- compiler complains for espression like: logical_var == .FALSE.
this is not standard f90, use: .NOT. logical_var
instead
- subroutine "flush" is not a standard intrinsic f90 sub.
use our "flush_unit" wrapper
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2129 c92efa57-630b-4861-b058-cf58834340f0
The restart sub was always writing and reading a chain
of the maximum lenght, regardless the real lenght of
the chain.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2124 c92efa57-630b-4861-b058-cf58834340f0
Here are former logs from CPV.
1.7 ballabio 2005-8-17
moved & in continued line to 6th position, ifort9 wants it [Gerardo]
1.6 kkudin 2005-07-29
Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains,
added a way to turn off the common thermostat on top of the massive Nose
Kostya
1.5 kkudin 2005-07-29
For more than 1 Nose (chain) thermostat per system added a common thermostat
on top of all the other ones
Kostya
1.4 sbraccia 2005-07-18
Greneral cleanup. NEB works again also with the CP code.
C.S
1.3 kkudin 2005-07-05
by Kostya
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
1.2 ballabio 2005-05-18
more end subroutine --> end subroutine name [Gerardo]
1.1 sbraccia 2005-05-16
ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2114 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
orthoatmwfc (the routine that set LDA+U projectors)
should always be called in wfcinit even if startingwfc=='file'
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2106 c92efa57-630b-4861-b058-cf58834340f0
support in pw.
in call ro routines ccgdiagg cegterg cinitcgg
added ik (integer) k-point considerd
h_epsi_her calculates V_el|Psi>
c_phase_field.f90 calculates berry phase
during a scf calculation
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2098 c92efa57-630b-4861-b058-cf58834340f0
currently :
- ONLY for all-electron calculations
- ONLY for non-relativistic case
- determination of the exchange potential in the tail region tends
to be ill defined ... rmax not too large are tipically needed
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
giannozz