Commits · 2ff91c492595b481bbccdc73c8ed0e90b2758c88 · qbox / qbox-public

04 Feb, 2004 4 commits
- implementation of stress (s-only n-l projectors) · 2ff91c49
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git-svn-id: http://qboxcode.org/svn/qb/trunk@173 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  2ff91c49 Browse Directory
- stress-related variables · fe82c329
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git-svn-id: http://qboxcode.org/svn/qb/trunk@172 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  fe82c329 Browse Directory
- removed ekin calculation from SlaterDet. Added accessors to eigs and occ. · 0674f5ce
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git-svn-id: http://qboxcode.org/svn/qb/trunk@171 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  0674f5ce Browse Directory
- removed ekin calculation from SlaterDet · 5095700d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@170 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  5095700d Browse Directory
22 Jan, 2004 7 commits
- release 1_12_1 · 5a0ec933
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git-svn-id: http://qboxcode.org/svn/qb/trunk@168 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  5a0ec933 Browse Directory
- renamed PSDA enhancement factor appropriately · ca2f588b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@167 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  ca2f588b Browse Directory
- release string · 3fd4e243
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git-svn-id: http://qboxcode.org/svn/qb/trunk@166 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  3fd4e243 Browse Directory
- Print TARGET macro on output. · cfd9c64e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@165 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- Pass TARGET macro to compiler to identify *.mk file used · 22647103
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git-svn-id: http://qboxcode.org/svn/qb/trunk@164 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  22647103 Browse Directory
- reorg macro lists · b50664f0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@163 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- Reverted to trapezoidal integration for semi-local projectors · ebbabed5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@162 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  ebbabed5 Browse Directory
19 Dec, 2003 5 commits


git-svn-id: http://qboxcode.org/svn/qb/trunk@160 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

d314d3f9 Browse Directory

release 1_11_3 · 15398319


git-svn-id: http://qboxcode.org/svn/qb/trunk@159 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

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Use PLTFLAGS instead of DFLAGS for platform specific options (leaves DFLAG free… · 45c481b5

Use PLTFLAGS instead of DFLAGS for platform specific options (leaves DFLAG free for use on the make command line)


git-svn-id: http://qboxcode.org/svn/qb/trunk@158 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

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Use ecutprec = ecut if ecutprec not defined · ab5fe459

Correct use of valptr (not cvalptr) for c,c_last,dc,dc_last


git-svn-id: http://qboxcode.org/svn/qb/trunk@157 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

ab5fe459 Browse Directory

Use ecutprec = ecut if ecutprec not defined · fb0014c2
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git-svn-id: http://qboxcode.org/svn/qb/trunk@156 cba15fb0-1239-40c8-b417-11db7ca47a34
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Francois Gygi committed Dec 19, 2003
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04 Dec, 2003 1 commit
- rel1_11_2 Fixed buffer allocation problem in SlaterDet::write · 189ccd91
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git-svn-id: http://qboxcode.org/svn/qb/trunk@154 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 04, 2003
  189ccd91 Browse Directory
02 Dec, 2003 7 commits
- rel1_11_1 · eaea4460
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git-svn-id: http://qboxcode.org/svn/qb/trunk@152 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  eaea4460 Browse Directory
- rel1_11_1 · f6cd6300
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git-svn-id: http://qboxcode.org/svn/qb/trunk@151 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  f6cd6300 Browse Directory
- rel1_11_1 · cb09db7c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@150 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  cb09db7c Browse Directory
- Moved large-file macro definitions to makefiles · 058e4014
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git-svn-id: http://qboxcode.org/svn/qb/trunk@149 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  058e4014 Browse Directory
- Fixed initialization of eta_ · d444a8f1
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git-svn-id: http://qboxcode.org/svn/qb/trunk@148 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  d444a8f1 Browse Directory
- removed damping parameters · 8314dee6
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git-svn-id: http://qboxcode.org/svn/qb/trunk@147 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  8314dee6 Browse Directory
- Use cast in conversion from double to int · d98f89b3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@146 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  d98f89b3 Browse Directory
01 Dec, 2003 3 commits

USE_ESSL macro · 38e337f2


git-svn-id: http://qboxcode.org/svn/qb/trunk@144 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 01, 2003

38e337f2 Browse Directory

typo in ekin output · d947c6e5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@143 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 01, 2003
d947c6e5 Browse Directory

USE_FFTW macro · a04efaf4


git-svn-id: http://qboxcode.org/svn/qb/trunk@142 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 01, 2003

a04efaf4 Browse Directory

27 Nov, 2003 13 commits
- rel1_11_0 · 6c2ea275
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git-svn-id: http://qboxcode.org/svn/qb/trunk@141 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  6c2ea275 Browse Directory
- Preconditioned Steepest Descent with Anderson acceleration · c39c9b84
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git-svn-id: http://qboxcode.org/svn/qb/trunk@140 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  c39c9b84 Browse Directory
- Changed release string. · b6513b72
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git-svn-id: http://qboxcode.org/svn/qb/trunk@139 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  b6513b72 Browse Directory
- Added PSDAWavefunctionStepper dependency. Added tar target. · 70c9efa3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@138 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  70c9efa3 Browse Directory
- Added dot product member. · 83149b15
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git-svn-id: http://qboxcode.org/svn/qb/trunk@137 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  83149b15 Browse Directory
- Moved temp() to IonicStepper. Compute ekin during updates. · d6a82a8e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@136 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  d6a82a8e Browse Directory
- Added PSDA option · 4e357f4a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@135 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
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- Removed unused occ_ variable (moved to SlaterDet) · be487fc8
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git-svn-id: http://qboxcode.org/svn/qb/trunk@134 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  be487fc8 Browse Directory
- Added preprocess and postprocess members · 60c5a30d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@133 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  60c5a30d Browse Directory
- Added PSDA option. Changed order of ionic move and wf smoothing. · f6f51690
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Implemented wf extrapolation.


git-svn-id: http://qboxcode.org/svn/qb/trunk@132 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  f6f51690 Browse Directory
- Moved ekin and temp to IonicStepper. Added member functions. · 5f9675bb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@131 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  5f9675bb Browse Directory
- Moved ekin and temp to IonicStepper · 38a06a40
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git-svn-id: http://qboxcode.org/svn/qb/trunk@130 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  38a06a40 Browse Directory
- Fixed bug in reading of density matrix for wavefunction velocity · 0a4f3c77
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git-svn-id: http://qboxcode.org/svn/qb/trunk@129 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 27, 2003
  0a4f3c77 Browse Directory