Commits · ccf9ab9bb6d1fcf282be832cd2f0943016a217ea · qbox / qbox-public

02 Dec, 2004 4 commits
- Anderson mixer class · ccf9ab9b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@306 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2004
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- cleaned up charge mixing with Kerker/Anderson algorithm · 3d2d6e1c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@305 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2004
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- new charge mixing variables · 4663b405
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git-svn-id: http://qboxcode.org/svn/qb/trunk@304 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2004
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- updated print format for eigenvalues · 0627845f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@303 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2004
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30 Nov, 2004 1 commit
- *** empty log message *** · 9a93e9bf
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git-svn-id: http://qboxcode.org/svn/qb/trunk@302 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 30, 2004
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29 Nov, 2004 2 commits
- modified Anderson acceleration: choice of theta. · 7db95d7e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@301 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 29, 2004
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- modified charge mixing macros. Removed potential mixing. · 9597542e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@300 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 29, 2004
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10 Nov, 2004 9 commits
- rel1_21_0 · 3c57cfc6
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git-svn-id: http://qboxcode.org/svn/qb/trunk@298 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
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- print torus position for BGL. · 35c9d508
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git-svn-id: http://qboxcode.org/svn/qb/trunk@297 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  35c9d508 Browse Directory
- new syntax for vcontext. · 16f0a83a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@296 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
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- defined my_col_ctxt_ to store single column Context.Context allocation done with… · 942970fc
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defined my_col_ctxt_ to store single column Context.Context allocation done with one call per column, to conform to MPI standard rules (MPI_Comm_create must be called on all tasks with the same arguments).


git-svn-id: http://qboxcode.org/svn/qb/trunk@295 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  942970fc Browse Directory
- removed printout of newline if echoing input from file. · ca0b0a6b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@294 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  ca0b0a6b Browse Directory
- cleaned up timers. · c265761b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@293 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  c265761b Browse Directory
- simplified Context constructors. All contexts are column-major. · 9ea1dacf
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git-svn-id: http://qboxcode.org/svn/qb/trunk@292 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
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- use new simple Context ctor (default: column-major). · c67dc3fb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@291 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  c67dc3fb Browse Directory
- define vcontext_ same as sd(0,0) basis context. · 43309d78
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git-svn-id: http://qboxcode.org/svn/qb/trunk@290 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 10, 2004
  43309d78 Browse Directory
28 Oct, 2004 12 commits
- rel1_20_1 · 0ab43f7b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@288 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- modified cmd line args to use filename instead of stdin. · 4c964861
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git-svn-id: http://qboxcode.org/svn/qb/trunk@287 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  4c964861 Browse Directory
- modified test to be relevant to wf->rho transforms. · 6b1d3f63
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git-svn-id: http://qboxcode.org/svn/qb/trunk@286 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- added timers · 87abe74b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@285 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  87abe74b Browse Directory
- added timer map · 0fccba2b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@284 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  0fccba2b Browse Directory
- rel1_20_1 · 56f2c74f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@283 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- added destructor · e0202e5e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@282 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- added timer map. · 8de3f608
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git-svn-id: http://qboxcode.org/svn/qb/trunk@281 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  8de3f608 Browse Directory
- Fixed bug 38 · ae509879
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git-svn-id: http://qboxcode.org/svn/qb/trunk@280 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- fixed file name in header comment · 4e2c9d6b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@279 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
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- Reorganized timers · 0f4669cc
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git-svn-id: http://qboxcode.org/svn/qb/trunk@278 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  0f4669cc Browse Directory
- Added timers · 944f2ad3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@277 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 28, 2004
  944f2ad3 Browse Directory
15 Oct, 2004 9 commits
- rel1_20_0 · d2173f7a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@275 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
  d2173f7a Browse Directory
- rel1_20_0 · 8627cdc0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@274 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- use ar cr in libqb.a target. · 2b6d2d7d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@273 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- add update_occ when changing nrowmax. · 73a325c9
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git-svn-id: http://qboxcode.org/svn/qb/trunk@272 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- removed extraneous comments. · ce524477
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git-svn-id: http://qboxcode.org/svn/qb/trunk@271 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- Matrix.C:219 and similar: removed assert. Some valptr may be 0 on some blocks. · b6cbc28f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@270 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- Changed allocation of sd context to column-major order to get · 11b41bb8
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contiguous nodes in  context columns.
Changed maxiter to 500 and dmu to 2 eV in update_occ.


git-svn-id: http://qboxcode.org/svn/qb/trunk@269 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- added (void*) cast to delete statements (for xlC 7.0). · a971f484
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git-svn-id: http://qboxcode.org/svn/qb/trunk@268 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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- print sdcontext dimensions in SlaterDet::info. · b830761a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@267 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 15, 2004
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04 Oct, 2004 3 commits

New fermi_temp variable · 4f5bd236
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git-svn-id: http://qboxcode.org/svn/qb/trunk@265 cba15fb0-1239-40c8-b417-11db7ca47a34
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Francois Gygi committed Oct 04, 2004
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rel1_19_0 · 9144dd94


git-svn-id: http://qboxcode.org/svn/qb/trunk@264 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 04, 2004

9144dd94 Browse Directory

Fixed incorrect allocation of b buffer in print and write. Removed an… · fa4afe9d

Fixed incorrect allocation of b buffer in print and write. Removed an unnecessary calculation in align.


git-svn-id: http://qboxcode.org/svn/qb/trunk@263 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Oct 04, 2004

fa4afe9d Browse Directory