-splitting rotate_wfc_* and adding rotate_Hpsi_* into a DENSE diagonalization dir
-removing cg_param, david_param, ... in favour of util_param
-implementation of ParO
-update of PW, UtilXlib, FFTXlib and install needed for compatibility
The general Davidson routine cegterg used internally wavefunction-like arrays
that have three indices: plane waves, polarization, bands. This has no real
motivation (historical maybe?) and differs from the rest of QE where
wavefunctions with two indices (plane waves+polarization, bands) are used.
In my opinion, the "gap" between the two sets of plane waves/polarizations
should also be removed (that is: the 2*npw plane waves/polarizations should
be consecutive, not with a "gap" in the middle as it is now) but this is a
much more serious change, affecting many different parts of the code.
now QE do not "use" modules of LAXlib any longer, but it just include interface blocks.
In principle they can now be compiled independently.
All this beside possible errors.
Further clean-ups are now possible, within LAXlib and in QE source codes
threaded_memXXX is contains a parallel do region
threaded_barrier_memXXX contains do region without parallel
threaded_nowait_memXXX contains do region without parallel and a nowait at the end do
Duplicate module mp_bands.f90 moved from KS_Solvers/XX to UtilXlib/mp_bands_util.f90
Makefiles and makedepend.sh updated
that should take care of the duplicate symbols
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13712 c92efa57-630b-4861-b058-cf58834340f0
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
Two are currently used by QE, the third one implements the Davidson
diagonalization within the Reverse Communication Interface paradigm,
courtesy of Micael Oliveira.
KS_Solvers routines depend only on lower level libraries, notably UtilXlib,
LAXlib, (SCA)LAPACK, and BLAS.
reorganization can be improved. For instance some duplicated routines like
cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
to include KS_Solvers directories in the link step of many codes.
Minimal changes to calling sequence have been made, essentially just adding
h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
specific calling sequence ihardcode inside the routines that agree with PWSCF one).
This could be avoided adopting the RCI paradigm.
Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing
even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested),
12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the
original version)
I assume the modified calling procedure is working and the problem lies somewhere else.
Randomly tested some examples in pw, ph, pwcond and it seams to work.
Please report any problem.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
Stefano de Gironcoli