Commits · b0988af92ce5ec323531c804945024c29ab030ae · qbox / qbox-public

06 Aug, 2015 1 commit


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1710 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 06, 2015

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05 Aug, 2015 1 commit

Fix XML formatting of attributes · 0e693aab


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1709 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Aug 05, 2015

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15 May, 2015 4 commits
- merged trunk · c5d99187
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1680 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2015
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- reset release string to wrk · cc007e9f
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1677 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2015
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- merge --reintegrate of oncv branch into trunk · 26449546
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1673 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2015
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- merged trunk into efield branch · c330c1a1
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1672 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 15, 2015
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13 Mar, 2015 1 commit
- set default bisection tolerance to 1.0 · 40e559d5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1656 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 13, 2015
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24 Feb, 2015 1 commit
- print exch time only if DEBUG defined · 69ac2631
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1655 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 24, 2015
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23 Feb, 2015 1 commit
- print nsweep only if TIMING defined · 6568975c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1652 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 23, 2015
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20 Feb, 2015 2 commits

added omp directives · 70d5ff5c

git-svn-id: http://qboxcode.org/svn/qb/trunk@1651 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 20, 2015

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added omp directives · d6eb5071

git-svn-id: http://qboxcode.org/svn/qb/trunk@1650 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 20, 2015

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19 Feb, 2015 1 commit
- added BISECTION_NSWEEP debug option · 32ed7e81
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1649 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 19, 2015
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12 Feb, 2015 3 commits
- rel1_60_7 · 4959ba28
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1646 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 12, 2015
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- Modified pair_fraction to avoid calling overlap for (i,j) and (j,i). · d02cff10
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git-svn-id: http://qboxcode.org/svn/qb/trunk@1645 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 12, 2015
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- Optimized Bisection::overlap. · b536038a
```
Added timers to ExchangeOperator.C


git-svn-id: http://qboxcode.org/svn/qb/trunk@1644 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 12, 2015
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06 Feb, 2015 1 commit

add efield test case · bb1a581e


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1642 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 06, 2015

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05 Feb, 2015 2 commits

efield1 tag · d7a2f012


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1641 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 05, 2015

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added efield test case · efd39aae


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1640 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Feb 05, 2015

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16 Jan, 2015 1 commit
- Fixed bug in use of mdionic_stepper pointer when atoms_dyn==LOCKED · d72fe507
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1632 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 16, 2015
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07 Jan, 2015 3 commits
- fixed test of MWLF_REF_NITER debug string · ad845e9d
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1631 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 07, 2015
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- add override MLWF_REF_NITER through debug var · 1ca7316b
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1630 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 07, 2015
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- python xyz script with 6 digit precision for positions · d4776225
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1629 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 07, 2015
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04 Jan, 2015 2 commits
- rename release to efield after trunk merge · 04139b54
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1628 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 04, 2015
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- fixed printout of electric enthalpy · d582ecab
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git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1627 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 04, 2015
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03 Jan, 2015 1 commit
- fold polarization vectors in WS cell · a77f12bb
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1626 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 03, 2015
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02 Jan, 2015 4 commits

removed unused variable · 066ee26c

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1625 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 02, 2015

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add space in print of polarization · c2df4388
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1624 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Jan 02, 2015
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merge trunk into efield branch · 890c12ab


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1623 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 02, 2015

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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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01 Jan, 2015 2 commits

1.56.2-efield1 · decfcf37


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1620 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 01, 2015

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tag 1.56.2-efield1 · aa7762bc

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1619 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Jan 01, 2015

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31 Dec, 2014 4 commits

Implemented options OFF, BERRY, MLWF, MLWF_REF, MLWF_REF_Q. · 94032287

Implemented smooth sawtooth potential for MLWF_REF, MLWF_REF_Q options.


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1618 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 31, 2014

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Redefine econst in terms of enthalpy. · b40c251a

Simplify printing of energy using EnergyFunctional print function.


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1617 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 31, 2014

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Redefined enthalpy to include electric enthalpy and p*V · 6e2b9157
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1616 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 31, 2014
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Added det_from_lu and signature functions. · fe0261ef
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1615 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 31, 2014
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23 Dec, 2014 4 commits

renamed Polarization variable · e6532c38

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1614 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 23, 2014

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Modified polarization options. Added OFF and MLWF_REF_Q · 86af121e
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1613 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 23, 2014
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Compute polarization using ElectricEnthalpy whenever polarization is · 6d606120

not OFF. This can be used to compute the polarization in zero field.


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1612 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 23, 2014

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implemented signature of permutation · 1191e431
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1611 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 23, 2014
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19 Dec, 2014 1 commit
- Change variable name to polarization · 0eb6ee46
```
git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1610 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 19, 2014
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