- 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
- to avoid possible hang when print_clock('fftb') is called
added a dummy call to start_clock and stop_clock to all proc.
in parallel case.
- default nomore for system relaxation increased in NEB calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3097 c92efa57-630b-4861-b058-cf58834340f0
the bug was introduced with the reorganization of the fft.
- NEB working with CP/FPMD (new calculation fpmd-neb added to check
all the scf engines)
- Clean-ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2993 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
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
not specified in the input, like in PW
- FPMD/CP directory for restart file now could be specified with
the input parameter "scradir" in the control namelist
- FPMD: NEB is working again!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2051 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
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
- simplified ionic positions management in FPMD ( many staff moved to
Modules/ions_base.f90
- sort_gvec.f90 ( a part of ggen common to FPMD and CP )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@794 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni