Commits · e238b4fa335cd5bf2426996931f51aafccfe078e · qbox / qbox-public

06 Aug, 2016 2 commits
- Set iter_cmd and iter_cmd_period values of SampleStepper. · e238b4fa
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1862 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 06, 2016
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- Implement iter_cmd and iter_cmd_period as members · 373e1736
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1861 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 06, 2016
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05 Aug, 2016 2 commits
- Add option to reset iter_cmd to a NULL string · c99258e8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1860 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 05, 2016
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- Fix iter_cmd to keep spaces between arguments · 9aaab5a0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1859 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 05, 2016
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04 Jul, 2016 1 commit


git-svn-id: http://qboxcode.org/svn/qb/trunk@1847 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jul 04, 2016

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24 Jun, 2016 3 commits
- Added tests in VWN functional for negative charge. · 5518896b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1843 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 24, 2016
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- Add tests to BLYP functions for negative charge. · cc341a4b
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1842 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 24, 2016
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- Update Makefile for B3LYP spin-polarized implementation · 42f47afd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1841 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 24, 2016
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23 Jun, 2016 7 commits
- B3LYP spin-polarized implementation · bf6700c2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1840 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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- B3LYP implementation using VWN static functions from VWNFunctional · 5cd0d1d3
```
and B88 and LYP static functions from BLYPFunctional.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1839 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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- Implement exvwn, ecvwn, exvwn_sp, ecvwn_sp as static members · a989f50b
```
to allow reuse by other classes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1838 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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- Implement exb88, exb88_sp, eclyp, eclyp_sp functions · c100e479
```
as static members to allow reuse by other classes.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1837 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
  c100e479 Browse Directory
- Replaced pow(x,1.0/3.0) with cbrt(x) · 02f24fa0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1836 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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- Implementation of spin-polarized BLYP functional · 05c64241
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1835 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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- Fix indentation, format long lines · 3abe34cb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1834 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 23, 2016
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31 May, 2016 1 commit

update notes · 2fa9f667

git-svn-id: http://qboxcode.org/svn/qb/trunk@1826 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 31, 2016

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30 May, 2016 1 commit
- Revert to previous sign convention for torsion angle, now compatible with VMD. · 707ab7bd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1825 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 30, 2016
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11 May, 2016 1 commit

Reverted to use of wf in preconditioner update (instead of dwf) · b3bedf5b

Disabled Teter-Allan-Payne and Teter-Allan-Payne-Kresse preconditioners
and replaced with simple preconditioner based on ekin_n

git-svn-id: http://qboxcode.org/svn/qb/trunk@1823 cba15fb0-1239-40c8-b417-11db7ca47a34

committed May 11, 2016

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12 Mar, 2016 1 commit
- Updated use of Context, removed unused nempty variable. · 5d6b7e10
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1819 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2016
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09 Mar, 2016 1 commit

Added set_velocity command. · 72281e73

Updated help message of move command to include * arguments.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1818 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 09, 2016

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05 Mar, 2016 1 commit

typo in name · 20622faa

git-svn-id: http://qboxcode.org/svn/qb/trunk@1817 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 05, 2016

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04 Mar, 2016 8 commits
- cleanup comments, reorder declarations, removed unneeded debug statements · 8d2318f9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1816 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
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- replaced MPI_COMM_WORLD by comm argument in ContextRep ctors · 9a27be39
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1815 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  9a27be39 Browse Directory
- updated notes · cf48f855
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1814 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  cf48f855 Browse Directory
- 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
```
  Francois Gygi committed Mar 04, 2016
  24834d5b Browse Directory
- Add sys2blacs_handle interface · 2f11cd34
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1812 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  2f11cd34 Browse Directory
- update dependency of testSample on sampling.o · 605ef38e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1811 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  605ef38e Browse Directory
- make gcontext_ a const reference · de867adb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1810 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  de867adb Browse Directory
- changed name of gcontext_ to ctxt_ · 991f54eb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1809 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 04, 2016
  991f54eb Browse Directory
02 Mar, 2016 1 commit
- removed USE_MPI macros · af87fed7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1808 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 02, 2016
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18 Feb, 2016 1 commit
- removed calls to APC library · 7b6da744
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1806 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 18, 2016
  7b6da744 Browse Directory
02 Feb, 2016 1 commit

typo in help msg · ef722f1e


git-svn-id: http://qboxcode.org/svn/qb/trunk@1803 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 02, 2016

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01 Feb, 2016 2 commits
- update notes · f540904c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1802 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 01, 2016
  f540904c Browse Directory
- Moved sync_positions and sync_velocities calls to the AtomSet set_positions · 6e6c912a
```
and set_velocities functions


git-svn-id: http://qboxcode.org/svn/qb/trunk@1801 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 01, 2016
  6e6c912a Browse Directory
27 Jan, 2016 4 commits
- rel1_63_2 · 079359e2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1798 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 27, 2016
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- 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
  5ebbeb60 Browse Directory
- fixed timer name · 80464bf9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1796 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 27, 2016
  80464bf9 Browse Directory
- rel1_63_1 · 0c486cb5
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1793 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 27, 2016
  0c486cb5 Browse Directory
25 Jan, 2016 1 commit
- reset velocities at end of CG ionic step · 1ca11bee
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1792 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 25, 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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