Commits · 7394e3857fe411cb6854e236414d39ea2941576f · qbox / qbox-public

29 Jun, 2012 7 commits

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1250 cba15fb0-1239-40c8-b417-11db7ca47a34

7394e385

reorder definition of Cmds and Vars · b082ab78

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1249 cba15fb0-1239-40c8-b417-11db7ca47a34

b082ab78

fixed typo in help string · b0fa981a

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1248 cba15fb0-1239-40c8-b417-11db7ca47a34

b0fa981a

removed obsolete ListConstraintsCmd.h · bad7d293
Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1247 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bad7d293
removed COPYING and README (are already in the distrib dir) · 36efe1cb
Francois Gygi authored 12 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1243 cba15fb0-1239-40c8-b417-11db7ca47a34
```
36efe1cb

GPL license 3 · 70642467

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1238 cba15fb0-1239-40c8-b417-11db7ca47a34

70642467

add README · 4cfbc153

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1237 cba15fb0-1239-40c8-b417-11db7ca47a34

4cfbc153

22 Jun, 2012 8 commits

restore links · 76432396

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1233 cba15fb0-1239-40c8-b417-11db7ca47a34

76432396

remove files to replace with links · e4da4218

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1232 cba15fb0-1239-40c8-b417-11db7ca47a34

e4da4218

BO MD example · 610ae1ef

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1231 cba15fb0-1239-40c8-b417-11db7ca47a34

610ae1ef

CP MD example · 171ff43b

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1230 cba15fb0-1239-40c8-b417-11db7ca47a34

171ff43b

undo incorrect modif · 044dd374

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1229 cba15fb0-1239-40c8-b417-11db7ca47a34

044dd374

CP MD example · d3c6d405

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1228 cba15fb0-1239-40c8-b417-11db7ca47a34

d3c6d405

BO MD example · 805b7b9b

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1227 cba15fb0-1239-40c8-b417-11db7ca47a34

805b7b9b

BO MD example · b238fb78

Francois Gygi authored 12 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1226 cba15fb0-1239-40c8-b417-11db7ca47a34

b238fb78

17 Jun, 2012 1 commit
- added override of bisection tol value · 772eb685
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1225 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  772eb685
11 Jun, 2012 1 commit
- fixed permutation of occupation numbers · 723bc845
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1221 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  723bc845
09 Jun, 2012 1 commit
- update_occ in set_nspin, set_deltaspin · 82c1c00c
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1217 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  82c1c00c
08 Jun, 2012 5 commits

updated wrk version · 160f3b93

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1216 cba15fb0-1239-40c8-b417-11db7ca47a34

160f3b93

Fixed charge mixing when charge_mix_ndim=0. · f00bddc0

Francois Gygi authored 13 years ago

Improved printed output.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1215 cba15fb0-1239-40c8-b417-11db7ca47a34

f00bddc0

skip diagonalization if nst==0 · 47b3418a

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1214 cba15fb0-1239-40c8-b417-11db7ca47a34

47b3418a

fix initialization of ehart_m · bd5a57c3

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1213 cba15fb0-1239-40c8-b417-11db7ca47a34

bd5a57c3

Adaptive preconditioner · 0a0b7908

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1212 cba15fb0-1239-40c8-b417-11db7ca47a34

0a0b7908

07 Jun, 2012 1 commit
- tolerance for non-self consistent iterations · d3ea27f4
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1211 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  d3ea27f4
04 Jun, 2012 3 commits

cleanup style · 2649ca2c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1210 cba15fb0-1239-40c8-b417-11db7ca47a34

2649ca2c

print size for each state · b66ad85b

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1209 cba15fb0-1239-40c8-b417-11db7ca47a34

b66ad85b

cleanup white space · 1e46536d

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1208 cba15fb0-1239-40c8-b417-11db7ca47a34

1e46536d

27 May, 2012 2 commits

wrk update · 77c3807c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1202 cba15fb0-1239-40c8-b417-11db7ca47a34

77c3807c

make depend · a34d7aed

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1201 cba15fb0-1239-40c8-b417-11db7ca47a34

a34d7aed

26 May, 2012 6 commits

add print of bisection time · dadecc9e

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1200 cba15fb0-1239-40c8-b417-11db7ca47a34

dadecc9e

reset jade tolerance to 1.e-6 · edfc8b32

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1199 cba15fb0-1239-40c8-b417-11db7ca47a34

edfc8b32

redesign of the Bisection class. Load balancing permutations for · 1407f05c

Francois Gygi authored 13 years ago

acceleration of exchange calcs moved to ExchangeOperator.
ExchangeOperator does not modify wf argument when computing dwf.

git-svn-id: http://qboxcode.org/svn/qb/trunk@1198 cba15fb0-1239-40c8-b417-11db7ca47a34

1407f05c

fixed error in permutations: send and receive even if DimX==0, etc. (gamma pt calcs) · e962ec1a
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1197 cba15fb0-1239-40c8-b417-11db7ca47a34
```
e962ec1a
added vector header to remove dependency on other headers · 0237713d
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1196 cba15fb0-1239-40c8-b417-11db7ca47a34
```
0237713d
fixed operator= to include copy of occ_ and eig_ · bf93f5c4
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1195 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bf93f5c4

24 May, 2012 1 commit
- rewrite pivot calculation, added debug statements · b5106ffb
  Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1194 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  b5106ffb
19 May, 2012 3 commits

additional cell info · f8e3deea

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1193 cba15fb0-1239-40c8-b417-11db7ca47a34

f8e3deea

blank space · 86844fd2

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1192 cba15fb0-1239-40c8-b417-11db7ca47a34

86844fd2

output cell info · 4ed6aa36

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1191 cba15fb0-1239-40c8-b417-11db7ca47a34

4ed6aa36

10 May, 2012 1 commit

fixed matrix sizes in polar decomp · a63464bb

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1188 cba15fb0-1239-40c8-b417-11db7ca47a34

a63464bb