bd437a16d3
- Nose' chain from K.Kudin added to CVS
...
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
2005-03-15 14:35:47 +00:00
ba5d5e7915
- FPMD/CP check and warning andded when cell parameters are specified
...
multiple times in input file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1706 c92efa57-630b-4861-b058-cf58834340f0
2005-03-14 14:11:19 +00:00
878a9ebece
- more cpv/fpmd merging
...
- FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the
input
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
2005-03-02 10:03:55 +00:00
56322ee7d7
- added ensemble dft
...
- added ensemble dft / conjugate gradient / electric field
from Paolo Umari / Marzari code
- NOT YET TESTED!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1524 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 15:48:19 +00:00
804ac1fdcf
- CP/FPMD merging and clean-up
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1486 c92efa57-630b-4861-b058-cf58834340f0
2004-11-28 22:11:41 +00:00
1b6d4786c3
- more CP/FPMD merging
...
- CP/FPMD specific modules moved back from Modules to CPV
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1482 c92efa57-630b-4861-b058-cf58834340f0
2004-11-26 10:12:26 +00:00
cavazzon