Mariginal improvement of the broyden optimisation algorithm. The reference
output of example17 not yet regenerated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3033 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
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
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 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
giannozz