Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
cleaning + removing of redundant files ( now in Modules )
now FPMD rely entirely on Module/fft_scalar and Module/fft_base
CPV:
fft drivers, in the parallel case, now rely entirely on fft_scalar
CPV depends on FFTW only through fft_scalar which in turn calls
the wrappers contained in clib/fft_sticks, in other words CPV and
FPMD are now completely isolated from FFTW primitives.
PW:
clocks.f90 moved to Modules
scnds.f90 moved to flib
When __AIX is defined PW now uses Module/fft_scalar drivers too.
For testing and debugging, usage of fft_scalar or
cft_sp drivers can be selected, for the time being, defining or undefining the
__FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.
fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
is still there for testing and debugging
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
I've added a new module, fft_types, containing
a structure for the fft data layout description, this is
common to all cades and independent to a particular grid.
This data structure will be used in few general high level fft drivers.
Another module, fft_base, contains the scatter algorithms,
and low level fft auxiliary functions.
Test with the new data structure are being done with CP and FPMD.
Yet another module, fft_scalar (not yet in the repository),
will contain the scalar wrapper to the machine specific ffts
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@149 c92efa57-630b-4861-b058-cf58834340f0
- Startup subroutines of all codes now calls
mp_start and mp_env mp module subroutines instead of
mpi_... directly. This is a first step in the direction
of hiding the communications within a few basic modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@120 c92efa57-630b-4861-b058-cf58834340f0
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
write(6,'('' so un corno '')') => write(6,'(" so un corno ")')
underscore characters must be prodected in manual.tex file if they should
not be interpreted
__FFTW => \_\_FFTW and similia
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@100 c92efa57-630b-4861-b058-cf58834340f0
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .." added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .
everything seem to compile fine,
at least on IBM
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
cavazzon