coordinats in a relax calculation. I followed Tone's suggestion. The
delimiters for the final set of cordinates are just one of the possible
choiceis and can be easily changed in output_tau.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6036 c92efa57-630b-4861-b058-cf58834340f0
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 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
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
states. This bug (introduced at the end of May 2005) was responsible for
somehow wrong results in the case of calculations with many k-points.
Cleanup of diagonalization thresholds: wg_set variable removed and btype array
is now set in sum_band.
Added a logical input variable (diago_full_acc) to decide if the empty states
(defined as states with occupation < 1%) have to be converged at full accuracy
or not. Defaul is .FALSE. (I am not sure this is the best choice, comments
appreciated).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 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
- Changed format when writing a copy of the UPF file: for some reason
the free format adds an initial blank character, causing the program
to fail when reading (in fixed format) additional info for spin-orbit.
Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
to weird machines is kindly requested to verify if things work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
to be compatible with global filesystems exported via NFS (needed by N.Marzari's group).
NEB and SMD still require a global filesystem.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1611 c92efa57-630b-4861-b058-cf58834340f0
Added The Broyden acceleration scheme for path optimisations (not yet tested).
Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1603 c92efa57-630b-4861-b058-cf58834340f0
The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
1) cleanup of the output format (more informative)
2) some cleanup of internal routines
3) added a couple of input variables and changed the default value
of ds from 1.5 to 1.0.
BFGS optimization:
1) implemented a mixed BFGS + Murtag-Sargent update of the inverse
hessian which is generally faster than the pure BFGS
2) trust_radius_max increased to 0.8 bohr
3) some cleanup of internal routines
(C.S.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 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
"reset_vel" input variable was read but not used
parallelization on images was not properly working
clueanup in the way ATOMIC_POSITIONS card is read.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
are grouped into modules starting with "path_". The output has been slightly
restyled. In the pwscf code (only) has been implemented a version of the string
method (calculation='smd') in which the path is represented in Fourier components
and the optimization procedure is done on these components (still to be
optimized, but working).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 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
1) Modules/neb_base.f90: the neb error is computed as done in structural
optimizations (convergence when the largest component of the force vector is
less than a threshold). The rescaling of the elstic constants has been
modified so that they can not be smaller than a minimum value (set to 0.05).
2) PW/compute_scf.f90: a bug in the way startingpot and startingwfc were used
inside neb has been fixed (now scf should be faster).
3) PW/pwscf.f90: cleanup of module-dependencies.
4) pwdocs/INPUT_PW: documentation updated (a detailed explanation of how to
specify initial configurations has been added).
5) PW/neb_routines.f90: file no longer needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@943 c92efa57-630b-4861-b058-cf58834340f0
giannozz