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
Delta Vscf and dynamical matrices read from file = bad results:
the Delta Vscf saved to file are overwritten at each q-point.
Check added to disable this case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5529 c92efa57-630b-4861-b058-cf58834340f0
nrot is the number of sym.ops. of the Bravais lattice,
read from data file, only used in set_default_pw.
nsym is the number of sym.ops. of the crystal symmetry group,
read from data file, should never be changed.
nsymq is the number of sym.ops. of the small group of q,
it is calculated in set_defaults_pw for each q.
The matrices "s" of sym.ops are ordered as follows:
first the nsymq sym.ops. of the small group of q
(the ordering is done in subroutine copy_sym in set_defaults_pw),
followed by the remaining nsym-nsymq sym.ops. of the crystal group,
followed by the remaining nrot-nsym sym.ops. of the Bravais group
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5175 c92efa57-630b-4861-b058-cf58834340f0
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
This was the last type of phonon calculation requiring three-step
procedure: separate scf + non-scf + phonon calculations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5047 c92efa57-630b-4861-b058-cf58834340f0
for a bug, before I realized that there were two copies of "gamma_only",
I wasted two more hours to iuse a single value of "gamma_only" (the one
oin control_flags).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
is now possible to run the PH code for just one k point out of the
full dispersion grid (specified by nq1, nq2, nq3). This way there is
no need to run PW with 'phonon' first for a non-Gamma k point, and
perhaps, there are some other positive (or negative?) effects that I
am not aware of.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4191 c92efa57-630b-4861-b058-cf58834340f0
environment variable, or to './' (as before) if this is not set
- pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR,
to $HOME/espresso/pseudo/ otherwise
- documentation updated to reflect the new defaults
Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv'
was already present in pwscf but it was not working (pseudo_dir was
overwritten) so nothing susceptible to create new problems was added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0
This variable is .true. when xq is gamma and only the gamma point is used
for k point sampling.
The symmetrization used in phcg.x has been imported in ph.x in the case
lgamma_gamma=.true..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3288 c92efa57-630b-4861-b058-cf58834340f0
now work together with dispersion calculations. No need for N separate
calculations for each q. The example will come soon.
- misc el-phon cleanup, removal of old stuff
- misc cleanup
NOTA BENE: the phonon code badly needs a cleanup of the symmetry stuff!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2999 c92efa57-630b-4861-b058-cf58834340f0
So far it only works for non-metals and the output is specific for
molecules (it prints polarizability, not the dielectric constants).
Contributed by Viet Huy Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2980 c92efa57-630b-4861-b058-cf58834340f0
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
A file containing information on the q-point grid is written by ph.x
and read by q2r.x, thus making the process less clumsy
The phonon code does not restart automatically any longer unless instructed
to do so by setting input variable "recover"
Misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2039 c92efa57-630b-4861-b058-cf58834340f0
giannozz