmith
  committed
  f39200e
Commits on Jun 5, 2016
- reactivate d3m and d3mbj, fix test case, update docs
  loriab
  committed
  514d695
- Merge branch 'master' into dmrg_v17
  dgasmith
  committed
  ffdc87d
Commits on Jun 4, 2016
- Avoid passing NULL instead of shared_ptr
  jgonthier
  committed
  c2eaca7

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Commits on Jul 3, 2016

Commits on Jun 30, 2016

Commits on Jun 28, 2016

Commits on Jun 24, 2016

Commits on Jun 23, 2016

Commits on Jun 18, 2016

Commits on Jun 17, 2016

Commits on Jun 16, 2016

Commits on Jun 14, 2016

Commits on Jun 8, 2016

Commits on Jun 5, 2016

Commits on Jun 4, 2016