Commits

Breadcrumbs

History for

onmaster

User selector

All users

All time

Commit History

Commits on Feb 3, 2018

• Merge pull request #904 from PeterKraus/functionals

  Show description for d74df95
  dgasmith

  authored
  d74df95

  Copy full SHA for d74df95

Commits on Feb 2, 2018

• Removed duplicate dashparams. Minnesota functionals are with "-".

  

  pk

  committed
  2db8b06

  Copy full SHA for 2db8b06

• Enabled pbe0-dh as test against ORCA passes.

  

  pk

  committed
  2c5b33d

  Copy full SHA for 2c5b33d

• Added tests for MN15 and MN15-L. Test for PBE0-DH fails.

  

  Peter Kraus

  committed
  cba97ce

  Copy full SHA for cba97ce

Commits on Feb 1, 2018

• YAPF-ized.

  

  pk

  committed
  b0331f1

  Copy full SHA for b0331f1

Commits on Jan 29, 2018

• Merge pull request #903 from andysim/hessfix

  Show description for d7d117e
  jturney

  authored
  d7d117e

  Copy full SHA for d7d117e

• Tidied up for PR.

  

  kraus

  committed
  adb11fb

  Copy full SHA for adb11fb

Commits on Jan 28, 2018

• Fix diagonal overlap second derivatives

  andysim

  committed
  988707c

  Copy full SHA for 988707c

Commits on Jan 27, 2018

• added braces

  ashutoshvt

  committed
  8e1f26a

  Copy full SHA for 8e1f26a

• Inf nm when omega equal to zero ev

  ashutoshvt

  committed
  02651b9

  Copy full SHA for 02651b9

Commits on Jan 26, 2018

• Fix bizarre quotes formatting

  robertodr

  committed
  fce61ef

  Copy full SHA for fce61ef

• Give unique name to PCM block file and remove it when done

  robertodr

  committed
  63d1484

  Copy full SHA for 63d1484

• Fix PCM kerfuffle with directories

  Show description for a1d2fe8
  robertodr

  committed
  a1d2fe8

  Copy full SHA for a1d2fe8

Commits on Jan 24, 2018

• Merge branch 'master' into functionals.

  

  Peter Kraus

  committed
  af8340e

  Copy full SHA for af8340e

• Added some functionals

  

  Peter Kraus

  committed
  025b500

  Copy full SHA for 025b500

Commits on Jan 21, 2018

• DFT: VV10 UKS needs more checks

  dgasmith

  committed
  04e5b1a

  Copy full SHA for 04e5b1a

• DFT: Fixes meta-gga UKS functionals

  dgasmith

  committed
  70b589f

  Copy full SHA for 70b589f

• DFT: Adds in VV10 for UKS references

  dgasmith

  committed
  a64ed5f

  Copy full SHA for a64ed5f

• DFT: VV10 computer now takes an input density

  dgasmith

  committed
  bead874

  Copy full SHA for bead874

Commits on Jan 19, 2018

• Removing an unused header accidentally added.

  JonathonMisiewicz

  committed
  88a48b3

  Copy full SHA for 88a48b3

• Made nirrep human-readable.

  JonathonMisiewicz

  committed
  0e36235

  Copy full SHA for 0e36235

Commits on Jan 18, 2018

• Pybinding CdSalcList

  JonathonMisiewicz

  committed
  5d56d6b

  Copy full SHA for 5d56d6b

• Changing CdSalcList's factory from a constructor to a method arg.

  JonathonMisiewicz

  committed
  dceca9e

  Copy full SHA for dceca9e

• Misc CdSalcList cleanup.

  JonathonMisiewicz

  committed
  6b7d071

  Copy full SHA for 6b7d071

• Declaring const methods needed by CdSalcList.

  JonathonMisiewicz

  committed
  654cf4b

  Copy full SHA for 654cf4b

• Removed references to removed SimpleMatrix class.

  JonathonMisiewicz

  committed
  11247db

  Copy full SHA for 11247db

Commits on Jan 17, 2018

• Merge pull request #877 from hokru/more_functionals

  Show description for 43b5ac2
  dgasmith

  authored
  43b5ac2

  Copy full SHA for 43b5ac2

• fixed issues suggested by lori

  ashutoshvt

  committed
  9278ee2

  Copy full SHA for 9278ee2

Commits on Jan 16, 2018

• char*->string,sprintf->sstream,range_for_loop,added comparisons with (overlap,kinetic,potential)_grad functions of psi4

  ashutoshvt

  committed
  a4eca82

  Copy full SHA for a4eca82

• resolved make_shared changes and formatting

  ashutoshvt

  committed
  fe96193

  Copy full SHA for fe96193

• fixed some bugs, added test-cases, optimized the hessian code

  ashutoshvt

  committed
  b3be7fa

  Copy full SHA for b3be7fa

• cleaned up redundancies and did some optimizations

  ashutoshvt

  committed
  88ff5ed

  Copy full SHA for 88ff5ed

• hessians of OEI and TEI working now, need to do some optimizations and clean-ups

  ashutoshvt

  committed
  3a67c40

  Copy full SHA for 3a67c40

• SCF Coulomb and Exchange hessians match now with psi4; working on OEI hessians now

  ashutoshvt

  committed
  c221533

  Copy full SHA for c221533

• 2nd derivative of TEIs seems to works now

  ashutoshvt

  committed
  a7ee595

  Copy full SHA for a7ee595