Commits · bf6700c2e178db6ffe03eb7e59d244426867d9fe · qbox / qbox-public

27 Jan, 2016 1 commit
- removed timer for compute_sigma, used in onpe0 section, caused hang · 5ebbeb60
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1797 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 27, 2016
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24 Jan, 2016 1 commit
- modified etotal_int convergence criterion · 349283e1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1791 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 24, 2016
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16 Jan, 2016 1 commit


git-svn-id: http://qboxcode.org/svn/qb/trunk@1788 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 16, 2016

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14 Jan, 2016 1 commit
- Fix calculation of Mermin functional energy in etotal_int · 8a6feb7b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1782 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 14, 2016
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12 Jan, 2016 2 commits
- Removed unused variable etotal_int_m · 332c281c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1781 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 12, 2016
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- Harris-Foulkes estimates for etotal_int · bea47293
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1780 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 12, 2016
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02 Dec, 2015 1 commit
- Added iter_cmd and iter_cmd_period variables · ce5eae47
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1765 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 02, 2015
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04 Jan, 2015 1 commit
- fixed printout of electric enthalpy · d582ecab
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1627 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 04, 2015
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02 Jan, 2015 1 commit

merge trunk into efield branch · 235f09b4


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1622 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 02, 2015

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31 Dec, 2014 1 commit

Redefine econst in terms of enthalpy. · b40c251a

Simplify printing of energy using EnergyFunctional print function.


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1617 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 31, 2014

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19 Nov, 2014 1 commit

cleanup unneeded braces · 54dac671

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1599 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 19, 2014

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18 Nov, 2014 1 commit
- Moved printing of electric enthalpy to ElectricEnthalpy class. · e6e109d8
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1593 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 18, 2014
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11 Nov, 2014 2 commits
- remove print of mlwf center correction · 1fd939d4
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1582 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 11, 2014
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- add print of electric enthalpy data · ac4bf5d8
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1580 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 11, 2014
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06 Feb, 2014 1 commit

Added scf_tol variable · 4ab18ebd


git-svn-id: http://qboxcode.org/svn/qb/trunk@1429 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2014

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17 Oct, 2013 1 commit
- add weight information when printing eigenvalues · 74d0f067
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1394 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 17, 2013
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25 Jun, 2013 1 commit
- update for AndersonMixer without Context · 68b63613
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1342 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 25, 2013
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17 Jun, 2013 1 commit
- Restored correct preconditioning when using stress confinement · 3db3b8a0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1315 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 17, 2013
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29 Apr, 2013 1 commit

renamed nscf_converged to nonscf_converged. · 82246818

removed printing of delta_ehart and delta_eigsum at each step.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1304 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 29, 2013

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24 Apr, 2013 1 commit
- print RC1 override message on pe0 only · 11b44136
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1301 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 24, 2013
  11b44136 Browse File
17 Apr, 2013 1 commit
- fix mlwf calculation for spin polarized case · cc980738
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1292 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 17, 2013
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16 Apr, 2013 1 commit
- charge mixing of both spins together · 8584567d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1290 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 16, 2013
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13 Apr, 2013 1 commit
- moved enthalpy update out of onpe0 test · 2ddce1c2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1288 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 13, 2013
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04 Mar, 2013 1 commit
- fixed nite loop test for nite==0 case · 2a50e049
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1272 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2013
  2a50e049 Browse File
27 Feb, 2013 1 commit

Changed behavior for nite = 1 (do one iteration with mixing) · fc9988b1

Use eigenvalue sum for convergence test of nite iterations
Changed threshold value for convergence test to 0.01*delta_ehart

git-svn-id: http://qboxcode.org/svn/qb/trunk@1265 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 27, 2013

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30 Nov, 2012 1 commit
- fixed atomic charge initialization for nspin==2 · cba48522
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1261 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 30, 2012
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26 Nov, 2012 1 commit
- changed convergence criterion of nscf loop · 2e1377ec
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1260 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 26, 2012
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18 Aug, 2012 1 commit
- Implemented Hartree-Fock stress · 9c12d517
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1253 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 18, 2012
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08 Jun, 2012 3 commits
- Fixed charge mixing when charge_mix_ndim=0. · f00bddc0
```
Improved printed output.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1215 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 08, 2012
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- fix initialization of ehart_m · bd5a57c3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1213 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 08, 2012
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- Adaptive preconditioner · 0a0b7908
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1212 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 08, 2012
  0a0b7908 Browse File
07 Jun, 2012 1 commit
- tolerance for non-self consistent iterations · d3ea27f4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1211 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 07, 2012
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19 May, 2012 2 commits

blank space · 86844fd2

git-svn-id: http://qboxcode.org/svn/qb/trunk@1192 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 19, 2012

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output cell info · 4ed6aa36

git-svn-id: http://qboxcode.org/svn/qb/trunk@1191 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 19, 2012

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25 Apr, 2012 1 commit

fixed alloc of mlwft and charge mixing arrays, · 58925aaf

reintroduced enthalpy (missing after merge from hfb)


git-svn-id: http://qboxcode.org/svn/qb/trunk@1174 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 25, 2012

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09 Apr, 2012 1 commit
- fixed setprecision for kpoint · 229a623a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1137 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2012
  229a623a Browse File
08 Apr, 2012 1 commit
- merged hfb branch, spin enabled · 0aca30ad
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1130 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 08, 2012
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20 Mar, 2012 1 commit
- added enthalpy for cell optimization · d5721f1d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1087 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 20, 2012
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18 Sep, 2011 1 commit
- Added synchronization call · 9f4cb3ee
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@997 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 18, 2011
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30 Aug, 2011 1 commit
- synchronize atomset if cell moves · b7328743
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@960 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 30, 2011
  b7328743 Browse File