Commit Graph

4 Commits

Author SHA1 Message Date
giannozz d4da64ec0c More cleanup from Axel:
- workaround for gfortran (it is sort of working)
- single precision constants promoted to double precision
- dfloat-> DBLE
- DIMAG ->AIMAG
- DCMPLX->CMPLX
Note that ALL calls to dfloat, dimag, dcmplx have been added recently,
since I removed all of them no more than a few months ago


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3586 c92efa57-630b-4861-b058-cf58834340f0
2006-12-02 17:58:50 +00:00
giannozz 914e901c3d Wavefunctions in pwscf are stored also for the noncollinear case
as the usual two-index array evc(2*npwx,nbnd), no longer as a
different three-index array evc_nc(npwx,2,nbnd).

I am not really sure that this way is better than the previous
one: sometimes it is more convenient, sometimes it is less, but
I think that having the same array makes easier the transition
to a code that keeps everything in memory. Apologies to anybody
preferring three indices: anyway the physical memory layout
hasn't changed, so the transition from three-index to two-index
arrays shouldn't be a major problem


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3572 c92efa57-630b-4861-b058-cf58834340f0
2006-11-27 12:47:25 +00:00
dalcorso 001aa68a99 Mixing of scalar relativistic and fully relativistic pseudopotentials in
PP routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2679 c92efa57-630b-4861-b058-cf58834340f0
2006-01-03 15:08:13 +00:00
dalcorso 33c97ffce1 Bands.x calculates the expectation value of the spin operator on each
spinor wave-function.
(A. Smogunov and ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2427 c92efa57-630b-4861-b058-cf58834340f0
2005-11-07 11:07:36 +00:00