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Commits on Mar 9, 2015

• fix dgemm interface bug due to omp thread partition

  sunqm

  committed
  5cb6ab6

• fix bug in the interface to dgemm

  sunqm

  committed
  057e599

• fix another int32 overflow for vhf

  sunqm

  committed
  41dd083

• optimize scf density fitting get_jk function

  sunqm

  committed
  d050259

• fix int32 overflow

  sunqm

  committed
  8cde212

Commits on Mar 8, 2015

• dgemm interface sanity check

  sunqm

  committed
  0dc4ce3

• update general davidson solver, eig_pick function prototype

  sunqm

  committed
  343275c

• general davidson solver and update density fitting data structure

  sunqm

  committed
  ae72692

Commits on Mar 7, 2015

• remove debug info

  sunqm

  committed
  1df34e1

• fix memory leak for direct_scf, and other updates

  sunqm

  committed
  6e2f69c

Commits on Mar 6, 2015

• add missing file

  sunqm

  committed
  14725bb

• Merge branch '0.10' of ssh://github.com/sunqm/pyscf

  Show description for 9e1aa0f
  sunqm

  committed
  9e1aa0f

• numpy.int64 is not an instance of int

  sunqm

  committed
  815f310

• fix problems like missing files etc

  sunqm

  committed
  872a41c

• density fitting CASSCF and other updates

  sunqm

  committed
  5064afd

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

  sunqm

  committed
  9601e47

• missing function ao2mo.load

  sunqm

  committed
  5adb6cd

• Added Edmiston-Ruedenberg localization procedure

  SebWouters

  committed
  9b2f63c

• Added Edmiston-Ruedenberg localization procedure

  SebWouters

  committed
  d50bc98

Commits on Mar 5, 2015

• missing function ao2mo.load

  sunqm

  committed
  d5abaef

• fix log error in boys

  sunqm

  committed
  3e5af56

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

  Show description for 87205c5
  sunqm

  committed
  87205c5

• some helper functions for molden, numpy etc.

  sunqm

  committed
  a62090d

• Merge branch '0.10' of ssh://github.com/sunqm/pyscf

  sunqm

  committed
  0faac19

• examples for x2c

  sunqm

  committed
  65f2847

• little optimization of default mcscf CI updates

  sunqm

  committed
  1cab254

• Added boys localization

  SebWouters

  committed
  7538d81

• Added boys localization

  SebWouters

  committed
  6d4eff7

Commits on Feb 27, 2015

• fix molden error

  sunqm

  committed
  24c95d5

Commits on Feb 26, 2015

• Molden writer error fixed

  SebWouters

  committed
  be186e7

Commits on Feb 25, 2015

• add X2C-1e

  sunqm

  committed
  34aef40

• optimized dft integration

  sunqm

  committed
  2c1b5b7

• new function to detect point group symmetry

  sunqm

  committed
  6529e90

• NEVPT2

  sunqm

  committed
  2eacdb5

• Merge branch '0.10' of ssh://github.com/sunqm/pyscf

  sunqm

  committed
  ec49640

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