Commits · 9aaab5a05d633d81c672786afef91f16deed51df · qbox / qbox-public

04 Mar, 2016 1 commit

Modified Context to accept MPI Comm in ctor. · 24834d5b

Removed pimpl idiom in Context implementation.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1813 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 04, 2016

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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 Jul, 2013 1 commit
- Added cell_moved() member in ExchangeOperator to resize vbasis · 28bcafae
```
upon change of unit cell


git-svn-id: http://qboxcode.org/svn/qb/trunk@1354 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 31, 2013
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24 Jul, 2013 1 commit
- Modified operator= to allow for assignment for unequal unit cells. · 2cd7d794
```
Needed for variable cell calculations.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1349 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 24, 2013
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29 Apr, 2013 1 commit
- fixed add_kpoint to avoid modifying occ of existing kpoints · ecb16b50
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1303 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 29, 2013
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17 Mar, 2013 1 commit
- redesign of SampleReader for nspin=2 · 825c64b3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1275 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 17, 2013
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09 Jun, 2012 1 commit
- update_occ in set_nspin, set_deltaspin · 82c1c00c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1217 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 09, 2012
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08 Jun, 2012 1 commit
- skip diagonalization if nst==0 · 47b3418a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1214 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jun 08, 2012
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09 Apr, 2012 1 commit
- fixed init in deallocate, cleaned up syntax · 6461979a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1140 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2012
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08 Apr, 2012 1 commit
- merged hfb branch, enabled spin · 696ac7eb
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1120 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 08, 2012
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09 Feb, 2011 1 commit
- add update_occ in set_nempty. Fix bug 23. · ae87ac55
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git-svn-id: http://qboxcode.org/svn/qb/trunk@876 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 09, 2011
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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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30 Nov, 2009 1 commit
- updated for serial version · 1c23c841
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git-svn-id: http://qboxcode.org/svn/qb/trunk@747 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 30, 2009
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08 Sep, 2008 1 commit
- removed trailing blanks · 783c2a3d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@644 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 08, 2008
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13 Aug, 2008 1 commit

added copyright header · ff4d6a89


git-svn-id: http://qboxcode.org/svn/qb/trunk@638 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 13, 2008

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06 Jun, 2008 1 commit
- removed unneeded calls to resize in add_kpoint · c26ecc21
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@623 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 06, 2008
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23 May, 2008 1 commit
- modified allocation in add_kpoint to avoid O(nkp**2) time · 13d0ebdd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@614 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 23, 2008
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15 Apr, 2008 1 commit
- implement parallel I/O using SharedFilePtr · 9bf1a28a
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git-svn-id: http://qboxcode.org/svn/qb/trunk@604 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 15, 2008
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11 Apr, 2008 1 commit
- implemented parallel write using individual MPI file pointers · f0efc637
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@600 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 11, 2008
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09 Apr, 2008 1 commit
- Dynamic resizing of basis or nst preserving wf information · 0113688c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@597 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 09, 2008
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12 Feb, 2008 1 commit
- Cleaned up XML output format. Removed comments. Added <timing> tag. · cb28c0e6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@574 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 12, 2008
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26 Jan, 2008 1 commit
- added parallel I/O using MPI-IO · 0cc5dccf
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git-svn-id: http://qboxcode.org/svn/qb/trunk@568 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 26, 2008
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15 Dec, 2007 1 commit
- fix XML comment in output · 0ad52808
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git-svn-id: http://qboxcode.org/svn/qb/trunk@559 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 15, 2007
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29 Nov, 2007 1 commit
- Changed context allocation. Fixed update_occ, entropy for multiple k-points. · 0dd97468
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@549 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 29, 2007
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31 Oct, 2007 1 commit
- fixed k-point functionality · 5fe12e5d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@533 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 31, 2007
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19 Oct, 2007 2 commits
- kpoints modifs · 16b5cf07
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git-svn-id: http://qboxcode.org/svn/qb/trunk@522 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 19, 2007
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- removed trailing blanks in *.[Ch] *.mk Makefile · ce7baae5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@515 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Oct 19, 2007
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27 Jan, 2007 1 commit

Moved printing of eigenvalues out of Wavefunction::diag. · 75c3da54

Corrected constness of some member functions.


git-svn-id: http://qboxcode.org/svn/qb/trunk@486 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 27, 2007

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21 Jul, 2006 1 commit
- Added jacobi diagonalization option · 7c44e0bf
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@451 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 21, 2006
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04 Feb, 2005 1 commit
- added syevx diagonalization option (not active) · 5d6e23ae
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@349 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2005
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02 Dec, 2004 1 commit
- updated print format for eigenvalues · 0627845f
```
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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10 Nov, 2004 1 commit
- use new simple Context ctor (default: column-major). · c67dc3fb
```
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
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15 Oct, 2004 1 commit

Changed allocation of sd context to column-major order to get · 11b41bb8

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

committed Oct 15, 2004

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14 Sep, 2004 1 commit

rel1_18_0 · 16e264d0


git-svn-id: http://qboxcode.org/svn/qb/trunk@251 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Sep 14, 2004

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20 May, 2004 1 commit
- Increase precision in print function · d6670035
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git-svn-id: http://qboxcode.org/svn/qb/trunk@225 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed May 20, 2004
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08 Apr, 2004 1 commit
- Print more digits when printing unit cell dimensions · 49feb756
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git-svn-id: http://qboxcode.org/svn/qb/trunk@190 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Apr 08, 2004
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11 Mar, 2004 1 commit
- release 1.13.0 Implemented stress calculation · e229a784
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git-svn-id: http://qboxcode.org/svn/qb/trunk@181 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
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21 Nov, 2003 1 commit
- Modified print and info functions · e3f7be40
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git-svn-id: http://qboxcode.org/svn/qb/trunk@116 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 21, 2003
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02 Oct, 2003 1 commit
- Remove obsolete comment · 161ff8ba
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git-svn-id: http://qboxcode.org/svn/qb/trunk@101 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 02, 2003
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