1. FLUSH is an intrisic function
2. to continuate a string, you must end the firt line AND start the second with an '&'
3. missing comma in format string
- to avoid unneeded dependencies: currently each and every code that initializes mpi depends upon LAXlib,
including those that never diagonalize a matrix (e.g., ld1.x). This is completely ridiculous.
- to be free to choose the parallelization of linear algebra after data is read and metabolized.
It used to be done like that some time ago, by the way.
IMPORTANT NOTICE: all codes that use parallelization of linear algebra MUST explicitly call mp_start_diag.
Currently this is done by: cp.x, pw.x, neb.x, ph.x, projwfc.x. All other codes cannot currently use linear
algebra parallelization (linear algebra will run on 1 processor).
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)
Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
in ld1_writeout a ios variable was passed to
errore as IERR flag without initialization. When the program is
compiled with PGI this usually causes an unwanted stop.
Added write out of upf files with pp_pseudo schema:
ld1 can now write with the pp_pseudo schema if the use_xsd logical
variable is given in the inputp namelist with value .true.
writing routines have been somewhat reorganized, the write_upf_module
provides now the interface for both writing routines, actual code is
instead in two specific modules. The pseudo_config type and the
nullify_pseudo config subroutine have been moved in pseudo_types.f90
write_upf_v2.f90 modified to use FoX libraries instead of iotk
cleanup and documentation added.
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
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
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
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
"dft_name", used in just one place (apparently for no good reason), replaced
by two simpler versions, analogous to "get_dft_name"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12363 c92efa57-630b-4861-b058-cf58834340f0
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more.
Packages using QE routines should just remove links to flib/flib.a.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
ld1.f90 : running the pseudopotential test when also including GIPAW reconstruction data is not advisable, as the test configuration may not make sense and produce random and unrelated error message. The possible workaround is to test the pseudopotential first and only include the gipaw data later. A real solution would be to not recycle the test configuration to do other stuff.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11296 c92efa57-630b-4861-b058-cf58834340f0
Functions exc_t, vxc_t moved out of module funct to the only package where
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
Paolo Giannozzi