calculation if so required in input. Be prepared to unexpected side
effects, especially in postprocessing. Added Hubbard U for Ga and In.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8565 c92efa57-630b-4861-b058-cf58834340f0
(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 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
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
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
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
- 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
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1007 c92efa57-630b-4861-b058-cf58834340f0