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)
__ELPA_2015 for old interface,__ELPA_2016 for new interface.
__ELPA_2017 is a mix of the two and was removed. Configure updated accordingly.
First attempt to commit into branch "develop"
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
files Modules/parallel_include.f90, LAXlib/la_param.f90, FFTXlib/fft_param.f90
The latter two are now modules and are included as modules, no longer as files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13183 c92efa57-630b-4861-b058-cf58834340f0
(__ELPA_2015) and 2016.05.003 (__ELPA_2016). Link must be done manually (for
now). Validated using PW AUSURF112 (GAMMA), PW AUSURF112 (K) ans PW GRIR443.
CP tests to be done. Internal self-compiled ELPA very old still present but it
will be deprecated soon.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12942 c92efa57-630b-4861-b058-cf58834340f0
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
- Linear Algebra Library self testing program, now performs
a matrix diagonalization and print out diagonalization timing.
It can be useful to select the best low level library and/or the
best number of processors to be used for linear algebra.
More validation, auto-testing and performance assesment will follow
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12114 c92efa57-630b-4861-b058-cf58834340f0
Stefano De Gironcoli