Commits · ac4bf5d83250dead3ec595718447e9a128270a96 · qbox / qbox-public

11 Nov, 2014 1 commit
- add print of electric enthalpy data · ac4bf5d8
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1580 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 11, 2014
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17 Oct, 2013 1 commit
- add weight information when printing eigenvalues · 74d0f067
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1394 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 17, 2013
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25 Jun, 2013 1 commit
- update for AndersonMixer without Context · 68b63613
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1342 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 25, 2013
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17 Jun, 2013 1 commit
- Restored correct preconditioning when using stress confinement · 3db3b8a0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1315 cba15fb0-1239-40c8-b417-11db7ca47a34
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  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
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1301 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 24, 2013
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17 Apr, 2013 1 commit
- fix mlwf calculation for spin polarized case · cc980738
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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
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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
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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
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1272 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2013
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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
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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
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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
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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
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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
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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
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1212 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 08, 2012
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07 Jun, 2012 1 commit
- tolerance for non-self consistent iterations · d3ea27f4
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1211 cba15fb0-1239-40c8-b417-11db7ca47a34
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  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
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1137 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 09, 2012
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08 Apr, 2012 1 commit
- merged hfb branch, spin enabled · 0aca30ad
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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
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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
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git-svn-id: http://qboxcode.org/svn/qb/trunk@997 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Sep 18, 2011
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30 Aug, 2011 1 commit
- synchronize atomset if cell moves · b7328743
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git-svn-id: http://qboxcode.org/svn/qb/trunk@960 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Aug 30, 2011
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04 Jun, 2011 1 commit
- Added CG cell stepper to optimize atomic positions and cell simultaneously. · 2a0615be
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git-svn-id: http://qboxcode.org/svn/qb/trunk@918 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 04, 2011
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08 Apr, 2011 1 commit
- reintroduced wf extrapolation for nite>1 · 14324a17
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git-svn-id: http://qboxcode.org/svn/qb/trunk@901 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 08, 2011
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03 Nov, 2010 1 commit
- Disable wf extrapolation if nite > 1 · e9412b6d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@819 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 03, 2010
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12 Jun, 2010 1 commit

Added <eigenset> tag. · c438f033


git-svn-id: http://qboxcode.org/svn/qb/trunk@802 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jun 12, 2010

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10 May, 2010 1 commit
- print empty row error for all k points. · 8db1cbd9
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git-svn-id: http://qboxcode.org/svn/qb/trunk@796 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 10, 2010
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16 Apr, 2010 1 commit
- added ekin_stepper to econst · 72af15c5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@777 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 16, 2010
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07 Apr, 2010 1 commit
- Added debug of imag(c(G=0)), empty rows. · dec1d07e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@767 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 07, 2010
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20 Feb, 2010 1 commit

rel1_51_0 · c6074490


git-svn-id: http://qboxcode.org/svn/qb/trunk@764 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 20, 2010

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08 Sep, 2009 2 commits
- Use Anderson mixer in first context column only, broadcast results along rows. · ed36c048
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git-svn-id: http://qboxcode.org/svn/qb/trunk@732 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Sep 08, 2009
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- Added atomic_density option. Added Jacobi-Davidson option. · 4b25eb1a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@722 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Sep 08, 2009
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26 Aug, 2009 1 commit

Introduced separate weight function for row-weighting of charge mixing LS… · f4ba0a50

Introduced separate weight function for row-weighting of charge mixing LS problem (preconditioning of Anderson mixer).


git-svn-id: http://qboxcode.org/svn/qb/trunk@714 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 26, 2009

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14 Aug, 2009 1 commit

rel1_48_1 · 85b9d4de


git-svn-id: http://qboxcode.org/svn/qb/trunk@710 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 14, 2009

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15 May, 2009 1 commit

cleaned up formatting · ff6b74e2


git-svn-id: http://qboxcode.org/svn/qb/trunk@697 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 15, 2009

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30 Apr, 2009 1 commit

Added BMD option · 82643b06


git-svn-id: http://qboxcode.org/svn/qb/trunk@686 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Apr 30, 2009

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