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
- 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
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
- 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
giannozz