vofrho overwrites rhor, what was written in the restart was the
potential and not the charge density.
- clean-up in input_parameters and INPUT_CP doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2248 c92efa57-630b-4861-b058-cf58834340f0
- minor fixes to PW/pw_restart
- Added the possibility to restart using CP from a PW run (at gamma),
working but still sperimental.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2131 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
Convert electron_dynamics='cg' to tcg=.true. in CP code
In principle, input variable 'tcg' should be removed at some point
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2026 c92efa57-630b-4861-b058-cf58834340f0
This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion
can have a separate NH chain attached to it)
Some fixes are still needed in different places:
-the information on the number of NH chains [nhpdim] needs to be
saved and read from the restart file (not done now)
-the NH velocities also need to be all saved [nhpdim*nhpcl]
-an input option needs to be added to zero out the NH velocities during
a restart in order to permit "on the fly" thermostat changes
-deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in
cpr.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1998 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
- flags for core cor. (nlcc, nlcc_any) used in FPMD too
- fixed a bug in read_pseudo.f90 ( related to nlcc )
- other merging anc clean-ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1971 c92efa57-630b-4861-b058-cf58834340f0
be able to print atoms in the input order with atomic labels (and not
sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for
now it is not activated in order to double check possible compatibility
issues with other codes. When activated, the file *.pos will have positions
in angstroms readable by any XYZ reader.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1967 c92efa57-630b-4861-b058-cf58834340f0
both pwscf and cp. Both the constraints can be set in the input, with the option of specifying the target.
The electronic step of the cp dynamics has been moved from cpr.f90 to the new subroutine move_electrons.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1837 c92efa57-630b-4861-b058-cf58834340f0
by both CP and FPMD
- Now FPMD and CP use the same random wave functions initialization,
which is also independent from the number of processors,
very useful for debugging.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1836 c92efa57-630b-4861-b058-cf58834340f0
- Standard output hopfully made more clear and common between CP/FPMD
- common CP/FPMD initialization
- fix for nat checking in cploop
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1775 c92efa57-630b-4861-b058-cf58834340f0
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
- Few more functionals has been added to file more_functionals.f90
since in PW BLYP/LSDA were not implemented .
In the same file, temporary, are stored old CP90 subroutines
for testing purpose ( in CP functionals were vectorized!! ).
The small program PP/xctest.f90 can be used to make a comparative
test between new and old routines, in case someone suspect a problem
there.
- buon anno!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1533 c92efa57-630b-4861-b058-cf58834340f0
cavazzon