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83 Commits

Author SHA1 Message Date
dalcorso 7ef3661f8b Modified files for complex band structure and conductance calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@318 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-24 09:59:22 +00:00
giannozz e212a3e854 Wrong coordinates written if atomic_positions='crystal' 
Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 08:36:08 +00:00
giannozz 507c2f80f5 makefile for hp pa-risc added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@311 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-15 11:55:02 +00:00
giannozz c11ace308e More NEC-SX6 fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@308 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-10 07:42:32 +00:00
giannozz 50721c74a0 more Nec fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@303 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-08 08:01:14 +00:00
giannozz 2a38c06ed0 Fixes for NEC SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@302 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-05 13:59:42 +00:00
giannozz 5e3397521b Example outputs updated. Manual updated. 
Added scripts from Tone, Makefile for cygwin.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@292 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-01 11:06:48 +00:00
cavazzon 534f1a5db5 FPMD berry_phase and polarizability made shareable by other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 16:59:11 +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
cavazzon de9a865b6c subroutine latgen and volume moved to flib 
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell

new common module ions_base with ionic basic variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 12:43:25 +00:00
giannozz b8c13f2a90 Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@238 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-16 08:57:45 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +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 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +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
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
giannozz ad12101094 removed -qnosave (problem in compilation) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@196 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-30 08:42:07 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +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 81e9693160 New machine file for beowulf 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@160 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-18 07:56:05 +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
giannozz 96ea2f812f Do not restart bfgs from previous results if restart_mode='from_scratch' 
(this time correct)
BEWARE: tmp_dir => outdir in all namelists and examples
misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@138 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-27 15:47:30 +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 8fae4e4de1 fix for problem when reading local potential fixed again 
Make.pc_abs fixed, minor documentation update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@126 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-19 10:48:33 +00:00
cavazzon 18a84020ef File Make.cp.irix replaced by the common Make.irix machine file 
In CPV/Makefile FPMD/Makefile LDFLAGS now used like in PW/Makefile


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@121 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-12 11:18:21 +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 c128a37fe2 duplicated routines in lapack removed 
Makefile in PP, PH, D3, Gamma fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@117 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-08 16:35:47 +00:00
cavazzon 3f162f79a2 Make.cp.alpha Make.cp.alphasc merged with Make.alpha Make.alphaMPI 
and removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@112 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-03 15:25:16 +00:00
giannozz e890d6dc48 More t3e glitches 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@107 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-03 10:39:45 +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
cavazzon 1802a8e777 PGI --> __PGI 
Make.cp.lnx --> Make.beowulf
essl specific dgemul replaced by dgemm


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@104 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 15:56:00 +00:00
cavazzon 688a4348f0 - Flag -qfree=f90 moved from FFLAGS to F90FLAGS in Make.ibm and Make.ibmsp, 
we still have some fixed format source file around.
- Make.cp.aix now replaced by Make.ibm (common to all codes)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@103 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-01 10:48:56 +00:00
cavazzon c9a26b199d - configure updated to create file intel.pcl in FPMD and CPV directory 
when using machine file "pc_ifc"
- small fix for library call in cgefa


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@102 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-28 17:41:54 +00:00
giannozz cb0e24eda7 File name harmonisation: 
filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs
Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@101 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-28 17:16:27 +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
cozzini 4b8edc6f84 fixed names in case construct in configure 
(Carlo&Stefano)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@98 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-27 11:01:04 +00:00
giannozz 9401532be0 Installation with Intel compiler merged: pc_ifc should install all codes 
PC => __INTEL , MKL => __MKL


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@96 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-26 21:25:31 +00:00
cavazzon 0d8fb8b997 CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI 
Make.origin now works for all codes, Make.cp.origin removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@95 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-25 22:45:04 +00:00
giannozz 4808f50277 Misc installation problems on SP3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@92 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-25 09:45:09 +00:00
giannozz afb4531f8e Bug in Gamma/raman.f90 fixed 
Bug in PP/work_function.f90 fixed (sort of)
LIB, LIBS => LIBS in all Makefiles


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@91 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-24 20:53:26 +00:00
cavazzon d16e2e87f7 - AIX changed in __AIX 
- Machine file Make.ibmsp now is common to all codes,
  Make.cp.ibmsp removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@90 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-23 11:34:24 +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
giannozz 071ccdaccc Added forgotten -D__MPI 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@83 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-18 17:16:45 +00:00
giannozz 28785fb665 Same FFTW preprocessed names in CP and PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@82 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-17 21:16:11 +00:00
cavazzon 4455df25ab fpmd.h merged with machine.h and eliminated 
use of machine.h extended to CPV in place of compiler macro
 other minor changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@79 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-16 15:16:33 +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
giannozz bcca3163f3 Compilation error in cp fixed, some installation cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@74 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 15:25:12 +00:00