lapack_mkl.f does not seem to be needed any longer starting from mkl v6 or so
Since earlier versions are not supported by configure anyway I removed it
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3436 c92efa57-630b-4861-b058-cf58834340f0
blas and lapack libraries are specified solely in BLAS_LIB and LAPACK_LIB,
no more in MYLIB. A Lapack library is always compiled but used only if
needed. Problem with conflicting essl/lapack on cineca sp5 solved (i hope)
Re-run configure before complaining that nothing works !
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3435 c92efa57-630b-4861-b058-cf58834340f0
The include file for C routines is generated by configure,
in a way that should be very general and robust. Beware:
you need to re-run configure to regenerate include/c_defs.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3423 c92efa57-630b-4861-b058-cf58834340f0
It had gone unnoticed for a long time, but the recent changes
made its presence noticeable via a rather obscure failure.
C_POINTER is defined integer*N instead of integer(kind=N).
The former definition is obsolescent but always valid, while the latter
may fail for compilers (ex. NAG) not using the length in bytes as kind
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3413 c92efa57-630b-4861-b058-cf58834340f0
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
recognize the correct length of fortran integer variables containing
C pointers, writing it into file include/fft_defs.h . Side effects
not unlikely, please check and correct if you can (and dare to).
Version number moved to 3.2cvs
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3407 c92efa57-630b-4861-b058-cf58834340f0
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.
now time information is taken only through:
cclock for the real wall clock time
scnds for cpu time of the running process
defined in file clib/cptimer.c
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
re-aligned configure and configure.ac
fixed minor format glitches signaled by g95
added __XLF preprocessing option
updated documentation and Make.*, removed obsolete Make.ibm*
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3374 c92efa57-630b-4861-b058-cf58834340f0
- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
template make.sys.in
- configure.old and related documentation removed;
a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
configure and configure.old and confined in a single script
(ifcmods.sh)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
Preprocessing flag -D__FFTMKL8 must be used (configure hasn't been
configured for this case). Whoever has access to MKL v.8 is invited
to try and to report if it works better than FFTW. Note from the author:
"it requires a minor bug correction in the MKL. It has been submitted
to Intel and will be integrated in their next release."
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3203 c92efa57-630b-4861-b058-cf58834340f0
the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
- Changed format when writing a copy of the UPF file: for some reason
the free format adds an initial blank character, causing the program
to fail when reading (in fixed format) additional info for spin-orbit.
Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
to weird machines is kindly requested to verify if things work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
and infrared cross-section for isolated molecules/cluster in vacuum.
It uses the CP as an underlying DFT engine, and a the frozen-phonon
approach for calculating the energy Hessian. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2512 c92efa57-630b-4861-b058-cf58834340f0
giannozz