by alat, into global variable at(3,3). Local auxiliary vectors a1, a2, a3 are
introduced when convenient in order to reduce the number of changes. Beware
unexpected side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7457 c92efa57-630b-4861-b058-cf58834340f0
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing G vectors and their mapping onto FFT grids (both
dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
is performed in Modules/stick_set.f90, routine pstickset, which
also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
b) the fix I introduced some time ago to avoid keeping a large and non
distributed array mill_g wasn't very smart and likely electric fields in
CP were no longer working in CP
c) Misc. cleanup in view of some more CP-PW merge in G-vectors
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7379 c92efa57-630b-4861-b058-cf58834340f0
nnr/nnrx (CP) => nrxx ; nnrs/nnrsx (CP) => nrxxs
(the other way round would have been preferrable but it was too much work)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7143 c92efa57-630b-4861-b058-cf58834340f0
interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90.
This will be used soon everywhere in place of calls to cft3, cft3s
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
in order to avoid problem.
It would be better to merge the two similar modules,
and move them into Modules directory.
- Added the possibility to save wave functions as separate
files (one per task) like in PW.
This is required by very large simulations were the
wave functions collect process could take sever minutes.
- Since CP now uses "diropen" and "davcio", CP depends
from PW, in other words compilation of CP implies
compilation of PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6819 c92efa57-630b-4861-b058-cf58834340f0
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
for US PP, are completely ignored (box grid is not initialized) for NC PP.
This prevents nasty errors in US PP calculations if nr*b are forgotten
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4045 c92efa57-630b-4861-b058-cf58834340f0
Ultrasoft PPs, merged into a single index. The logic of the index
should be the same as for the other USPP_related variables. Tested
for UPF format, should work for old van and rrkjus formats as well,
but I haven't tested it (tests very welcome).
Why? with default static dimensions, qfunc took 40Mb. Some compilers
(e.g. g95) store a copy of statically dimensioned arrays in objects
and executables, so 'make all' produced *.x for 1Gb or so ...
Apart from this, wasting nonscalable memory should be avoided anyway
in massively parallel machines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3506 c92efa57-630b-4861-b058-cf58834340f0
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
PW run (at gamma).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
- BGL porting of CP almost complete. New command
line argument "-ntask_groups" to specify the
number of task group used in parallelization.
to generate an executable with BGL extensions,
in the file make.sys the macro __BGL should
be specified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3069 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni