Commits · b238fb7877015e89812c50f94ac2ddb612859c16 · qbox / qbox-public

22 Jun, 2012 1 commit

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 12 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 12 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 12 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 12 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 12 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 12 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 12 years ago

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

bd5a57c3

Adaptive preconditioner · 0a0b7908

Francois Gygi authored 12 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

09 May, 2012 6 commits

use Matrix polar function in align and lowdin · ecb29f68
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1187 cba15fb0-1239-40c8-b417-11db7ca47a34
```
ecb29f68
cleanup use of Matrix::polar in ortho_align · e088e3d2
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1186 cba15fb0-1239-40c8-b417-11db7ca47a34
```
e088e3d2

updated polar decomposition · 796e919d

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1185 cba15fb0-1239-40c8-b417-11db7ca47a34

796e919d

use Matrix::polar function · c5291eec

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1184 cba15fb0-1239-40c8-b417-11db7ca47a34

c5291eec

polar decomposition · 24d7f6ae

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1183 cba15fb0-1239-40c8-b417-11db7ca47a34

24d7f6ae

use Bjork-Bowie iteration in ortho_align · e1f694ff
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1182 cba15fb0-1239-40c8-b417-11db7ca47a34
```
e1f694ff

25 Apr, 2012 8 commits

removed test output · 7999797e

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1178 cba15fb0-1239-40c8-b417-11db7ca47a34

7999797e

added si4mlwf · f632e1f0

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1177 cba15fb0-1239-40c8-b417-11db7ca47a34

f632e1f0

add si4gs si4cg · 0e1b90b8

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1176 cba15fb0-1239-40c8-b417-11db7ca47a34

0e1b90b8

add si4gs, si4cg · 404f1c9c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1175 cba15fb0-1239-40c8-b417-11db7ca47a34

404f1c9c

fixed alloc of mlwft and charge mixing arrays, · 58925aaf

Francois Gygi authored 13 years ago

reintroduced enthalpy (missing after merge from hfb)


git-svn-id: http://qboxcode.org/svn/qb/trunk@1174 cba15fb0-1239-40c8-b417-11db7ca47a34

58925aaf

fixed processing of current_size · d9460541

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1173 cba15fb0-1239-40c8-b417-11db7ca47a34

d9460541

added OpenMP pragmas · b727b5f6

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1172 cba15fb0-1239-40c8-b417-11db7ca47a34

b727b5f6

white space · 94c7cc4d

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1171 cba15fb0-1239-40c8-b417-11db7ca47a34

94c7cc4d