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21 Commits

Author SHA1 Message Date
giannozz b9aca5db58 Manual update and cleanup; added RANLIB=echo to old Make.* 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1107 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-12 09:08:38 +00:00
giannozz 7fcd5e1a3c NEB at gamma (NEB/pwgneb.x) is now available. 
Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 11:41:08 +00:00
giannozz 1d6e63dd5e Doc updated, example 5 and some Make.* files corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@380 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-07 15:08:30 +00:00
giannozz 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +00:00
giannozz 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +00:00
giannozz e6eb7c8cb7 MKL problem fixed (maybe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-12 12:31:34 +00:00
cavazzon 71acabc344 New Machine file tested and fixed for ifc 7.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@161 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-18 08:11:58 +00:00
cavazzon c47c361862 Variables FFTW_INC_DIR and FFTW_LIB_DIR added to many machine files, 
this will be needed to link FFTW through "C" wrappers  in /clib and
to automatically detect the number of underscores.
The new machine files should be checked and possibly corrected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@159 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-17 23:02:38 +00:00
giannozz 868ba9919a Doc and install files updated (MKL problem) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@156 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-15 17:40:01 +00:00
degironc 84973267a1 minor fix to makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@137 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-26 16:34:29 +00:00
giannozz 7c0d2d8bef "configure" bug for pc cluster and intel 6 
Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-10 14:49:21 +00:00
giannozz b371f3eea6 More installation tweaking 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@105 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 16:28:38 +00:00
giannozz 5542a00340 Misc. installation and doc fixes 
T3D, T3E, __CRAY => __T3E  ; PC => __LINUX


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@99 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 13:59:04 +00:00
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +00:00
cavazzon e15471940a RANLIB removed, ar -> $(AR) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@78 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 09:41:45 +00:00
giannozz 312e17a71f FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@77 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-15 18:03:15 +00:00
cavazzon 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
cavazzon 6485045722 1) directory flib now contains only commons general pourpose subroutines, 
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .."  added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .

everything seem to compile fine,
at least on IBM
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:10:25 +00:00
giannozz 127cd0e6a4 Misc. changes to installation files 
small change in input.f90 to allow use of debugger
Do not (yet) use UPF format to write PPs in restart file:
other types of PP will not work
Example added, example documentation and PP in UPF format updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@19 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-24 18:28:58 +00:00
giannozz be381d0bd0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-20 10:47:49 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00