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
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
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
- 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
- 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
- input pressure in GPa ( both code )
- Output stress in GPa ( both code )
- Output layout made more similar:
energies, positions, forces, cell
displayed in the same way
- Zero velocities after a restart implemented in CP
- Nose and damped dynamics for cell implemented
in FPMD like in CP
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1260 c92efa57-630b-4861-b058-cf58834340f0
- initialization (both code uses the same ggen)
- now FPMD initializes the small-boxes too (required for untrasoft pseudo)
- print out
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1186 c92efa57-630b-4861-b058-cf58834340f0
Note that nhx => nhm for consistency with other names
(those ending in x are static dimensioning)
Parameter ipp no longer needed: PP name convention as in PWscf (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@932 c92efa57-630b-4861-b058-cf58834340f0
cavazzon