Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/
Note that everything compiles (except EPW) but nothing has been tested yet!
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
must be called ONLY of set_mpi_comm_4_solvers has been previously called
or else there will be a crash at the end. Also, unrelated: executable
flag removed from many files (they are "644" instead of "755")
- mp_world and world_comm should be used only in MPI initialization,
not directly in codes - replaced by mp_images and intra_image_comm
(except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
(* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
into xml files, listed among input variables, but it is never used and no longer
useful. In case, it is easy and quick to reintroduce it, in a less confusing way
is commensurate with fractional translations (if present). Solved by
setting fft_fact=1, but a better solution would be to modify FFT grid
initialization so that this piece of information is not needed once
the FFT dimensions are known.
I. Timrov, B. Himmetoglu, N. Marzari, M. Cococcioni). The code was ported
from QE 5.0.2 to the latest version of QE, by I. Timrov with the help of
A. Floris and M. Cococcioni. Many thanks for the discussions with P. Giannozzi,
P. Delugas, A. Dal Corso, M. Calandra, L. Paulatto about various issues
during the porting. Sorry if I forgot to mention someone.
2) Some small modifications in the HP code in order to be consistent
with the porting of PHonon+U and changes in LR_Modules.
impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
Makefiles modified accordingly.
I am not at all happy about this "solution": unneeded dependencies should be
avoided, but this would need to change the way things are deallocated at the
end of a run (clean_pw does too many things at the same time)
after the proliferarion of modules and libraries, I have collected into a
single variable BASEMOD_FLAGS, defined in make.inc, the list of directories
for modules, to be included by all codes. IMPORTANT NOTICE: re-run "configure",
the new Makefiles work in conjunction with the new make.inc
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
basic operations: error handling, timing clocks, interfaces to basic mpi
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed.
MANY files are updated to comply with the move.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
Daniele Cesarini