Array int3 (used in US case) was incorrectly dimensioned as int3(...,3,...)
instead of int3(...,max_irr_dim,...).
This generated incorrect results in an US phonon calculation when irreducible
reresentations with dimension larger than 3 (currently max_irr_dim is 4)
were found.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1554 c92efa57-630b-4861-b058-cf58834340f0
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
is now within ph.x possible.
New input variables:
lnscf: if .true. the nscf and phonon run are done in one single run
ldisp: if .true. calculation of dyn. matrices for dispersion
nq1, nq2, nq3: q-point mesh
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1017 c92efa57-630b-4861-b058-cf58834340f0
in one step with pw.
A new calculation is possible called 'dispersion'
in the phonon card new input parameters are:
nq1, nq2, nq3 : number of q points in the direction
tr2_ph : threshold for the phonon calculation (see also INPUT_PH)
Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90
UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@944 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
(extensive changes to wfcinit, rotate_wfc, ccginitg).
Residual wrong dimension et(nbndx,nkstot) removed.
Common efield_0 in PW renamed extfield to avoid name
clash with common efield in PH (PGI compiler)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@148 c92efa57-630b-4861-b058-cf58834340f0
giannozz