- hubbard_max (used in allocate_nlpot, not initialized by post-processing
codes) set to 0 in module ldaU
- istep (wasn't set in scf case) set to 0 in module control_flags
(why does istep run from 0 up instead of 1 ???)
- r_m set to 0 in module noncolin (make_pointlist expects a value)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3613 c92efa57-630b-4861-b058-cf58834340f0
field. Now the projectors for the hermitean el. field operator
which depend on the wavefunctions,
are calculated just once and store on disk for every diagonalization
It permits much faster execution in particular for cg minimization.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3607 c92efa57-630b-4861-b058-cf58834340f0
potentials and energy is ok, on the forces there is still
some small problems. Further clean ups required.
Contributed by
Patrick Sit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3605 c92efa57-630b-4861-b058-cf58834340f0
This has lead to unintended side effects with the last cleanup.
For the time being, pi34 = 3*pi/4 is removed from constants.f90;
pi34 = 3/(4*pi) is left in more_functionals.f90 as local variable;
pi34 = (3/(4*pi))^(1/3) is left in functionals.f90 and
lsda_functionals.f90 as local variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3604 c92efa57-630b-4861-b058-cf58834340f0
- correct an unquoted string (iosys) in PW/input.f90:483
(this was the cause of tonight compilation failere)
- correct a few incorrect format strings
- make more use of the constants module and thus
provide more consistent units. NOTE, this has some
numerical changes in the outputs, as in some places
rather low precision and inconsistent numbers were
used for unit conversion.
- convert all(?) single precision constants to double
using the attached little perl program.
exceptions: efermi.f90 (as it is supposed to be rewritten
anyways), plotbands.f90 (it uses single precision everywhere,
which may result in saving a significant amount of memory,
so i converted the two double precision constants to single).
Unused routine 'set_fft_grid' removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
the data is read into input_parameters and copied to module pres_ai_mod,
like for all the other input variables. This allows a better separation
between reading and initialization phases, removes many dependencies upon
upon pres_ai_mod. Module pres_ai_mod moved to CPV where it belongs.
Makefiles and dependency files updated. UNTESTED: it may or may not work..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3597 c92efa57-630b-4861-b058-cf58834340f0
- disable locales via use of LC_ALL=C in all shell scripts
(which will hopefully make sorted lists more consistent
between people running with different locales).
- remove redundant files from PW, NMR_new, VdW, VIB;
rename subroutines if their functionality is noI
unchanged from the original source it was taken from.
- corresponding updates to Makefiles and dependencies.
- whitespace cleanups (eleminate remaining tabs).
- a few more float->DBLE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
stopped after convergence of a scf loop and before the first iteration
of the next scf loop. The workaround is not smart (the scf cycle is
restarted from the beginning) but it seems to work. A better workaround
requires a complete restructuring of the restart procedure.
There is still a mysterious problem with US PP: restarting during the
electric field calculation produces wrong results for Z* and phonons.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3594 c92efa57-630b-4861-b058-cf58834340f0
energy and free-energy calculations): now it works for local file-systems also.
Variables names conflicting with fortran keywords (target) have been changed.
Clean-up of meta-dynamics code.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3592 c92efa57-630b-4861-b058-cf58834340f0
- replace variables that have the names of keywords:
IF (this should make the code non-compilable!),
INT, SCALE.
- CALL getenv -> CALL get_env (which is the only place to call
getenv(). BTW, newer fortran standards now recommend to use
CALL get_environment_variable, so it might be needed to have
only one platform dependend place)
- makefile cleanup in VIB (more consistent with subdirs, not yet
perfect).
- whitespace fix (avoid tabs!).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3591 c92efa57-630b-4861-b058-cf58834340f0
- 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
in analogy to evc.
Apparently swfcatom_nc was used but not allocated in noncollinear
calculations with LDA+U (not sure it was implemented, though)
There is still something I don't understand in wfcinit: the starting
wavefunctions needs to be set to 0 for n>npw at the end of the routine,
while it should be sufficient to clean them at the beginning. This might
be a sign that we are overwriting a zone that should not be overwritten.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3582 c92efa57-630b-4861-b058-cf58834340f0
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
Compilation for VIB fixed.
This is the N-th and last time I fix a problem introduced by somebody
else in VIB/: next time I will disable its testing and leave it rot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3567 c92efa57-630b-4861-b058-cf58834340f0
giannozz