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History for

onv1.0

Commits on Jul 3, 2016
- rename some sapt psivars
  loriab
  committed
  209b4b4
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
Commits on Jun 24, 2016
- make docs build work again
  loriab
  committed
  817ebf5
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
- 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: Now uses the DirectJK object, many times faster
  dgasmith
  committed
  ad7bf35
Commits on Jun 5, 2016
- Merge branch 'master' into dmrg_v17
  dgasmith
  committed
  ffdc87d
Commits on Jun 1, 2016
- Merge pull request #387 from jgonthier/PK_rewrite
  dgasmith
  committed
  5d2363c
Commits on May 30, 2016
- CIWave: Fixes egregious memory leak in SEM. Only effected computations when MAXITER was very large
  dgasmith
  committed
  d7d9894
Commits on May 27, 2016
- Minor fixes to FISAPT code
  bwb314
  committed
  77bfc90
- Added proc_util routines to handle JK symmetric density and IWL write cases.
  dgasmith
  committed
  5fce0a8
Commits on May 25, 2016
- Added license and fixed units for printing
  bwb314
  committed
  fb81935
- Added changes to reflect current exchange-scaling scheme for F-SAPT
  bwb314
  committed
  9ae73da
Commits on May 24, 2016
- PK integrals: corrections after rebasing.
  jgonthier
  committed
  6d4ceb9
- Asymmetric density matrices for PK.
  jgonthier
  committed
  fc87cb3
- PK integrals clean up and debug.
  jgonthier
  committed
  0bd14bf
- Overhaul of new PK code algo. in-core and reorder.
  jgonthier
  committed
  797ec3a
- Third algorithm for PK implemented. Bugfix started.
  jgonthier
  committed
  035228e
- Bugfixes for PK integrals, added memory option.
  jgonthier
  committed
  eb72fdb
- Updated ChemPS2 to v1.7
  dgasmith
  committed
  d92efd2
- PK: added task list, integral comput. and buffer
  jgonthier
  committed
  c4405e5
- Initial Yoshimine sorting code for PK.
  jgonthier
  committed
  34de6d7

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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 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 1, 2016

Commits on May 30, 2016

Commits on May 27, 2016

Commits on May 25, 2016

Commits on May 24, 2016