Commits · 0e1b90b8e3f4074c77bbf1f79df8554026f04a37 · qbox / qbox-public

25 Apr, 2012 10 commits

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

added OpenMP pragmas · 3a279bfd

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1170 cba15fb0-1239-40c8-b417-11db7ca47a34

3a279bfd

added OpenMP pragmas · e2727b2c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1169 cba15fb0-1239-40c8-b417-11db7ca47a34

e2727b2c

added omp pragmas · 31a8c06c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1168 cba15fb0-1239-40c8-b417-11db7ca47a34

31a8c06c

use omp_max_threads · f0fab168

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1167 cba15fb0-1239-40c8-b417-11db7ca47a34

f0fab168

24 Apr, 2012 2 commits

use MASSV function vsincos on BG/P · ecff591e

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1166 cba15fb0-1239-40c8-b417-11db7ca47a34

ecff591e

print omp_num_threads · 74c9346a

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1165 cba15fb0-1239-40c8-b417-11db7ca47a34

74c9346a

19 Apr, 2012 2 commits

removed OpenMP pragmas after problems on BG/P · 76cad016
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1161 cba15fb0-1239-40c8-b417-11db7ca47a34
```
76cad016

removed assertion of sizeof(long int)==8. Failed on BG/P. · 1625652f

Francois Gygi authored 13 years ago

replaced with test of sizeof(long int)>=4


git-svn-id: http://qboxcode.org/svn/qb/trunk@1158 cba15fb0-1239-40c8-b417-11db7ca47a34

1625652f

18 Apr, 2012 3 commits

added string header for PGI compiler · 88111cc6

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1152 cba15fb0-1239-40c8-b417-11db7ca47a34

88111cc6

added OpenMP pragmas · 006ec0bf

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1149 cba15fb0-1239-40c8-b417-11db7ca47a34

006ec0bf

typo in comment · e73d5e61

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1148 cba15fb0-1239-40c8-b417-11db7ca47a34

e73d5e61

10 Apr, 2012 1 commit

fixed error checking · 908a4fe0

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1141 cba15fb0-1239-40c8-b417-11db7ca47a34

908a4fe0

09 Apr, 2012 4 commits

fixed init in deallocate, cleaned up syntax · 6461979a
Francois Gygi authored 13 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1140 cba15fb0-1239-40c8-b417-11db7ca47a34
```
6461979a
removed initialization of random number generator to allow for proper · 9a917bbb
Francois Gygi authored 13 years ago
```
randomization when nspin==2


git-svn-id: http://qboxcode.org/svn/qb/trunk@1139 cba15fb0-1239-40c8-b417-11db7ca47a34
```
9a917bbb

fixed printed value · de4827ac

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1138 cba15fb0-1239-40c8-b417-11db7ca47a34

de4827ac

fixed setprecision for kpoint · 229a623a

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1137 cba15fb0-1239-40c8-b417-11db7ca47a34

229a623a

08 Apr, 2012 18 commits

merged hfb branch · 7b4cd6cc

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1136 cba15fb0-1239-40c8-b417-11db7ca47a34

7b4cd6cc

added btHF and blHF variables · 6580b75a

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1135 cba15fb0-1239-40c8-b417-11db7ca47a34

6580b75a

merged hfb branch · f4ea59a6

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1134 cba15fb0-1239-40c8-b417-11db7ca47a34

f4ea59a6

removed Id · daa5ca21

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1133 cba15fb0-1239-40c8-b417-11db7ca47a34

daa5ca21

removed unneeded valarray header · c8dc1fc3

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1132 cba15fb0-1239-40c8-b417-11db7ca47a34

c8dc1fc3

enabled spin · 6df69f3c

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1131 cba15fb0-1239-40c8-b417-11db7ca47a34

6df69f3c

merged hfb branch, spin enabled · 0aca30ad

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1130 cba15fb0-1239-40c8-b417-11db7ca47a34

0aca30ad

removed Id · 823b09e6

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1129 cba15fb0-1239-40c8-b417-11db7ca47a34

823b09e6

added cstdlib header for atof · ebbf0cd9

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1128 cba15fb0-1239-40c8-b417-11db7ca47a34

ebbf0cd9

added complex header · ad48bd5e

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1127 cba15fb0-1239-40c8-b417-11db7ca47a34

ad48bd5e

added string include · 921282f0

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1126 cba15fb0-1239-40c8-b417-11db7ca47a34

921282f0

Use iosfwd include. · 42e26217

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1125 cba15fb0-1239-40c8-b417-11db7ca47a34

42e26217

Added transformation to restore original column order of a and u. · 4aa0e196

Francois Gygi authored 13 years ago

This is needed to get consistent occupation numbers.
Print info only if DEBUG defined.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1124 cba15fb0-1239-40c8-b417-11db7ca47a34

4aa0e196

added cstdlib include for atof · d16c7bff

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1123 cba15fb0-1239-40c8-b417-11db7ca47a34

d16c7bff

merged hfb branch, enabled spin · b85148fa

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1122 cba15fb0-1239-40c8-b417-11db7ca47a34

b85148fa

removed Id · 588a360b

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1121 cba15fb0-1239-40c8-b417-11db7ca47a34

588a360b

merged hfb branch, enabled spin · 696ac7eb

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1120 cba15fb0-1239-40c8-b417-11db7ca47a34

696ac7eb

removed unneeded string include · 2347fcf9

Francois Gygi authored 13 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1119 cba15fb0-1239-40c8-b417-11db7ca47a34

2347fcf9