Commits

Branch selector

 minor

User selector

All users

Datepicker

All time

Commit History

Commits on Jan 27, 2018

• added the updated output.ref

  ashutoshvt

  committed
  214a797

  Copy full SHA for 214a797

• added braces

  ashutoshvt

  committed
  8e1f26a

  Copy full SHA for 8e1f26a

• getting value at INF NM i.e. static polarizability in the test case

  ashutoshvt

  committed
  710ecd7

  Copy full SHA for 710ecd7

• Inf nm when omega equal to zero ev

  ashutoshvt

  committed
  02651b9

  Copy full SHA for 02651b9

• Merge pull request psi4#896 from robertodr/fix-pcm

  Show description for b633774
  dgasmith

  authored
  b633774

  Copy full SHA for b633774

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

• Merge pull request psi4#897 from dgasmith/vv10uks

  Show description for aaa6575
  jturney

  authored
  aaa6575

  Copy full SHA for aaa6575

Commits on Jan 21, 2018

• DFT: VV10 UKS needs more checks

  dgasmith

  committed
  04e5b1a

  Copy full SHA for 04e5b1a

• DFT: Revamps dft1 test case, now tests meta functionals as well

  dgasmith

  committed
  5843412

  Copy full SHA for 5843412

• 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 20, 2018

• Merge pull request psi4#894 from ashutoshvt/python_grad

  Show description for 301741d
  dgasmith

  authored
  301741d

  Copy full SHA for 301741d

• Merge pull request psi4#895 from JonathonMisiewicz/findif

  Show description for dc66a88
  dgasmith

  authored
  dc66a88

  Copy full SHA for dc66a88

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

• removed redundant code in rhf hessian

  ashutoshvt

  committed
  d592794

  Copy full SHA for d592794

Commits on Jan 17, 2018

• Merge pull request psi4#877 from hokru/more_functionals

  Show description for 43b5ac2
  dgasmith

  authored
  43b5ac2

  Copy full SHA for 43b5ac2

• Merge pull request psi4#757 from ashutoshvt/python_grad

  Show description for 45616c7
  jturney

  authored
  45616c7

  Copy full SHA for 45616c7

• fixed issues suggested by lori

  ashutoshvt

  committed
  9278ee2

  Copy full SHA for 9278ee2

• removing output file resets from tests

  hokru

  committed
  da15491

  Copy full SHA for da15491

• made changes to tests suggested in psi4numpy pull reuqest

  ashutoshvt

  committed
  b3c4612

  Copy full SHA for b3c4612

Commits on Jan 16, 2018

• dict to list

  ashutoshvt

  committed
  8fd2d2c

  Copy full SHA for 8fd2d2c

• 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

Pagination

Previous

Next