Commit Graph

11 Commits

Author SHA1 Message Date
giannozz 022b4ecc24 More cft3/cft3s => fwfft/invfft conversion
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7026 c92efa57-630b-4861-b058-cf58834340f0
2010-08-28 13:48:36 +00:00
dalcorso 0a81ea40cd A major reorganization of the phonon recover logic.
Main advantages:
1) Some initialization parts are not calculated.
2) It should be possible to recover after reaching self-consistency
   without doing additional iterations.
It will require some tuning. So please report any anomalous behaviour.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6155 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 17:04:25 +00:00
dalcorso 8c60496e75 Started recover cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6153 c92efa57-630b-4861-b058-cf58834340f0
2009-11-16 14:35:38 +00:00
dalcorso d0c3687099 Further use of nspin_mag in array dimensions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6081 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 13:22:05 +00:00
dalcorso 39cb43eac6 Save memory in the nonmagnetic spin-orbit case. Some variables are
allocated nspin_mag.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6079 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 11:11:36 +00:00
giannozz afec752184 End of this set of not-so-fundamental changes. Summary:
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 09:19:02 +00:00
dalcorso be2416f7f5 Bug fix (only in cvs version): the phonon recover was not working in the
noncollinear/spin-orbit case when the number of representations was
larger than 3.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5551 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 08:14:00 +00:00
dalcorso 663a566f02 Added phonon recover in the PAW case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5416 c92efa57-630b-4861-b058-cf58834340f0
2009-02-14 11:20:00 +00:00
dalcorso 07d2f0d835 Phonon cleanup. The reading of the recover file is done by a single routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5389 c92efa57-630b-4861-b058-cf58834340f0
2009-02-08 17:27:46 +00:00
dalcorso 40f6583823 Bug fix: the new recover + zue was not working in the parallel case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5199 c92efa57-630b-4861-b058-cf58834340f0
2008-09-16 14:40:58 +00:00
dalcorso d3b31c3cc3 A tentative to improve the phonon recover.
Introduced four new input variables:

start_q, last_q  Makes the phonon calculation for a subset of the q points.
                 From start_q to last_q.

start_irr, last_irr Makes the phonon calculation for a subset of the
                 irreducible representations.

Removed the input variable maxirr.

Starting k points now written in the punch file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5066 c92efa57-630b-4861-b058-cf58834340f0
2008-07-23 08:46:48 +00:00