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!
Module input_parameters should be used ONLY to read input variables.
Once variables are read, they must be copied into QE modules and
input_parameters should be no longer used. Morever, input_parameters
is initialized ONLY when input is read, NOT when the data file is read.
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
uneeded relinking; the mysterious "tldeps" machinery modified accordingly;
added explicit dependencies to GWW targets to prevent (once again) problems
with make -j (seems to work now). make.depend updated (once again).
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)
three types of calls are possibles : 'Rho', 'Wave', 'tgWave'
In order to enable an fft-type for a given grid the corresponding clock_labels must be set.
One gives a name to desc%rho_clock_lable for 'Rho' type fft and a name to
desc%wave_clock_lable for 'Wave' and 'tgWave' types. Whether tg is
possible depends of the already defined value of desc%have_task_groups variable (mispell to be corrected soon).
definining
dffts%rho_clock_label='ffts', dffts%wave_clock_label='fftw',
dfftp%rho_clock_label='fft', dfftt%rho_clock_label='fftc' and
dfftt%wave_clock_label='fftcw'
and changing
'Dense'->'Rho', 'Smooth'->'Rho', 'Custom'->'Rho', 'CustomWave'->'Wave'
the same clock names and the same overall behavior as with the old interface is obtained.
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
Variable "ltetra" moved to common "klist" together with all other variables
setting occupations. All make.depend updated. Should be harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13204 c92efa57-630b-4861-b058-cf58834340f0
Paolo Giannozzi